Gaussian 09 GINC-KIMIK2104 CBGUSER 000155507 EM64L-G09RevD.01 31-Aug-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 386.20459999999974 0 1 AuxInfo=1/0/N:26,29,28,19,20,24,23,22,17,18,16,27,15,13,11,12,21,25,14,10,8,6,5,3,4,9,7,1,2/CRV:6.3,9.3,10.3,12.3,17.3,18.3/rA:58OOOOOOOOONCCCCCCC3C3CCC3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s1s2s12;s1s13;s10;;s16s17;s17;s10s19;s2s17;s6s15;s8s16;s18;s7s21;s10;s9s24s25;s7;s9;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;s22;s22;s23;s23;s24;s26;s26;s26;s3;s4;s5;s6;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12681.inp" -scrdir="/scratch/" chk=000155507.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 000155507 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 22 22 23 23 24 24 25 26 26 26 28 28 28 29 29 29 14 15 14 21 11 48 12 49 13 50 22 51 25 28 23 52 27 29 16 20 26 12 13 30 14 31 15 32 33 22 34 18 23 35 18 19 21 24 20 36 37 38 39 25 40 41 42 43 27 44 27 45 46 47 53 54 55 56 57 58 1.4257 1.4286 1.4272 1.3654 1.4285 0.9725 1.4273 0.9724 1.4252 0.9724 1.4161 0.9726 1.3633 1.4258 1.4111 0.9722 1.3625 1.4262 1.4881 1.4676 1.468 1.5287 1.5288 1.097 1.5286 1.0965 1.5305 1.0969 1.0982 1.5255 1.0986 1.5312 1.5409 1.099 1.4057 1.5013 1.4023 1.4058 1.5251 1.0968 1.0962 1.0971 1.0986 1.3927 1.0951 1.0936 1.0936 1.0946 1.3958 1.0876 1.3909 1.0935 1.0962 1.0961 1.0934 1.0944 1.0946 1.0947 1.0933 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 12 13 22 25 23 27 16 16 20 3 3 3 12 12 13 4 4 4 11 11 14 5 5 5 11 11 15 1 1 1 2 2 12 1 1 1 13 13 22 10 10 10 18 18 23 18 18 19 16 16 17 17 17 17 20 20 36 10 10 10 19 19 38 2 2 17 6 6 6 15 15 40 8 8 8 16 16 42 18 18 27 7 7 21 10 10 10 45 45 46 9 9 24 7 7 7 53 53 54 9 9 9 56 56 57 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 15 21 48 49 50 51 28 52 29 20 26 26 12 13 30 13 30 30 11 14 31 14 31 31 11 15 32 15 32 32 2 12 33 12 33 33 13 22 34 22 34 34 18 23 35 23 35 35 19 21 21 17 24 24 20 36 37 36 37 37 19 38 39 38 39 39 17 25 25 15 40 41 40 41 41 16 42 43 42 43 43 27 44 44 21 27 27 45 46 47 46 47 47 24 25 25 53 54 55 54 55 55 56 57 58 57 58 58 112.5517 116.918 107.4125 108.0672 107.9883 107.6239 116.994 107.2796 117.0218 112.3496 111.7127 109.1134 109.4515 108.0128 106.3911 111.2238 110.586 111.014 109.3864 108.2595 106.8107 111.3333 110.2748 110.6421 109.3134 109.3017 107.4012 110.7783 109.4002 110.5747 109.7416 110.5294 109.6121 107.9357 108.4931 110.4857 109.9526 107.5459 108.4703 111.7212 111.0543 107.968 114.5683 108.0882 109.0113 109.593 106.0889 109.4073 119.9386 120.2359 119.8199 121.1028 120.4364 118.4129 110.6959 109.1146 110.7389 110.2991 108.015 107.9344 109.7118 110.255 110.9808 107.7696 110.7031 107.3435 120.4505 119.1202 120.4292 108.5662 107.7308 108.3659 111.4627 111.7585 108.8279 107.9714 108.9623 108.5157 112.5963 111.9235 106.7764 120.9956 120.143 118.8608 120.1785 120.0118 119.8083 111.8912 110.4076 111.9834 105.8375 108.3479 108.1129 119.3659 120.6009 120.0331 108.2105 110.6387 110.6142 108.6272 108.6056 110.0767 110.6179 108.269 110.4997 108.6524 110.0639 108.6756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 21 21 21 14 14 48 48 48 49 49 49 50 50 50 51 51 51 28 28 25 25 25 52 52 52 29 29 27 27 27 20 20 20 26 26 26 16 16 16 26 26 26 16 16 16 20 20 20 3 3 3 13 13 13 30 30 30 3 3 3 12 12 12 30 30 30 4 4 4 11 11 11 31 31 31 5 5 5 11 11 11 32 32 32 1 1 1 13 13 13 34 34 34 10 10 23 23 35 35 10 10 10 18 18 18 35 35 35 19 19 21 21 18 18 18 21 21 21 18 18 19 19 16 16 17 17 17 17 17 36 36 36 37 37 37 2 2 17 17 18 18 44 44 7 7 21 21 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 14 14 14 15 15 15 14 14 14 21 21 11 11 11 12 12 12 13 13 13 22 22 22 25 25 28 28 28 23 23 23 27 27 29 29 29 16 16 16 16 16 16 20 20 20 20 20 20 26 26 26 26 26 26 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 18 18 18 18 19 19 19 19 19 19 21 21 21 21 24 24 24 24 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 27 27 27 2 12 33 13 22 34 1 12 33 17 25 12 13 30 11 14 31 11 15 32 15 40 41 21 27 53 54 55 16 42 43 24 25 56 57 58 18 23 35 18 23 35 19 38 39 19 38 39 45 46 47 45 46 47 4 14 31 4 14 31 4 14 31 5 15 32 5 15 32 5 15 32 1 2 33 1 2 33 1 2 33 1 22 34 1 22 34 1 22 34 6 40 41 6 40 41 6 40 41 17 24 17 24 17 24 8 42 43 8 42 43 8 42 43 16 24 16 24 20 36 37 20 36 37 2 25 2 25 27 44 27 44 10 38 39 10 38 39 10 38 39 7 27 7 27 9 25 9 25 9 24 9 24 178.9043 -62.1648 59.851 63.2013 -174.9473 -58.4139 -59.1932 -179.7091 60.5461 -89.9991 90.1371 179.1477 57.9128 -61.3423 61.2137 -60.2668 -179.4415 -61.8643 59.5374 179.536 -58.1047 62.7341 -179.675 89.5635 -90.0034 179.8994 61.0034 -61.2451 179.5025 -57.911 57.9971 90.0093 -90.0069 60.746 179.6963 -61.3942 -35.8618 -158.3556 82.8113 -158.872 78.6342 -40.199 63.4073 -178.0529 -59.2485 -172.1337 -53.5939 65.2105 -60.4012 -178.0021 61.4731 174.7669 57.166 -63.3588 72.5467 -167.8482 -44.6365 -168.181 -48.5758 74.6358 -44.3469 75.2583 -161.5301 -69.8097 169.6867 47.5379 170.0626 49.559 -72.5899 46.4722 -74.0315 163.8197 174.1462 -65.8329 52.6454 53.874 173.895 -67.6267 -69.1275 50.8935 169.3717 -176.4016 64.2671 -56.3418 -55.891 -175.2223 64.1688 65.5689 -53.7624 -174.3712 58.7838 -59.7225 178.252 179.528 61.0217 -61.0038 -58.0783 -176.5847 61.3898 3.9436 -178.6119 125.6184 -56.9371 -116.3639 61.0806 65.0208 -55.3114 -175.6104 -60.4675 179.2003 58.9013 -176.398 63.2697 -57.0292 0.1536 -177.3413 -178.983 3.5221 26.0889 -95.473 145.861 -154.7709 83.6672 -34.9987 178.0078 -2.1302 -1.1299 178.7322 179.7297 -0.5389 -2.7582 176.9733 -57.4859 -177.5518 65.3343 63.3757 -56.6901 -173.8041 -178.8793 61.0548 -56.0591 0.1653 179.7331 -179.6985 -0.1308 -179.4594 0.5568 0.8058 -179.1781 0.501 -179.5153 -179.0675 0.9162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 331 348 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 58 58 58 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= 27028 NPrTT= 137199 LenC2= 22689 LenP2D= 68196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.68D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 331 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00252 0.00335 0.00498 0.00513 0.00679 0.00749 0.00773 0.00845 0.00960 0.01017 0.01145 0.01304 0.01334 0.01354 0.01418 0.01561 0.01621 0.02004 0.02063 0.02081 0.02144 0.02177 0.02237 0.02448 0.02623 0.02833 0.03024 0.03161 