Gaussian 09 GINC-KIMIK2022 CBGUSER 000149590 EM64L-G09RevD.01 28-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 376.2377999999997 0 1 AuxInfo=1/0/N:28,29,27,15,23,25,24,26,16,11,12,13,14,19,21,20,22,18,17,10,7,6,8,9,1,2,3,4,5/E:(11,12,13)(25,26,27)(28,29)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,28.1,29.1/rA:53OOOO1O1NNN2NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6;s6;s1s10;s2s10;s3s10;s11;s7s15;s7;s17;s17;s8s18;s8s19;s9s18;s19;s20;s21;s22;s24s26;s23;s25s28;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s1;s2;s3;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6871.inp" -scrdir="/scratch/" chk=000149590.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149590 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 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 25 25 26 26 27 28 28 29 12 44 13 45 14 46 9 9 10 11 30 16 17 43 20 21 22 12 13 14 15 31 32 33 34 35 36 37 38 16 39 40 41 42 18 19 20 22 21 23 24 25 26 28 47 27 48 29 49 27 50 51 29 52 53 1.423 0.9723 1.4227 0.9725 1.4229 0.9725 1.2516 1.2517 1.4561 1.4578 1.0202 1.4243 1.4213 1.0169 1.3471 1.3471 1.4265 1.5421 1.5441 1.5435 1.5317 1.0917 1.0962 1.0968 1.0951 1.0968 1.0948 1.0943 1.0965 1.5283 1.0976 1.0985 1.0989 1.0905 1.3985 1.3985 1.4051 1.4058 1.4051 1.4057 1.3922 1.3923 1.3915 1.3917 1.0865 1.3971 1.0886 1.3971 1.0886 1.389 1.0874 1.0861 1.3891 1.0857 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 10 10 11 16 16 17 20 4 4 5 6 6 6 12 12 13 6 6 6 15 15 31 1 1 1 10 10 33 2 2 2 10 10 35 3 3 3 10 10 37 11 11 11 16 16 39 7 7 7 15 15 41 7 7 18 17 17 20 17 17 21 8 8 18 8 8 19 9 9 18 19 19 28 20 20 27 21 21 29 22 22 27 24 24 26 23 23 29 25 25 28 1 2 3 6 6 6 7 7 7 8 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 14 14 14 15 15 15 15 15 15 16 16 16 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 28 28 28 29 29 29 44 45 46 11 30 30 17 43 43 21 5 22 22 12 13 14 13 14 14 15 31 32 31 32 32 10 33 34 33 34 34 10 35 36 35 36 36 10 37 38 37 38 38 16 39 40 39 40 40 15 41 42 41 42 42 18 19 19 20 22 22 21 23 23 18 24 24 19 25 25 18 26 26 28 47 47 27 48 48 29 49 49 27 50 50 26 51 51 29 52 52 28 53 53 107.052 107.1588 107.1334 110.9206 109.4484 109.6392 122.525 116.225 113.3752 120.0942 122.5488 118.7216 118.7296 107.3686 109.0068 108.4672 111.7454 111.7251 108.4449 111.9588 114.8287 110.0185 104.8238 107.1633 107.6264 110.3835 107.9298 108.3406 110.6372 111.9111 107.4975 111.0414 106.465 106.3683 111.1813 113.0964 108.3524 111.1213 105.8086 107.734 113.0751 110.6922 108.1436 114.5979 109.0944 108.3585 109.9465 108.7925 105.6596 110.7173 108.1492 114.1547 106.4617 113.625 103.003 121.6983 117.7293 120.5724 117.7814 121.7771 120.4415 117.7752 121.7831 120.4417 121.8856 120.0622 118.0523 121.8912 120.0557 118.0531 124.8083 114.8096 120.3821 120.387 122.5722 117.0398 121.6578 119.7804 118.5619 121.6557 119.7736 118.5707 119.5083 121.4384 119.0534 119.9581 119.9222 120.1197 119.5014 120.2559 120.2427 119.9611 119.9374 120.