0.03603 0.03671 0.03921 0.04651 0.04737 0.04886 0.05057 0.05141 0.05173 0.05246 0.05517 0.05590 0.05632 0.05866 0.05941 0.06008 0.06091 0.06169 0.06321 0.06447 0.06770 0.07055 0.07118 0.07412 0.07502 0.08615 0.08743 0.08998 0.09066 0.09318 0.09938 0.10161 0.10316 0.10777 0.10804 0.11118 0.11274 0.11356 0.11458 0.11569 0.14014 0.14574 0.14947 0.15510 0.15617 0.15728 0.15816 0.15875 0.15973 0.16009 0.16022 0.16075 0.16121 0.16144 0.16210 0.16260 0.16389 0.16897 0.17227 0.17586 0.17788 0.18206 0.18921 0.19390 0.20347 0.20592 0.22257 0.22895 0.23554 0.23760 0.24408 0.24489 0.25099 0.25127 0.26398 0.26663 0.27616 0.27930 0.28098 0.28457 0.28756 0.29692 0.29913 0.30677 0.31292 0.32636 0.33508 0.33707 0.33745 0.33826 0.33926 0.33964 0.34026 0.34043 0.34061 0.34097 0.34103 0.34179 0.34210 0.34279 0.34286 0.34321 0.34358 0.34382 0.34421 0.34427 0.34451 0.34504 0.34733 0.35079 0.35130 0.35575 0.36579 0.37990 0.38742 0.39357 0.40806 0.41066 0.41474 0.41590 0.42215 0.42315 0.43067 0.43361 0.43961 0.45107 0.45248 0.46851 0.48096 0.48211 0.49993 0.51475 0.52505 0.52653 0.52861 0.53222 0.54628 0.57290 0.63076 RFO step: Lambda=-3.97610103D-08. 1 2 0.00062940 0.00000061 0.00000055 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 2.77594 2.78940 2.71612 2.71650 2.76827 1.87579 2.76019 1.87592 2.79354 1.87674 2.75512 1.89521 2.66984 2.80274 2.74825 1.91277 2.65590 2.79972 2.83195 2.80726 2.79688 2.92130 2.92007 2.11119 2.89819 2.09676 2.91322 2.08583 2.10422 2.90618 2.10921 2.88812 2.97527 2.10856 2.67688 2.86655 2.67628 2.66986 2.90137 2.09293 2.08403 2.08970 2.11108 2.68610 2.10134 2.08268 2.10331 2.08339 2.66342 2.07024 2.69640 2.08535 2.08651 2.10821 2.07999 2.08866 2.08214 2.08155 2.07978 2.09129 1.99782 1.98179 1.88201 1.86910 1.90352 1.89268 2.01401 1.77932 2.04879 2.02430 1.95910 1.96690 1.84713 1.94574 1.91537 1.98800 1.87933 1.88665 1.92039 1.89892 1.94578 1.88836 1.90394 1.90551 1.91037 1.98682 1.81297 1.91082 1.91938 1.92118 1.84379 1.87946 1.91881 1.94569 1.93424 1.93863 1.86006 1.79362 1.90968 2.04108 1.93246 1.91791 1.98361 1.84534 1.93469 1.93787 1.87950 1.88087 2.09155 2.07285 2.11823 2.13296 2.06380 2.08571 1.90663 1.93339 1.92505 1.90520 1.93865 1.85460 1.92521 1.87383 1.94974 1.92156 1.91615 1.87629 2.04208 2.10593 2.13435 1.91740 1.94764 1.86483 1.89695 1.93802 1.89926 1.90238 1.93743 1.88760 1.90995 1.93138 1.89519 2.12319 2.11464 2.04530 2.16766 2.05516 2.06029 1.92091 1.91257 1.96570 1.88297 1.88851 1.89108 2.04259 2.14877 2.08907 1.83582 1.91159 1.92688 1.92238 1.93011 1.93466 1.94086 1.82818 1.92475 1.93030 1.91959 1.91846 3.03790 -1.16425 0.95010 1.13945 -2.98794 -0.95071 -1.49006 2.75647 0.58754 -1.71688 1.46735 2.98283 0.81253 -1.27715 -0.92285 -2.98883 1.19195 -1.25982 0.88470 2.97411 -0.86412 1.24105 -2.96803 1.02842 -2.12727 3.10540 1.03980 -1.09525 -0.55307 1.55188 -2.65391 2.22492 -0.99677 1.12846 -3.06917 -1.00584 -0.39226 -2.52213 1.72743 -2.68801 1.46530 -0.56833 0.99437 3.08827 -1.14197 -2.99671 -0.90281 1.15013 -0.91407 -2.98204 1.19481 3.04487 0.97690 -1.12943 1.13525 -3.07545 -1.00441 -3.00424 -0.93176 1.13928 -0.91230 1.16017 -3.05197 -1.07427 3.01989 0.90695 3.12012 0.93109 -1.18185 1.03232 -1.15671 3.01353 3.06844 -1.19992 0.96654 0.98239 2.99721 -1.11952 -1.08766 0.92716 3.09362 -3.10371 1.18631 -1.02836 -0.95944 -2.95261 1.11591 1.15241 -0.84076 -3.05543 0.94680 -1.18873 3.00586 2.97684 0.84131 -1.24729 -1.08456 3.06310 0.97450 -0.15968 3.02302 1.91805 -1.18244 -2.30986 0.87284 0.75045 -1.37130 2.82413 -1.40852 2.75292 0.66515 2.82022 0.69848 -1.38928 0.08682 -3.09637 -3.09008 0.00991 0.49706 -1.60222 2.63261 -2.60829 1.57563 -0.47273 -3.13597 -0.03776 -0.03025 3.06796 3.10599 -0.04692 0.00435 3.13463 -1.01499 -3.07986 1.14098 1.10149 -0.96338 -3.02573 3.14083 1.07595 -0.98640 -0.00939 -3.13685 -3.10605 0.04968 3.07248 0.00812 -0.05823 -3.12260 0.06129 3.12074 -3.09351 -0.03406 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00000 -0.00002 0.00010 -0.00012 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00006 -0.00006 -0.00008 0.00008 -0.00003 -0.00039 -0.00033 -0.00040 0.00029 0.00040 0.00034 -0.00042 -0.00034 -0.00042 -0.00003 -0.00006 0.00063 0.00059 0.00054 0.00005 0.00001 -0.00003 0.00063 0.00065 0.00064 -0.00020 -0.00020 -0.00022 0.00025 0.00020 0.00016 0.00018 0.00015 -0.00015 -0.00005 -0.00019 -0.00123 -0.00127 -0.00140 -0.00145 -0.00148 0.00006 -0.00008 -0.00009 0.00006 -0.00009 -0.00009 -0.00009 -0.00019 -0.00017 -0.00009 -0.00019 -0.00016 -0.00016 -0.00015 -0.00015 -0.00017 -0.00017 -0.00017 0.00005 0.00014 0.00014 0.00007 0.00015 0.00015 0.00011 0.00019 0.00019 -0.00031 -0.00026 -0.00029 -0.00026 -0.00021 -0.00024 -0.00027 -0.00022 -0.00025 0.00009 0.00010 0.00017 0.00009 0.00011 0.00017 0.00011 0.00012 0.00019 -0.00003 -0.00007 -0.00010 0.00001 -0.00004 -0.00007 0.00000 -0.00004 -0.00007 0.00042 0.00043 0.00038 0.00041 0.00041 0.00037 0.00046 0.00047 0.00042 -0.00005 -0.00002 0.00019 0.00022 0.00007 0.00009 0.00015 0.00019 0.00006 0.00001 0.00004 -0.00009 0.00016 0.00019 0.00006 0.00006 0.00003 0.00007 0.00004 -0.00005 -0.00011 -0.00009 -0.00006 -0.00013 -0.00011 0.00002 0.00005 0.00004 0.00006 -0.00004 -0.00012 -0.00001 -0.00009 0.00007 0.00016 0.00013 0.00012 0.00020 0.00017 0.00009 0.00017 0.00014 -0.00017 -0.00013 -0.00020 -0.00015 -0.00015 -0.00009 -0.00007 -0.00002 0.00026 0.00021 0.00021 0.00017 2.77597 2.78949 2.71611 2.71656 2.76830 1.87577 2.76022 1.87592 2.79355 1.87674 2.75520 1.89520 2.66978 2.80273 2.74835 1.91270 2.65595 2.79971 2.83198 2.80726 2.79684 2.92134 2.92004 2.11120 2.89816 2.09676 2.91321 2.08582 2.10422 2.90614 2.10920 2.88812 2.97517 2.10856 2.67687 2.86654 2.67629 2.66987 2.90134 2.09292 2.08403 2.08970 2.11107 2.68608 2.10134 2.08267 2.10327 2.08340 2.66340 2.07024 2.69642 2.08536 2.08652 2.10822 2.07999 2.08865 2.08214 2.08156 2.07978 2.09130 1.99770 1.98178 1.88210 1.86905 1.90350 1.89271 2.01405 1.77910 2.04865 2.02432 1.95909 1.96690 1.84704 1.94576 1.91538 1.98807 1.87929 1.88667 1.92034 1.89900 1.94575 1.88837 1.90392 1.90551 1.91042 1.98674 1.81297 1.91084 1.91935 1.92121 1.84382 1.87934 1.91880 1.94577 1.93424 1.93864 1.85998 1.79364 1.90965 2.04119 1.93246 1.91786 1.98364 1.84551 1.93465 1.93788 1.87940 1.88081 2.09158 2.07282 2.11823 2.13291 2.06380 2.08574 1.90667 1.93339 1.92505 1.90523 1.93859 1.85458 1.92520 1.87379 1.94976 1.92150 1.91621 1.87631 2.04208 2.10592 2.13437 1.91736 1.94764 1.86479 1.89696 1.93807 1.89926 1.90242 1.93733 1.88746 1.91006 1.93147 1.89520 2.12316 2.11462 2.04535 2.16767 2.05516 2.06028 1.92093 1.91261 1.96570 1.88294 1.88850 1.89106 2.04269 2.14864 2.08909 1.83584 1.91158 1.92688 1.92236 1.93009 1.93470 1.94088 1.82824 1.92470 1.93022 1.91967 1.91843 3.03751 -1.16458 0.94970 1.13974 -2.98754 -0.95036 -1.49048 2.75613 0.58712 -1.71691 1.46729 2.98347 0.81312 -1.27661 -0.92280 -2.98882 1.19191 -1.25919 0.88535 2.97476 -0.86433 1.24084 -2.96825 1.02866 -2.12707 3.10557 1.03997 -1.09510 -0.55322 1.55183 -2.65410 2.22370 -0.99804 1.12705 -3.07062 -1.00733 -0.39220 -2.52221 1.72734 -2.68796 1.46521 -0.56842 0.99428 3.08808 -1.14214 -2.99680 -0.90300 1.14997 -0.91423 -2.98219 1.19466 3.04469 0.97673 -1.12960 1.13531 -3.07532 -1.00427 -3.00418 -0.93162 1.13943 -0.91220 1.16036 -3.05178 -1.07457 3.01962 0.90666 3.11987 0.93088 -1.18209 1.03205 -1.15694 3.01328 3.06853 -1.19982 0.96671 0.98248 2.99732 -1.11934 -1.08756 0.92728 3.09381 -3.10374 1.18624 -1.02847 -0.95943 -2.95264 1.11584 1.15241 -0.84080 -3.05550 0.94722 -1.18830 3.00624 2.97724 0.84172 -1.24692 -1.08410 3.06357 0.97492 -0.15973 3.02300 1.91824 -1.18222 -2.30980 0.87293 0.75060 -1.37111 2.82418 -1.40852 2.75296 0.66506 2.82038 0.69867 -1.38922 0.08688 -3.09635 -3.09001 0.00995 0.49701 -1.60233 2.63251 -2.60835 1.57550 -0.47284 -3.13595 -0.03771 -0.03022 3.06802 3.10594 -0.04704 0.00434 3.13454 -1.01491 -3.07970 1.14111 1.10161 -0.96318 -3.02556 3.14091 1.07613 -0.98625 -0.00956 -3.13697 -3.10625 0.04953 3.07233 0.00802 -0.05830 -3.12261 0.06155 3.12096 -3.09329 -0.03389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.006419 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.854466e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 22 22 23 23 24 24 25 26 26 26 28 28 28 29 29 29 14 15 14 21 11 48 12 49 13 50 22 51 25 28 23 52 27 29 16 20 26 12 13 30 14 31 15 32 33 22 34 18 23 35 18 19 21 24 20 36 37 38 39 25 40 41 42 43 27 44 27 45 46 47 53 54 55 56 57 58 1.469 1.4761 1.4373 1.4375 1.4649 0.9926 1.4606 0.9927 1.4783 0.9931 1.4579 1.0029 1.4128 1.4831 1.4543 1.0122 1.4054 1.4815 1.4986 1.4855 1.48 1.5459 1.5452 1.1172 1.5337 1.1096 1.5416 1.1038 1.1135 1.5379 1.1161 1.5283 1.5744 1.1158 1.4165 1.5169 1.4162 1.4128 1.5353 1.1075 1.1028 1.1058 1.1171 1.4214 1.112 1.1021 1.113 1.1025 1.4094 1.0955 1.4269 1.1035 1.1041 1.1156 1.1007 1.1053 1.1018 1.1015 1.1006 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 12 13 22 25 23 27 16 16 20 3 3 3 12 12 13 4 4 4 11 11 14 5 5 5 11 11 15 1 1 1 2 2 12 1 1 1 13 13 22 10 10 10 18 18 23 18 18 19 16 16 17 17 17 17 20 20 36 10 10 10 19 19 38 2 2 17 6 6 6 15 15 40 8 8 8 16 16 42 18 18 27 7 7 21 10 10 10 45 45 46 9 9 24 7 7 7 53 53 54 9 9 9 56 56 57 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 15 21 48 49 50 51 28 52 29 20 26 26 12 13 30 13 30 30 11 14 31 14 31 31 11 15 32 15 32 32 2 12 33 12 33 33 13 22 34 22 34 34 18 23 35 23 35 35 19 21 21 17 24 24 20 36 37 36 37 37 19 38 39 38 39 39 17 25 25 15 40 41 40 41 41 16 42 43 42 43 43 27 44 44 21 27 27 45 46 47 46 47 47 24 25 25 53 54 55 54 55 55 56 57 58 57 58 58 114.4669 113.548 107.831 107.0913 109.0634 108.4424 115.3943 101.9477 117.3871 115.9836 112.2481 112.695 105.8328 111.4825 109.7427 113.904 107.6778 108.097 110.0305 108.8001 111.4851 108.1949 109.0876 109.1776 109.4559 113.8363 103.8756 109.4821 109.9725 110.0754 105.6412 107.6852 109.9398 111.4798 110.8237 111.0752 106.5734 102.7669 109.4165 116.945 110.7217 109.888 113.6526 105.7301 110.8499 111.0317 107.6874 107.7659 119.8372 118.7656 121.3654 122.2095 118.2469 119.5022 109.2418 110.7752 110.2974 109.1598 111.0764 106.2605 110.3064 107.3627 111.712 110.0971 109.7874 107.5033 117.0025 120.6611 122.2892 109.8587 111.5914 106.8472 108.6871 111.0405 108.8193 108.9986 111.0067 108.1515 109.4323 110.6602 108.5864 121.6501 121.16 117.1869 124.1976 117.7518 118.0458 110.0603 109.5823 112.6262 107.8864 108.2034 108.3511 117.032 123.1153 119.6949 105.1846 109.5263 110.4023 110.1441 110.5872 110.8481 111.2029 104.7471 110.2801 110.5982 109.9845 109.9197 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 14 14 14 21 21 21 14 14 48 48 48 49 49 49 50 50 50 51 51 51 28 28 25 25 25 52 52 52 29 29 27 27 27 20 20 20 26 26 26 16 16 16 26 26 26 16 16 16 20 20 20 3 3 3 13 13 13 30 30 30 3 3 3 12 12 12 30 30 30 4 4 4 11 11 11 31 31 31 5 5 5 11 11 11 32 32 32 1 1 1 13 13 13 34 34 34 10 10 23 23 35 35 10 10 10 18 18 18 35 35 35 19 19 21 21 18 18 18 21 21 21 18 18 19 19 16 16 17 17 17 17 17 36 36 36 37 37 37 2 2 17 17 18 18 44 44 7 7 21 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 14 14 14 15 15 15 14 14 14 21 21 11 11 11 12 12 12 13 13 13 22 22 22 25 25 28 28 28 23 23 23 27 27 29 29 29 16 16 16 16 16 16 20 20 20 20 20 20 26 26 26 26 26 26 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 18 18 18 18 19 19 19 19 19 19 21 21 21 21 24 24 24 24 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 27 27 2 12 33 13 22 34 1 12 33 17 25 12 13 30 11 14 31 11 15 32 15 40 41 21 27 53 54 55 16 42 43 24 25 56 57 58 18 23 35 18 23 35 19 38 39 19 38 39 45 46 47 45 46 47 4 14 31 4 14 31 4 14 31 5 15 32 5 15 32 5 15 32 1 2 33 1 2 33 1 2 33 1 22 34 1 22 34 1 22 34 6 40 41 6 40 41 6 40 41 17 24 17 24 17 24 8 42 43 8 42 43 8 42 43 16 24 16 24 20 36 37 20 36 37 2 25 2 25 27 44 27 44 10 38 39 10 38 39 10 38 39 7 27 7 27 9 25 9 25 9 24 9 174.0588 -66.7063 54.4366 65.2859 -171.1964 -54.4715 -85.3743 157.9341 33.6634 -98.3697 84.0727 170.9038 46.5544 -73.1753 -52.8753 -171.2475 68.2935 -72.1825 50.6895 170.4042 -49.5107 71.1067 -170.0558 58.9239 -121.8838 177.9266 59.5759 -62.7534 -31.6888 88.9164 -152.0581 127.4788 -57.1109 64.6559 -175.8505 -57.6306 -22.4746 -144.5072 98.9744 -154.0119 83.9555 -32.5629 56.9731 176.9447 -65.4302 -171.6991 -51.7274 65.8976 -52.3726 -170.8584 68.4577 174.458 55.9722 -64.7117 65.0452 -176.2105 -57.5485 -172.1304 -53.3862 65.2759 -52.2712 66.473 -174.8649 -61.551 173.0267 51.9643 178.7698 53.3476 -67.7148 59.1474 -66.2748 172.6628 175.8089 -68.7503 55.3787 56.2866 171.7274 -64.1436 -62.3184 53.1225 177.2515 -177.8297 67.9705 -58.9209 -54.9721 -169.1719 63.9367 66.028 -48.1718 -175.0632 54.2476 -68.109 172.223 170.5602 48.2036 -71.4644 -62.1404 175.503 55.835 -9.1487 173.2064 109.8964 -67.7486 -132.3453 50.0098 42.9975 -78.5695 161.8105 -80.7024 157.7305 38.1105 161.587 40.0199 -79.6001 4.9747 -177.409 -177.0484 0.5679 28.4793 -91.8002 150.8374 -149.4438 90.2768 -27.0857 -179.678 -2.1634 -1.7333 175.7814 177.9598 -2.6882 0.2493 179.6012 -58.1544 -176.4629 65.3733 63.1108 -55.1976 -173.3615 179.956 61.6476 -56.5163 -0.538 -179.7281 -177.9637 2.8462 176.0399 0.465 -3.3366 -178.9116 3.5119 178.8053 -177.245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.20459999999974 AuxInfo=1/0/N:26,29,28,19,20,24,23,22,17,18,16,27,15,13,11,12,21,25,14,10,8,6,5,3,4,9,7,1,2/CRV:6.3,9.3,10.3,12.3,17.3,18.3/rA:58OOOOOOOOONCCCCCCC3C3CCC3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s1s2s12;s1s13;s10;;s16s17;s17;s10s19;s2s17;s6s15;s8s16;s18;s7s21;s10;s9s24s25;s7;s9;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;s22;s22;s23;s23;s24;s26;s26;s26;s3;s4;s5;s6;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2193648 0.1118180 0.0940900 -18.76374 -18.76238 -18.75001 -18.74774 -13.98580 -10.01651 -9.96701 -9.96444 -9.96282 -9.96212 -9.94957 -9.94873 -9.94605 -9.94067 -9.94045 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-0.00393 0.06808 -0.08883 0.18499 0.05183 -0.11473 -0.00472 -0.00267 0.02542 -0.02008 0.14026 0.03763 -0.03024 0.23709 -0.03323 0.14364 -0.06961 0.01613 -0.02604 -0.07712 0.09692 -0.07282 -0.33215 0.30252 0.38787 -0.06745 0.15712 0.09920 -0.45044 0.05436 -0.23203 0.13646 0.26531 -0.85250 -0.84927 0.29529 0.22717 0.61210 -0.59079 0.08496 -0.27563 0.64950 0.00666 0.59429 0.46278 0.48386 0.06291 0.03878 -0.76966 -0.40722 -0.04419 0.18466 0.86584 -0.69279 0.78143 -0.34052 0.01857 -0.07863 -0.96880 -0.27280 0.16599 -0.81134 -0.14896 -0.40603 0.01977 0.03545 -0.18044 0.14818 0.15424 0.05902 0.04158 0.22072 -0.08985 0.12363 -0.19356 -0.27556 -0.10489 0.06769 -0.11700 0.24443 0.12457 -0.12851 0.05999 -0.33164 0.11630 -0.06005 -0.08606 -0.01710 -0.04116 -0.00647 -0.06448 0.00452 0.08421 0.04989 0.00083 0.08231 0.00688 -0.00420 -0.00409 0.00103 -0.19300 0.01752 0.03036 -0.06001 0.00188 0.01231 -0.01227 0.03927 -0.00898 -0.00007 -0.00208 -0.01033 -0.00107 -0.02699 0.01360 -0.00007 -0.00127 -0.00017 -0.00212 -0.00191 -0.00206 0.00094 -0.01138 0.00848 0.01533 0.00497 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 3.0892 -1.1495 -3.2954 4.6609 -156.8682 -166.5098 -173.5596 0.5828 1.9521 11.6544 8.7776 -0.8639 -7.9137 0.5828 1.9521 11.6544 126.8254 10.3987 3.3224 8.3869 -13.2277 -77.3654 32.0106 13.4691 -22.3021 -85.6220 -9421.9111 -3911.0218 -1796.8337 18.6461 -85.2704 17.7642 41.4881 -113.3236 152.2438 -2249.4223 -1856.2556 -1101.5235 152.0693 60.7987 43.0020 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.20459999999974 AuxInfo=1/0/N:26,29,28,19,20,24,23,22,17,18,16,27,15,13,11,12,21,25,14,10,8,6,5,3,4,9,7,1,2/CRV:6.3,9.3,10.3,12.3,17.3,18.3/rA:58OOOOOOOOONCCCCCCC3C3CCC3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s1s2s12;s1s13;s10;;s16s17;s17;s10s19;s2s17;s6s15;s8s16;s18;s7s21;s10;s9s24s25;s7;s9;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;s22;s22;s23;s23;s24;s26;s26;s26;s3;s4;s5;s6;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2165514 0.1126212 0.0859777 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= 333 333 333 333 333 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27028 NPrTT= 137199 LenC2= 22504 LenP2D= 67570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.05D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 333 333 333 333 333 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1470.71248588896 -1470.88993128358 -0.177445394623 -1471.17561589337 -0.285684609792 -1471.20038392758 -0.024768034207 -1471.20805287964 -0.007668952065 -1471.21055032373 -0.002497444087 -1471.21059531290 -0.000044989170 -1471.21060186012 -0.000006547218 -1471.21053931492 0.000062545203 -1471.21054027287 -0.000000957955 -1471.21054021279 0.000000060082 -1471.21054050365 -0.000000290866 -1471.21054051020 -0.000000006547 -1471.21054051064 -0.000000000441 -1471.21054051084 -0.000000000198 -1471.21054051084 -0.000000000004 -1471.21054051 16 1.466685481047e+03 -9.792335251386e+03 3.681352316161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1865494851. IVT= 386850 IEndB= 386850 NGot= 2818572288 MDV= 974331538 LenX= 974331538 LenY= 974209993 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= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21539736e+00 -4.52237522e-01 -1.29651103e+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 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010836999 0.025267822 0.008023837 -0.029557891 -0.012978769 0.021613907 -0.004260272 -0.008069965 0.027747708 0.001086221 -0.013954512 0.027554031 -0.032958603 0.005421041 -0.008149961 0.016591631 0.012859375 -0.029256097 -0.027632577 0.017496034 -0.019007877 -0.031737887 -0.009113779 -0.011793221 0.009376997 0.028012940 0.028089061 0.000263426 -0.004004810 0.000737211 -0.003248561 0.017307693 0.006034024 -0.001723850 -0.004332456 -0.002478209 0.023132598 -0.001850005 0.002334903 -0.001873921 -0.002117681 0.009581899 -0.020511716 0.005146563 -0.007047589 -0.005784878 -0.001088473 -0.010567864 -0.000234533 -0.008872035 -0.004477943 0.001568454 -0.004399325 0.004521029 0.001370142 -0.002123464 0.007398504 -0.011101923 0.000096131 -0.010296503 0.026972528 0.006098850 -0.014008167 -0.004698818 -0.001815797 0.007924398 0.013933524 0.004432407 0.011929820 0.009272388 -0.007134764 -0.005332173 -0.001088966 -0.002977042 0.007522668 -0.001128713 -0.001483176 -0.009746316 0.015202861 -0.015677065 -0.010488748 -0.000742621 0.003385789 0.016826288 -0.005422040 0.008117856 -0.011116519 0.012671673 -0.003733511 -0.013874164 -0.000032679 0.002237777 0.001860599 -0.002708854 0.001526654 0.001526291 0.003847564 -0.008040688 -0.012920762 0.001823781 -0.008841340 -0.010113417 0.013335843 0.005178841 0.005664503 0.000130155 -0.005763367 -0.006102609 -0.006990679 0.000088626 0.003826864 0.003850112 -0.005766057 -0.002690293 0.002529368 0.002786886 0.014065168 -0.010854704 0.000150018 0.010407007 -0.001998197 -0.002855860 -0.003318913 0.012715881 -0.007273284 0.004229129 0.006243089 0.011245784 0.009244007 0.003664810 0.004697229 -0.001565765 