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 45 45 45 46 46 46 11 11 11 30 30 30 10 10 10 30 30 30 17 17 17 43 43 43 16 16 43 43 21 21 20 20 4 4 5 5 6 6 6 13 13 13 14 14 14 6 6 6 12 12 12 14 14 14 6 6 6 12 12 12 13 13 13 6 6 6 31 31 31 32 32 32 11 11 11 39 39 39 40 40 40 7 7 19 19 7 7 18 18 17 17 22 22 17 17 20 20 17 17 23 23 17 17 21 21 8 8 18 18 8 8 19 19 9 9 18 18 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 23 23 52 52 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 12 12 12 13 13 13 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 20 20 21 21 22 22 22 22 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 16 16 16 16 16 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 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 29 29 29 29 27 27 27 27 29 29 29 29 10 33 34 10 35 36 10 37 38 12 13 14 12 13 14 15 31 32 15 31 32 15 41 42 15 41 42 18 19 18 19 18 24 19 25 18 26 18 26 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 3 37 38 3 37 38 3 37 38 16 39 40 16 39 40 16 39 40 7 41 42 7 41 42 7 41 42 20 22 20 22 21 23 21 23 8 24 8 24 9 26 9 26 8 25 8 25 28 47 28 47 27 48 27 48 29 49 29 49 27 50 27 50 29 52 29 52 26 51 26 51 28 53 28 53 24 51 24 51 25 53 25 53 -179.4387 -58.4138 57.702 179.1225 57.9656 -57.4385 -178.7867 58.1166 -57.372 179.9971 -58.7842 59.11 -58.9002 62.3184 -179.7874 160.4475 41.074 -80.5049 39.4574 -79.9161 158.5051 176.7373 -66.9797 47.0063 -36.2625 80.0205 -165.9935 -90.0103 90.003 122.1479 -57.8388 -0.0127 -179.9896 0.013 -179.9927 -89.9901 90.0209 90.0007 -89.9882 59.5381 -59.8599 -179.7131 -59.9432 -179.3411 60.8056 178.3477 58.9497 -60.9035 -158.8036 -40.4606 81.7038 -40.2935 78.0495 -159.7861 83.2882 -158.3688 -36.2044 178.7437 -62.4393 59.0766 60.5889 179.4058 -59.0783 -63.005 55.8119 177.3279 62.0171 -61.7287 -176.3004 -172.88 63.3742 -51.1975 -58.702 177.5522 62.9805 -177.6923 64.9839 -47.6804 -54.4025 -171.7263 75.6094 60.8627 -56.4611 -169.1254 -179.9963 0.003 -0.01 179.9893 179.9971 -0.006 0.0102 -179.9928 0.0111 179.9885 -179.9882 -0.0108 0.0097 179.9981 -179.991 -0.0027 -0.0117 179.9939 179.9913 -0.0031 -179.9962 0.3676 0.0007 -179.6355 179.9936 -0.0094 0.0158 -179.9872 -179.9894 0.0003 0.0051 179.9948 -179.9991 -0.0008 0.0115 -179.9902 -0.0002 -179.9142 179.6556 -0.2584 -0.0073 179.9882 179.9957 -0.0088 -0.0047 179.9761 -179.9946 -0.0138 -0.0066 179.9979 179.995 -0.0004 0.0022 -179.9786 179.9162 -0.0646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 318 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= 24753 NPrTT= 126934 LenC2= 19792 LenP2D= 59978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.30D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00307 0.00410 0.00430 0.00530 0.00538 0.00741 0.00873 0.01146 0.01318 0.01398 0.01501 0.01731 0.01876 0.01974 0.02061 0.02081 0.02112 0.02134 0.02140 0.02155 0.02159 0.02168 0.02183 0.02184 0.02200 0.02203 0.02208 0.02219 0.02236 0.02272 0.02329 0.02560 0.03924 0.04387 0.04784 0.04927 0.04988 0.05345 0.05570 0.05603 0.05743 0.05826 0.05851 0.05977 0.06008 0.06355 0.06832 0.07370 0.08358 0.08926 0.09145 0.09374 0.10260 0.11303 0.11508 0.12018 0.12484 0.12795 0.13177 0.13595 0.13835 0.13971 0.15013 0.15330 0.15515 0.15938 0.15947 0.15956 0.15999 0.16000 