0.003550560 0.004147004 -0.004874628 -0.003382463 -0.004847441 0.000610873 0.009440922 0.001632118 0.012133089 -0.015122041 -0.000344688 -0.009656066 0.006198092 -0.012501211 -0.011627047 0.005295144 -0.010145595 -0.014799215 0.012888450 0.000487060 0.012219782 -0.002090341 0.003489663 -0.016443821 -0.005021644 0.002560455 -0.001933760 0.007241359 0.004286357 0.004332896 0.000454018 -0.007160542 0.005767562 -0.008561864 -0.001289538 -0.004199821 0.001210871 0.004529035 0.003391372 0.003771774 -0.002129767 -0.009230958 0.032958603 0.010849908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1471.28072112501 -1471.28072921819 -0.000008093181 -1471.28072914166 0.000000076528 -1471.28072926328 -0.000000121623 -1471.28072926530 -0.000000002018 -1471.28072926671 -0.000000001411 -1471.28072926679 -0.000000000074 -1471.28072927 7 1.464511089614e+03 -9.717202763622e+03 3.644971750490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1865494851. IVT= 386850 IEndB= 386850 NGot= 2818572288 MDV= 974331538 LenX= 974331538 LenY= 974209993 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= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799143 -18.794951 -18.791062 -18.787826 -18.782559 -18.776007 -18.772095 -18.742576 -18.728087 -14.009498 -10.020090 -9.978110 -9.976958 -9.973682 -9.972046 -9.966651 -9.965503 -9.962604 -9.947785 -9.941761 -9.940352 -9.932099 -9.930290 -9.927094 -9.922114 -9.918629 -9.916949 -9.904317 -9.896065 -1.003196 -0.970492 -0.964635 -0.952616 -0.947236 -0.943112 -0.934437 -0.908680 -0.906524 -0.849808 -0.784346 -0.732807 -0.726334 -0.715749 -0.705120 -0.672730 -0.654498 -0.639441 -0.627551 -0.617114 -0.601642 -0.599931 -0.569248 -0.565654 -0.554004 -0.550099 -0.540406 -0.500092 -0.495993 -0.490553 -0.483275 -0.474279 -0.466128 -0.456081 -0.451313 -0.445901 -0.441562 -0.437993 -0.427956 -0.424449 -0.411580 -0.409139 -0.403457 -0.401480 -0.399540 -0.393835 -0.389967 -0.383754 -0.376610 -0.374934 -0.371752 -0.367934 -0.365449 -0.362328 -0.359139 -0.348726 -0.342772 -0.331604 -0.325631 -0.323987 -0.318576 -0.312987 -0.309156 -0.305983 -0.300502 -0.296189 -0.292294 -0.280633 -0.275114 -0.264982 -0.262472 -0.254591 -0.247273 -0.241925 -0.233785 -0.230395 -0.228259 -0.211193 -0.209677 -0.196130 -0.189961 -0.182755 -0.044023 -0.032489 -0.010199 0.012407 0.024648 0.047236 0.058117 0.058819 0.062559 0.065195 0.075512 0.080409 0.086656 0.088524 0.090061 0.095322 0.097176 0.102076 0.110023 0.112272 0.119591 0.122871 0.124696 0.127192 0.129493 0.132508 0.134877 0.137441 0.143989 0.145482 0.153149 0.157405 0.162031 0.163219 0.166191 0.167561 0.169360 0.176393 0.178225 0.180774 0.184142 0.187422 0.190822 0.192241 0.194547 0.196539 0.200617 0.205172 0.207466 0.213871 0.218998 0.222161 0.229203 0.233498 0.234084 0.240246 0.247686 0.253017 0.260622 0.266496 0.267476 0.274408 0.284148 0.293672 0.298155 0.302151 0.308044 0.309408 0.311944 0.318258 0.322682 0.326545 0.330312 0.335243 0.338006 0.339644 0.347432 0.352739 0.363068 0.366206 0.372295 0.378970 0.380166 0.384721 0.387572 0.393169 0.399379 0.402252 0.407395 0.408492 0.415358 0.426144 0.428387 0.432779 0.441809 0.444638 0.449269 0.455928 0.466112 0.479520 0.488140 0.494370 0.498917 0.509755 0.515239 0.525196 0.537308 0.551419 0.561328 0.580343 0.592127 0.595844 0.606135 0.614947 0.625365 0.633361 0.637418 0.650104 0.657697 0.682581 0.697645 0.703645 0.711426 0.722563 0.738556 0.740925 0.760854 0.771564 0.784385 0.786331 0.793297 0.801527 0.820844 0.824987 0.834656 0.838947 0.851536 0.858772 0.860590 0.864578 0.871301 0.881019 0.892912 0.897189 0.907033 0.912452 0.917082 0.920755 0.924343 0.937002 0.949879 0.957130 0.964703 0.974604 0.987511 0.991020 0.996320 1.006543 1.016420 1.020302 1.022916 1.031706 1.043924 1.051701 1.058715 1.070770 1.088928 1.093763 1.102101 1.117816 1.120281 1.124717 1.130402 1.136839 1.140729 1.149121 1.150490 1.158129 1.173004 1.173526 1.184060 1.192355 1.202790 1.209536 1.217808 1.224007 1.248378 1.252758 1.256879 1.287449 1.298016 1.328245 1.355651 1.369551 1.398838 1.429142 1.442139 1.505816 1.615340 1.635437 1.690806 1.718776 1.725202 1.755491 1.764902 1.781651 1.817395 1.886332 22.317246 22.401117 22.508891 22.526107 22.529661 22.533299 22.537820 22.569371 22.576510 22.589291 22.600030 22.615438 22.633981 22.645133 22.661830 22.683744 22.708173 22.744171 22.831849 31.538577 41.449300 41.510804 41.525475 41.531320 41.533298 41.547416 41.570466 41.578720 41.600493 29.116063 29.118330 29.117203 29.116072 29.118155 29.117343 29.117983 29.118495 29.118441 22.049591 15.959375 15.958114 15.957937 15.957730 15.957469 15.954846 15.954308 15.955351 15.958671 15.957907 15.958409 15.958969 15.958479 15.958346 15.957241 15.953262 15.952625 15.952692 15.955553 2.340708 2.394020 2.482125 2.514202 2.573321 2.618501 2.665453 2.590565 2.379350 1.839336 1.616334 1.843222 1.730898 1.581720 1.672056 1.714647 1.606865 1.735857 1.687779 1.614822 1.789646 1.565623 1.720260 1.592961 1.347887 1.634440 1.601460 1.518919 1.651426 1.583386 1.563693 1.434544 1.337441 1.595907 1.497023 1.354432 1.825373 1.329230 1.544534 1.510047 1.569250 1.487299 1.411793 1.302136 1.401543 1.298610 1.289736 1.315328 1.203791 1.546025 1.348507 1.434831 1.188397 1.592225 1.310716 1.476159 1.384297 1.705294 1.430065 1.329413 1.882912 2.107377 2.033800 1.733345 1.654239 2.102568 1.889848 1.839742 2.208416 2.171692 2.209723 2.141810 2.223691 2.178839 2.188585 2.215660 2.190255 1.804575 2.180325 2.102617 1.876892 1.808246 1.617632 1.684990 1.943251 2.073454 1.858965 1.925551 1.880952 1.622422 1.871322 1.802883 1.821334 1.938185 1.537449 1.351540 1.334982 1.467163 1.518708 1.612712 1.766434 1.877436 1.292384 1.488269 1.763593 1.516400 1.447418 1.603862 1.501575 1.401764 1.476877 1.516914 1.578970 1.763939 1.595645 1.709294 1.639969 1.254508 1.296970 1.527687 1.521103 1.499269 1.464057 1.841504 1.548294 1.455247 1.986316 1.489222 1.837577 1.776145 1.804360 1.435696 2.459230 1.988786 1.754753 1.596644 2.120418 1.781997 1.766544 2.029879 1.695905 1.918663 1.646283 1.737881 1.479756 1.480796 1.805767 1.743462 1.683701 1.499286 1.796080 1.767544 2.049977 1.896799 1.917590 1.635105 1.696502 2.222467 1.917753 1.831890 1.844259 2.027988 2.158859 2.078208 2.080767 2.184508 2.032675 1.976632 2.099409 2.109049 2.195688 1.998338 2.350495 2.273941 