0.16075 0.16232 0.17066 0.17172 0.18166 0.21123 0.21560 0.21860 0.22072 0.22516 0.22600 0.22717 0.22920 0.23492 0.23955 0.24270 0.24447 0.24527 0.24771 0.25346 0.25527 0.26194 0.26878 0.28139 0.29050 0.29558 0.30224 0.30654 0.32203 0.33463 0.33814 0.33878 0.33964 0.34063 0.34100 0.34189 0.34241 0.34417 0.34531 0.34685 0.34975 0.34980 0.35083 0.35159 0.35268 0.35270 0.35313 0.35364 0.36177 0.37219 0.37890 0.38444 0.40614 0.40752 0.41829 0.41992 0.42252 0.42546 0.43025 0.43589 0.43825 0.44147 0.44684 0.44746 0.45081 0.45267 0.45622 0.45750 0.46307 0.46976 0.47031 0.47169 0.47562 0.52779 0.52849 0.53346 0.54744 0.57078 0.71284 0.78006 0.80383 2.32924 RFO step: Lambda=-7.74831651D-07. 1 2 3 0.00227555 0.00000306 0.00000000 0.00000199 0.00000074 0.00000074 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 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 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2.78608 1.86835 2.76799 1.90348 2.44392 2.47401 2.81392 2.79644 1.94985 2.78969 2.59444 1.93229 2.58184 2.59815 2.78463 2.95146 2.91846 2.94287 2.91905 2.10428 2.09295 2.09158 2.08230 2.09863 2.09904 2.08247 2.10088 2.91752 2.09238 2.09622 2.10009 2.07142 2.73418 2.75460 2.77432 2.73675 2.74132 2.70811 2.72287 2.71521 2.65024 2.64070 2.07461 2.63138 2.06746 2.63298 2.06744 2.68786 2.06476 2.06710 2.70527 2.06933 2.06970 1.90374 1.91334 1.79844 2.11135 1.90165 1.95565 2.27486 1.96860 2.00259 2.03996 2.14234 2.08184 2.05846 1.84886 1.96648 1.88212 1.91316 1.90555 1.94444 1.90084 1.98192 1.90140 1.88565 1.92699 1.86692 1.94344 1.93837 1.86760 1.90152 1.89425 1.91799 1.86563 1.94269 1.91781 1.89873 1.92702 1.91156 1.90475 1.89328 1.92879 1.92899 1.92244 1.88544 1.97168 1.90773 1.89868 1.89020 1.91925 1.87380 1.92829 1.90124 1.93965 1.91751 1.91583 1.86006 2.19972 2.04909 2.03303 2.02491 2.24426 2.01380 2.06856 2.14669 2.06740 2.17661 2.02270 2.08376 2.14782 2.05617 2.07843 2.12971 1.99993 2.13893 2.11534 2.10710 2.05873 2.12425 2.02676 2.13184 2.11181 2.04060 2.13070 2.09722 2.06786 2.11612 2.08255 2.10903 2.08871 2.09844 2.09292 2.09174 2.09453 2.09911 2.08949 -1.68767 0.43483 2.52813 2.97636 0.90517 -1.21544 -0.38990 -2.49261 1.72664 -3.01995 -0.92832 1.22480 -0.71615 1.37548 -2.75458 -3.09573 1.08561 -0.99291 0.90662 -1.19523 3.00943 2.57570 -1.59962 0.44456 -0.87564 1.23223 -3.00678 -0.31867 2.76488 3.13750 -0.06214 0.06866 -3.08954 -0.17810 3.00592 -0.26277 2.70021 2.91305 -0.40715 0.80561 -1.33818 2.85693 -1.32057 2.81882 0.73074 2.82820 0.68441 -1.40367 3.05288 -1.13073 0.96743 -1.17622 0.92334 3.02151 0.93484 3.03440 -1.15062 0.74400 2.82466 -1.37641 -1.25721 0.82346 2.90557 2.91048 -1.29204 0.79007 1.10013 -1.00565 -3.04670 -3.02288 1.15453 -0.88652 -0.98685 -3.09263 1.14950 -3.02775 1.15730 -0.88266 -0.91201 -3.01015 1.23307 1.13063 -0.96751 -3.00747 2.67451 -0.44347 -0.40951 2.75569 -2.77043 0.33543 0.31873 -2.85860 0.23070 -2.89375 -2.93132 0.22741 -0.42775 2.90670 2.73732 -0.21141 -0.01758 3.08107 -3.12509 -0.02644 -3.09847 0.11259 0.00742 -3.06471 3.06623 -0.04831 -0.09102 3.07762 3.12413 -0.02939 0.02323 -3.13029 -2.91143 0.16332 0.05049 