2.147124 2.099621 2.003450 1.910015 2.118607 1.907325 2.095671 2.023267 1.929424 2.130596 1.782568 1.880489 1.911708 2.110455 1.961147 1.970040 2.090044 2.597631 2.223559 2.553538 2.394441 2.176446 2.309035 2.370448 2.385853 2.553476 2.464826 2.321949 2.410316 2.544987 2.295705 2.480134 2.328750 2.321260 2.607878 2.749607 2.635014 2.649771 2.711549 2.600011 2.669875 2.649454 2.546019 2.648982 2.811520 2.896877 2.725527 2.888814 2.946159 2.925601 2.866186 2.927055 2.758314 2.789237 2.781271 2.894368 2.854495 2.800982 2.827971 2.864997 2.805331 2.770660 2.889430 2.829867 2.784641 2.818227 2.744861 2.761641 2.874856 2.824112 2.837012 2.771134 2.814367 2.784691 2.759118 2.747489 2.720887 2.726726 2.801541 2.861641 2.772201 2.785864 2.818198 2.792612 2.816481 2.922709 2.813546 2.902338 2.832881 2.736321 2.837123 2.826231 2.851770 2.903712 2.875370 3.026553 3.116803 2.971991 3.044836 3.331668 3.224982 3.136836 3.149744 3.111173 3.450690 3.217841 3.889333 4.231691 5.051923 5.058244 4.936312 5.154021 5.096901 5.376770 5.412128 5.418989 57.407125 57.417580 57.408836 57.400717 57.400543 57.391254 57.398399 57.397840 57.405082 57.392490 57.403350 57.383794 57.398981 57.392517 57.398553 57.390744 57.396188 57.399166 57.392141 80.071013 105.853766 105.846503 105.846044 105.846391 105.849031 105.843388 105.841948 105.840727 105.839047 1.464511089614D+03 PT36263.300S 2017-08-31T20:40:53.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13228 0.85937 0.93711 0.91540 1.19708 1.10516 1.15266 0.35442 0.30641 0.28810 1.13217 0.85950 0.93164 0.90425 1.04863 1.29399 1.14387 0.19692 0.39729 0.34473 1.13229 0.85949 0.94364 0.90904 0.98403 1.33709 1.14429 0.20624 0.50666 0.38053 1.13230 0.85946 0.94656 0.91024 1.30101 1.02321 1.13710 0.46260 0.25859 0.35223 1.13228 0.85950 0.94232 0.91356 1.16958 1.23308 1.06500 0.40795 0.41830 0.27210 1.13225 0.85957 0.94153 0.88866 1.00740 1.31210 1.15620 0.23248 0.50839 0.39446 1.13214 0.85959 0.92802 0.89627 1.16613 1.28855 1.03637 0.33757 0.39275 0.21919 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79914 -18.79495 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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 1 O 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0.51198 0.28150 0.51232 0.29869 0.51460 0.26624 0.51740 0.30428 0.51744 0.25036 0.51204 0.22268 0.51396 0.25046 0.51297 0.25517 0.50948 0.28509 0.47738 0.15628 0.47894 0.15294 0.48654 0.17686 0.46315 0.13342 0.46386 0.17953 0.51414 0.25894 0.51263 0.25998 0.50885 0.22596 0.50920 0.23056 0.51417 0.25836 0.51249 0.26988 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283439 -0.282673 -0.458676 -0.453271 -0.434078 -0.467338 -0.336238 -0.432205 -0.287290 -0.185290 -0.143629 -0.096173 -0.204779 0.024421 -0.066363 -0.270599 0.190243 0.457468 -0.524902 -0.418380 0.037470 -0.345931 -0.336327 -0.616586 0.061204 -0.626928 0.220143 -0.519567 -0.518349 0.204941 0.239176 0.270177 0.228980 0.218681 0.209692 0.235732 0.266496 0.224906 0.206522 0.188992 0.219158 0.178317 0.232201 0.265280 0.235579 0.231859 0.205427 0.366342 0.368123 0.336607 0.403432 0.356609 0.226916 0.227387 0.265192 0.260245 0.227468 0.217627 0.00000 -2.20656352e-01 -9.10191234e-01 4.75606538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5609 -2.3135 1.2089 2.6698 -157.0028 -174.5599 -173.8130 -0.0174 11.5291 0.1673 11.4557 -6.1013 -5.3544 -0.0174 11.5291 0.1673 56.5711 -42.7261 76.5565 9.8240 -60.8001 15.6259 -85.0274 21.8403 28.1714 -59.9836 -9935.8448 -4657.2549 -1411.9474 280.0383 -50.6836 393.9190 -74.7338 116.8286 -70.2762 -2466.2368 -1927.4703 -1042.8554 -11.1863 -67.0535 213.0771 0 -1471.2807293 9.815E-9 1.16E-5 8.517054,-4.5361887,-3.9808653,-0.0129019,8.5716047,0.1243869 C01 [X(C19H29N1O9)] -0.2206564 -0.9101912 0.4756065 @ -0.000011203 0.000018368 0.000033775 -0.000008453 0.000001904 -0.000000115 0.000002211 0.000010436 0.000005794 -0.000009653 0.000000779 -0.000007319 -0.000004228 0.000018180 0.000003286 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-0.000003136 0.000003587 -0.000004157 0.000003354 -0.000001028 0.000000264 0.000007108 0.000001781 0.000005552 0.000004429 -0.000002544 -0.000006465 0.000003217 -0.000008401 0.000003454 -0.000004162 -0.000003352 -0.000005229 -0.000005827 -0.000003192 0.000001719 -0.000009325 0.000001007 0.000002137 0.000001506 0.000006299 0.000003122 0.000005278 0.000008543 -0.000016816 -0.000005018 0.000000057 -0.000008410 -0.000001698 -0.000010117 0.000002240 -0.000007098 -0.000000451 0.000000084 -0.000006102 -0.000001110 0.000004686 -0.000003278 -0.000006921 0.000000699 -0.000000290 -0.000001424 -0.000000755 -0.000007813 -0.000001366 0.000001257 0.000003092 -0.000002406 0.000000997 -0.000004970 -0.000001434 0.000010665 0.000007963 0.000013584 0.000019699 0.000009624 0.000017645 -0.000000185 -0.000000768 0.000003738 0.000001297 0.000000886 -0.000001185 0.000001345 -0.000000374 0.000000514 0.000001045 0.000002727 0.000005057 -0.000003794 0.000003956 0.000007326 0.000005933 0.000002667 -0.000001077 386.20459999999974 AuxInfo=1/0/N:26,29,28,19,20,24,23,22,17,18,16,27,15,13,11,12,21,25,14,10,8,6,5,3,4,9,7,1,2/CRV:6.3,9.3,10.3,12.3,17.3,18.3/rA:58OOOOOOOOONCCCCCCC3C3CCC3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s1s2s12;s1s13;s10;;s16s17;s17;s10s19;s2s17;s6s15;s8s16;s18;s7s21;s10;s9s24s25;s7;s9;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;s22;s22;s23;s23;s24;s26;s26;s26;s3;s4;s5;s6;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000155507 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C19H29NO9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.20459999999974 0 1 AuxInfo=1/0/N:26,29,28,19,20,24,23,22,17,18,16,27,15,13,11,12,21,25,14,10,8,6,5,3,4,9,7,1,2/CRV:6.3,9.3,10.3,12.3,17.3,18.3/rA:58OOOOOOOOONCCCCCCC3C3CCC3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s1s2s12;s1s13;s10;;s16s17;s17;s10s19;s2s17;s6s15;s8s16;s18;s7s21;s10;s9s24s25;s7;s9;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;s22;s22;s23;s23;s24;s26;s26;s26;s3;s4;s5;s6;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26236.inp" -scrdir="/scratch/" chk=000155507-Freq.chk nprocshared=12 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 000155507 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000508 0.000109 0.085068 0.022661 