3.12524 0.01551 -3.11166 3.08950 -0.03767 -0.07954 -3.13913 3.03337 -0.02623 -0.00041 3.12950 -3.12945 0.00046 0.10179 -3.12083 -2.97108 0.08948 -0.01923 3.13397 3.10795 -0.02203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000046 0.009148 0.002276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.181390e-06 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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 25 25 26 26 27 28 28 29 12 44 13 45 14 46 9 9 10 11 30 16 17 43 20 21 22 12 13 14 15 31 32 33 34 35 36 37 38 16 39 40 41 42 18 19 20 22 21 23 24 25 26 28 47 27 48 29 49 27 50 51 29 52 53 1.47 0.9971 1.4743 0.9887 1.4649 1.0074 1.2934 1.309 1.4891 1.4799 1.0319 1.4763 1.3729 1.0225 1.3663 1.3749 1.4735 1.5617 1.5442 1.5574 1.5446 1.1135 1.1076 1.1068 1.1019 1.1106 1.1108 1.1021 1.1116 1.5439 1.1072 1.1092 1.1113 1.0961 1.4469 1.4577 1.4682 1.4482 1.4507 1.433 1.4409 1.4368 1.4025 1.3974 1.0978 1.3925 1.0941 1.3933 1.094 1.4223 1.0926 1.0939 1.4316 1.095 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 14 10 10 11 16 16 17 20 4 4 5 6 6 6 12 12 13 6 6 6 15 15 31 1 1 1 10 10 33 2 2 2 10 10 35 3 3 3 10 10 37 11 11 11 16 16 39 7 7 7 15 15 41 7 7 18 17 17 20 17 17 21 8 8 18 8 8 19 9 9 18 19 19 28 20 20 27 21 21 29 22 22 27 24 24 26 23 23 29 25 25 28 1 2 3 6 6 6 7 7 7 8 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 14 14 14 15 15 15 15 15 15 16 16 16 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 28 28 28 29 29 29 44 45 46 11 30 30 17 43 43 21 5 22 22 12 13 14 13 14 14 15 31 32 31 32 32 10 33 34 33 34 34 10 35 36 35 36 36 10 37 38 37 38 38 16 39 40 39 40 40 15 41 42 41 42 42 18 19 19 20 22 22 21 23 23 18 24 24 19 25 25 18 26 26 28 47 47 27 48 48 29 49 49 27 50 50 26 51 51 29 52 52 28 53 53 109.0584 109.6272 103.0564 120.9623 108.9512 112.0611 130.3108 112.8015 114.7519 116.8801 122.7387 119.2691 117.9613 105.9129 112.6957 107.8194 109.6191 109.1741 111.4216 108.8868 113.5642 108.9356 108.0546 110.4111 106.9703 111.3136 111.0638 107.0336 108.9417 108.547 109.8925 106.8723 111.3096 109.8887 108.7998 110.4185 109.5184 109.1169 108.4886 110.5163 110.5087 110.1713 108.0186 112.9603 109.2911 108.7889 108.294 109.9793 107.374 110.4755 108.9325 111.1346 109.8781 109.7493 106.5883 126.0247 117.4145 116.4829 116.0064 128.6 115.3817 118.5156 122.9938 118.4596 124.7125 115.8903 119.3905 123.0592 117.8158 119.0814 122.0307 114.5874 122.5444 121.1969 120.7228 117.965 121.709 116.1235 122.1483 120.9972 116.9189 122.0802 120.168 118.4762 121.242 119.3207 120.8379 119.6753 120.2304 119.9154 119.849 120.0106 120.268 119.718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 44 44 44 45 45 45 46 46 46 11 11 11 30 30 30 10 10 10 30 30 30 17 17 17 43 43 43 16 16 43 43 21 21 20 20 4 4 5 5 6 6 6 13 13 13 14 14 14 6 6 6 12 12 12 14 14 14 6 6 6 12 12 12 13 13 13 6 6 6 31 31 31 32 32 32 11 11 11 39 39 39 40 40 40 7 7 19 19 7 7 18 18 17 17 22 22 17 17 20 20 17 17 23 23 17 17 21 21 8 8 18 18 8 8 19 19 9 9 18 18 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 23 23 52 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 12 12 12 13 13 13 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 20 20 21 21 22 22 22 22 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 16 16 16 16 16 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 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 29 29 29 29 27 27 27 27 29 29 29 10 33 34 10 35 36 10 37 38 12 13 14 12 13 14 15 31 32 15 31 32 15 41 42 15 41 42 18 19 18 19 18 24 19 25 18 26 18 26 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 3 37 38 3 37 38 3 37 38 16 39 40 16 39 40 16 39 40 7 41 42 7 41 42 7 41 42 20 22 20 22 21 23 21 23 8 24 8 24 9 26 9 26 8 25 8 25 28 47 28 47 27 48 27 48 29 49 29 49 27 50 27 50 29 52 29 52 26 51 26 51 28 53 28 53 24 51 24 51 25 53 25 -96.9409 24.6366 144.5934 170.6255 51.9544 -69.5453 -22.1257 -142.5817 99.1647 -172.9973 -53.1504 70.2347 -40.9977 78.8492 -157.7657 -177.4229 62.1413 -56.9548 51.8999 -68.5359 172.368 147.6542 -91.5628 25.5781 -50.1202 70.6628 -172.1962 -18.2788 158.3852 179.7733 -3.5627 3.9585 -176.9869 -10.2179 172.2081 -14.8904 154.8757 167.0754 -23.1584 46.2718 -76.533 163.8245 -75.5693 161.6259 41.9834 162.1233 39.3185 -80.324 174.8988 -64.8093 55.4111 -67.4179 52.8739 173.0944 53.5399 173.8317 -65.9478 42.4686 161.6771 -79.0314 -72.1567 47.0519 166.3433 166.6257 -74.1658 45.1257 62.9836 -57.6449 -174.5979 -173.2417 66.1298 -50.8232 -56.5712 -177.1997 65.8473 -173.4154 66.3671 -50.5282 -52.2202 -172.4378 70.667 64.8342 -55.3833 -172.2786 153.1821 -25.4939 -23.5094 157.8146 -158.6657 19.2753 18.3203 -163.7387 13.2231 -165.8008 -167.9222 13.0539 -24.4907 166.5584 156.8264 -12.1245 -1.0348 176.51 -179.0705 -1.5257 -177.5142 6.4704 0.4279 -175.5875 175.6543 -2.7847 -5.2376 176.3234 179.0149 -1.6761 1.3414 -179.3496 -166.8169 9.3526 2.8905 179.06 0.8949 -178.2774 177.0168 -2.1555 -4.5498 -179.8504 173.7948 -1.5058 -0.025 179.3048 -179.2979 0.032 5.8373 -178.8067 -170.2244 5.1316 -1.1092 179.5572 178.0637 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 376.2377999999997 AuxInfo=1/0/N:28,29,27,15,23,25,24,26,16,11,12,13,14,19,21,20,22,18,17,10,7,6,8,9,1,2,3,4,5/E:(11,12,13)(25,26,27)(28,29)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,28.1,29.1/rA:53OOOO1O1NNN2NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6;s6;s1s10;s2s10;s3s10;s11;s7s15;s7;s17;s17;s8s18;s8s19;s9s18;s19;s20;s21;s22;s24s26;s23;s25s28;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s1;s2;s3;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2780899 0.0829109 0.0697374 -14.21314 -14.00332 -13.99644 -13.96496 -9.96821 -9.96298 -9.95170 -9.94608 -9.93835 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-0.04978 0.01604 0.02492 0.00034 -0.01421 -0.00508 -0.04635 -0.08287 -0.01150 -0.02930 0.00244 -0.00735 -0.04800 0.00300 0.00131 0.00082 0.01209 0.00097 -0.00136 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 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 1.3093 3.4137 0.1013 3.6576 -181.1450 -138.7253 -166.1427 -6.1721 -3.8997 9.7853 -19.1407 23.2790 -4.1384 -6.1721 -3.8997 9.7853 162.2194 -25.4826 -8.5838 35.5987 44.0503 26.7584 -45.3471 7.4085 -41.2546 5.8438 -15619.1581 -3380.9505 -1019.4293 