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.747189e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3136.4391754966 348 812 348 111 111 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 58 58 58 1.00e+00 60 F C19H29NO9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.20459999999974 AuxInfo=1/0/N:26,29,28,19,20,24,23,22,17,18,16,27,15,13,11,12,21,25,14,10,8,6,5,3,4,9,7,1,2/CRV:6.3,9.3,10.3,12.3,17.3,18.3/rA:58OOOOOOOOONCCCCCCC3C3CCC3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s1s2s12;s1s13;s10;;s16s17;s17;s10s19;s2s17;s6s15;s8s16;s18;s7s21;s10;s9s24s25;s7;s9;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;s22;s22;s23;s23;s24;s26;s26;s26;s3;s4;s5;s6;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2165514 0.1126212 0.0859777 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= 27028 NPrTT= 137199 LenC2= 22504 LenP2D= 67570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.05D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 333 333 333 333 333 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1470.84277757545 -1470.89174782640 -0.048970250954 -1471.24177891535 -0.350031088952 -1471.26803882951 -0.026259914157 -1471.27761271911 -0.009573889600 -1471.28049090263 -0.002878183519 -1471.28055562785 -0.000064725218 -1471.28056495453 -0.000009326684 -1471.28061980462 -0.000054850085 -1471.28062042352 -0.000000618908 -1471.28062064190 -0.000000218380 -1471.28062126811 -0.000000626204 -1471.28062129587 -0.000000027761 -1471.28062129675 -0.000000000876 -1471.28062129697 -0.000000000226 -1471.28062129692 0.000000000051 -1471.28062129694 -0.000000000020 -1471.28062130 17 1.464511615714e+03 -9.717203495266e+03 3.644972082758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1865496823. IVT= 388822 IEndB= 388822 NGot= 2818572288 MDV= 974329566 LenX= 974329566 LenY= 974208021 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= 60726 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 2818571356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1865124996. 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= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 3.71D+02 8.48D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 1.39D+02 2.67D+00. 174 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 4.26D-01 3.64D-02. 174 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 1.60D-04 7.53D-04. 109 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 1.94D-08 7.46D-06. 4 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 2.09D-12 8.73D-08. 2 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 1.45D-15 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 811 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.434 13.246 267.141 -6.717 10.587 185.300 447.070 11.835 458.446 -24.117 20.897 323.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9015S 2017-08-31T20:53:36.000+02:00 -18.79916 -18.79494 -18.79105 -18.78781 -18.78255 -18.77601 -18.77208 -18.74258 -18.72809 -14.00950 -10.02007 -9.97811 -9.97694 -9.97368 -9.97202 -9.96664 -9.96550 -9.96260 -9.94779 -9.94176 -9.94035 -9.93211 -9.93029 -9.92710 -9.92212 -9.91863 -9.91695 -9.90432 -9.89606 -1.00319 -0.97049 -0.96463 -0.95261 -0.94723 -0.94311 -0.93443 -0.90868 -0.90653 -0.84981 -0.78435 -0.73280 -0.72633 -0.71575 -0.70512 -0.67273 -0.65450 -0.63944 -0.62755 -0.61711 -0.60164 -0.59993 -0.56925 -0.56565 -0.55400 -0.55010 -0.54040 -0.50009 -0.49598 -0.49055 -0.48328 -0.47428 -0.46613 -0.45608 -0.45131 -0.44590 -0.44156 -0.43800 -0.42795 -0.42445 -0.41158 -0.40914 -0.40345 -0.40148 -0.39954 -0.39383 -0.38997 -0.38375 -0.37661 -0.37493 -0.37175 -0.36793 -0.36545 -0.36233 -0.35914 -0.34873 -0.34277 -0.33160 -0.32563 -0.32399 -0.31857 -0.31298 -0.30915 -0.30598 -0.30050 -0.29618 -0.29229 -0.28063 -0.27511 -0.26498 -0.26247 -0.25459 -0.24727 -0.24193 -0.23378 -0.23039 -0.22826 -0.21119 -0.20968 -0.19613 -0.18996 -0.18275 -0.04402 -0.03249 -0.01019 0.01243 0.02466 0.04725 0.05812 0.05882 0.06256 0.06521 0.07552 0.08041 0.08667 0.08852 0.09006 0.09532 0.09719 0.10208 0.11002 0.11228 0.11960 0.12288 0.12470 0.12720 0.12950 0.13252 0.13487 0.13745 0.14399 0.14548 0.15317 0.15743 0.16205 0.16323 0.16620 0.16757 0.16936 0.17641 0.17824 0.18077 0.18415 0.18743 0.19083 0.19224 0.19456 0.19653 0.20062 0.20517 0.20747 0.21387 0.21901 0.22216 0.22922 0.23352 0.23409 0.24027 0.24769 0.25304 0.26064 0.26650 0.26749 0.27441 0.28415 0.29367 0.29816 0.30214 0.30808 0.30945 0.31196 0.31830 0.32269 0.32653 0.33035 0.33522 0.33803 0.33964 0.34744 0.35274 0.36307 0.36621 0.37231 0.37897 0.38017 0.38472 0.38758 0.39319 0.39939 0.40226 0.40740 0.40849 0.41537 0.42618 0.42840 0.43279 0.44182 0.44465 0.44928 0.45592 0.46611 0.47952 0.48814 0.49440 0.49895 0.50975 0.51527 0.52520 0.53730 0.55141 0.56133 0.58033 0.59209 0.59585 0.60614 0.61498 0.62536 0.63337 0.63742 0.65012 0.65769 0.68257 0.69767 0.70364 0.71141 0.72256 0.73857 0.74093 0.76085 0.77158 0.78438 0.78633 0.79330 0.80153 0.82084 0.82499 0.83467 0.83897 0.85151 0.85877 0.86060 0.86460 0.87131 0.88103 0.89290 0.89719 0.90704 0.91246 0.91708 0.92075 0.92436 0.93699 0.94988 0.95715 0.96470 0.97461 0.98751 0.99102 0.99631 1.00655 1.01645 1.02031 1.02292 1.03171 1.04394 1.05171 1.05871 1.07077 1.08894 1.09377 1.10211 1.11782 1.12030 1.12473 1.13041 1.13684 1.14073 1.14912 1.15049 1.15811 1.17300 1.17355 1.18407 1.19237 1.20277 1.20953 1.21780 1.22401 1.24839 1.25277 1.25685 1.28743 1.29804 1.32824 1.35565 1.36957 1.39884 1.42915 1.44214 1.50580 1.61534 1.63544 1.69082 1.71879 1.72521 1.75549 1.76492 1.78166 1.81742 1.88631 22.31725 22.40113 22.50890 22.52611 22.52966 22.53330 22.53783 22.56937 22.57651 22.58929 22.60003 22.61545 22.63398 22.64514 22.66183 22.68374 22.70817 22.74417 22.83185 31.53857 41.44931 41.51081 41.52548 41.53132 41.53329 41.54743 41.57047 41.57873 41.60049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283536 -0.282657 -0.458682 -0.453351 -0.434115 -0.467361 -0.336320 -0.432183 -0.287318 -0.185501 -0.143645 -0.095828 -0.204942 0.024762 -0.066276 -0.270334 0.190122 0.456876 -0.524741 -0.418182 0.037992 -0.345826 -0.336511 -0.616471 0.061019 -0.626906 0.220176 -0.519445 -0.518244 0.204930 0.238951 0.270313 0.228752 0.218668 0.209676 0.235736 0.266424 0.224856 0.206497 0.188942 0.219120 0.178398 0.232238 0.265267 0.235604 0.231854 0.205437 0.366336 0.368122 0.336586 0.403421 0.356631 0.226867 0.227369 0.265177 0.260195 0.227456 0.217601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O 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 -0.283536 -0.282657 -0.092346 -0.085229 -0.097528 -0.063940 -0.336320 -0.075552 -0.287318 -0.185501 0.061285 0.143124 0.065371 0.253514 0.152393 -0.060658 0.190122 0.456876 -0.022581 0.013172 0.037992 0.062236 0.074125 -0.351203 0.061019 0.045989 0.220176 0.199967 0.187008 0.00000 9.69959120e-02 -9.06882893e-01 -5.20338364e-01 2.91434274e+02 1.32461920e+01 2.67141497e+02 -6.71694462e+00 1.05872231e+01 1.85300147e+02 -9.1026 -5.9692 -0.0003 -0.0002 0.0005 6.6253 20.0636 29.2062 32.6215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9019 29.1210 32.4930 40.5008 52.9906 64.2010 79.8381 83.3921 89.3957 91.8128 97.9819 110.1177 115.9081 136.9278 147.7577 152.3988 159.9111 178.6723 187.0677 195.2390 208.0756 218.7931 221.3361 237.3149 246.6919 267.8441 272.1832 289.9175 304.0513 314.2163 327.7246 330.4774 342.9582 353.7365 364.8584 372.8511 388.1035 401.3419 412.1183 427.8849 439.2761 457.4884 459.2846 479.6662 506.1612 527.7071 542.3944 551.2425 573.3194 587.8381 605.9778 622.3462 643.5027 655.8102 693.2681 699.8274 705.9469 727.9486 775.5017 797.9867 823.0748 853.9757 868.7813 889.2095 901.1436 908.8863 929.2298 947.7840 963.9961 966.8950 974.8799 984.1572 998.6605 1004.4219 1011.9325 1015.3326 1018.6949 1035.0466 1041.6169 1046.1285 1074.0942 1078.0696 1082.5585 1092.9775 1096.0154 1103.3501 1112.7120 1113.9463 1115.2432 1133.5807 1153.0955 1157.3932 1161.3906 1180.1452 1182.5468 1195.9547 1198.1122 1202.2595 1208.8707 1221.1825 1224.3952 1236.5322 1246.4359 1263.5610 1275.6712 1288.9540 1296.0021 1304.3268 1315.2782 1322.3059 1327.5653 1333.9203 1339.3128 1342.3085 1350.2409 1359.4215 1362.4623 1369.2988 1371.3172 1382.8595 1397.2429 1399.0876 1408.5103 1419.4795 1436.7457 1439.7120 1445.4321 1454.8560 1455.4698 1464.1556 1470.5429 1472.0238 1476.2614 1477.2416 1483.7709 1485.6636 1490.2375 1573.3796 1605.9524 2887.4726 2895.0138 2902.6805 2906.5644 2917.8332 2932.9199 2944.0836 2953.7688 2981.0843 2987.4923 2992.6428 3003.3150 3031.0506 3036.5610 3066.9269 3067.5487 3074.9241 3083.1621 3089.2116 3090.5115 3096.5549 3128.8040 3130.0815 3142.5233 3209.3124 3355.0117 3529.3958 3541.9054 3543.0549 5.8798 5.7320 5.3878 4.2408 5.2420 2.5194 4.8295 4.2208 2.5425 3.2106 6.4766 5.1687 2.1549 1.5487 3.7815 3.0442 1.9822 3.1109 3.7593 3.0179 1.8287 3.8682 2.0171 3.6489 2.5720 4.5743 4.0954 4.2921 3.5222 3.7453 1.6464 2.0771 4.4364 3.9741 5.8360 3.1465 3.1166 5.4029 1.5725 4.5194 2.2984 1.3651 3.1497 3.8046 5.2380 3.9434 3.8728 4.6157 4.2450 3.9692 4.0036 4.4956 5.1577 4.3239 1.9098 3.0506 1.6570 1.2163 4.4442 3.9537 3.5718 2.7295 2.9626 1.6628 5.2981 3.1493 5.2398 6.4781 4.7218 6.0730 3.1917 3.1652 3.4533 4.4865 2.2118 3.9842 3.2726 2.6897 3.1056 2.2948 2.0145 3.5031 3.0505 3.5313 3.3246 1.2539 2.2696 1.2490 1.4219 2.0594 1.3289 1.3356 1.3914 1.3091 1.2824 1.7616 1.4974 1.2760 1.9075 1.1726 1.6316 1.5546 1.2067 1.1803 1.6740 1.2068 2.8869 1.3330 1.4354 1.3204 1.5172 1.4105 1.5754 1.5678 1.3081 3.4097 1.1843 1.5608 1.5446 1.2527 2.2948 1.2326 1.8422 1.2842 1.2087 1.3289 1.1596 1.0915 1.0620 1.0920 1.0701 2.5310 1.0578 1.0570 1.0549 1.1150 1.0810 8.4722 7.8009 1.0704 1.0764 1.0562 1.0819 1.0820 1.0723 1.0841 1.0696 1.0337 1.0305 1.0666 1.0848 1.0905 1.0786 1.0921 1.0859 1.0944 1.0943 1.1006 1.0986 1.1027 1.1050 1.1047 1.0913 1.0629 1.0679 1.0659 1.0656 1.0655 0.0014 0.0029 0.0034 0.0041 0.0087 0.0061 0.0181 0.0173 0.0120 0.0159 0.0366 0.0369 0.0171 0.0171 0.0486 0.0417 0.0299 0.0585 0.0775 0.0678 0.0466 0.1091 0.0582 0.1211 0.0922 0.1933 0.1788 0.2126 0.1918 0.2179 0.1042 0.1337 0.3074 0.2930 0.4577 0.2577 0.2766 0.5128 0.1574 0.4875 0.2613 0.1683 0.3915 0.5157 0.7907 0.6470 0.6713 0.8264 0.8221 0.8081 0.8662 1.0259 1.2584 1.0957 0.5408 0.8803 0.4865 0.3797 1.5747 1.4834 1.4257 1.1728 1.3175 0.7746 2.5349 1.5328 2.6657 3.4286 2.5853 3.3451 1.7872 1.8062 2.0292 2.6668 1.3345 2.4199 2.0009 1.6978 1.9852 1.4797 1.3693 2.3988 2.1063 2.4855 2.3530 0.8993 1.6557 0.9131 1.0420 1.5591 1.0411 1.0542 1.1058 1.0742 1.0566 1.4845 1.2664 1.0866 1.6424 1.0303 1.4411 1.4005 1.1046 1.1103 1.6050 1.1813 2.8569 1.3362 1.4630 1.3603 1.5755 1.4787 1.6649 1.6644 1.4051 3.7126 1.2953 1.7243 1.7113 1.4114 2.6396 1.4216 2.1534 1.5246 1.4700 1.6229 1.4275 1.3612 1.3255 1.3793 1.3634 3.2312 1.3583 1.3591 1.3683 1.4500 1.4144 12.3570 11.8538 5.2583 5.3151 5.2431 5.3854 5.4274 5.4346 5.5362 5.4980 5.4125 5.4188 5.6280 5.7648 5.9031 5.8595 6.0523 6.0205 6.0966 6.1289 6.1885 6.1821 6.2297 6.3731 6.3771 6.3496 6.4501 7.0822 7.8231 7.8762 7.8804 0.5425 1.6122 0.4658 1.1152 1.4653 7.1062 1.5804 5.0855 9.9168 1.2694 4.4846 0.1687 0.2444 2.9589 0.1564 3.2066 1.9978 2.1940 2.9836 5.6333 0.2077 7.8063 1.3574 3.7537 0.6773 7.2902 6.8861 9.0209 7.7729 8.1434 25.5422 56.6512 2.1126 7.4157 1.4851 15.8310 3.4534 5.9214 85.5674 18.0831 27.1435 172.3736 41.2788 6.8120 10.0965 5.9968 12.5844 13.9651 6.7389 1.0014 11.2060 4.9803 3.8874 14.6107 32.4357 9.6194 137.4742 136.4702 8.1661 14.6966 11.0841 14.5137 12.2960 5.2774 15.5637 11.7014 94.2917 205.1983 156.2706 129.5710 19.7778 26.3957 118.1871 69.7112 19.2867 55.9086 42.8752 12.1611 101.8098 73.1923 18.0277 43.2081 34.0563 22.5669 21.3786 5.7876 2.2193 6.2754 17.5148 12.9024 17.5486 8.2753 37.2879 10.2952 12.9703 9.3146 46.6163 34.9933 2.9910 19.9019 5.8836 12.4242 19.4811 14.3294 1.4780 30.8006 119.5613 13.5533 55.0314 23.1076 31.0921 4.9903 13.5777 19.5834 12.4935 12.1357 22.4796 47.2657 0.8110 40.5213 68.5129 71.1473 14.5664 5.9211 7.9449 14.0543 21.5635 12.7804 10.8080 5.4946 9.1672 98.7043 18.6357 9.0297 18.0551 18.5354 14.0649 18.6189 19.9425 48.6187 18.2644 149.3824 15.6170 36.0527 172.3850 25.5506 82.0196 70.5673 66.8641 12.1829 32.4982 40.2468 45.5251 39.2822 13.7256 7.3868 36.9520 21.1966 32.3319 24.7758 12.9182 21.1064 5.0066 106.7445 284.2749 12.8263 16.4875 24.5010 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.00 -0.02 0.00 -0.02 0.09 0.01 -0.02 0.02 -0.02 -0.01 0.19 0.15 0.04 -0.15 0.13 0.03 -0.10 0.00 -0.02 0.08 -0.22 -0.01 -0.03 -0.01 -0.02 0.05 -0.05 0.00 -0.07 0.06 0.01 0.02 -0.01 -0.02 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