88.0437 -443.4483 -34.3285 53.1798 31.4123 9.2940 -2457.1940 -2278.6190 -828.0736 -22.5597 98.7156 -9.3308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2377999999997 AuxInfo=1/0/N:28,29,27,15,23,25,24,26,16,11,12,13,14,19,21,20,22,18,17,10,7,6,8,9,1,2,3,4,5/E:(11,12,13)(25,26,27)(28,29)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,28.1,29.1/rA:53OOOO1O1NNN2NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6;s6;s1s10;s2s10;s3s10;s11;s7s15;s7;s17;s17;s8s18;s8s19;s9s18;s19;s20;s21;s22;s24s26;s23;s25s28;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s1;s2;s3;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349317 0.0873138 0.0766929 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= 315 317 317 319 319 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 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= 24753 NPrTT= 126934 LenC2= 20199 LenP2D= 61416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.42D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 314 317 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1369.09900626251 -1369.12440254500 -0.025396282492 -1366.91934936366 2.205053181337 -1369.26469726406 -2.345347900398 -1368.41806419632 0.846633067741 -1369.61022009186 -1.192155895543 -1369.60952684497 0.000693246893 -1369.65037520405 -0.040848359084 -1369.71749880568 -0.067123601629 -1369.71914746720 -0.001648661516 -1369.72003955142 -0.000892084225 -1369.72016479486 -0.000125243438 -1369.72017359081 -0.000008795950 -1369.72017921365 -0.000005622846 -1369.71994656259 0.000232651062 -1369.71995120264 -0.000004640049 -1369.71993957840 0.000011624241 -1369.71994905559 -0.000009477188 -1369.71996284392 -0.000013788332 -1369.71996361335 -0.000000769426 -1369.71996364536 -0.000000032009 -1369.71996364884 -0.000000003489 -1369.71996364912 -0.000000000278 -1369.71996364911 0.000000000015 -1369.71996365 24 1.365762192394e+03 -8.805937445150e+03 3.267998106104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.15127967e-01 1.34305237e+00 3.98357199e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 8 7 7 7 7 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 0.014192455 -0.014674390 0.026536875 -0.025915886 -0.009935966 -0.019095864 -0.031342248 -0.014408594 -0.002097168 0.004401299 -0.014188074 0.052130428 -0.040133035 -0.000710425 -0.037364232 0.010504294 0.007426157 0.000824856 0.023488566 -0.026677075 0.014557225 0.028076412 -0.006692174 -0.015460450 0.003661865 0.018608439 0.007536299 -0.015468031 -0.000545277 -0.004517855 0.029534514 0.006957376 0.004590357 -0.015366743 0.017789217 -0.013360269 -0.005506160 -0.005876830 0.007422618 0.010348841 -0.001424968 -0.009297944 -0.001452466 -0.008478919 -0.000113842 -0.016717019 0.024857772 -0.011769090 -0.026049113 0.013996175 0.011178701 -0.032143542 0.014210376 0.013337371 -0.016433121 -0.000212511 0.013337383 0.011521269 0.008485059 -0.005247954 0.008065267 -0.012796139 -0.004976608 0.018236119 -0.034901864 -0.014874893 -0.002172752 0.027246167 0.005747490 0.013985977 -0.039733465 -0.013432407 0.029610515 0.030916069 -0.010049170 -0.021931682 0.000554611 0.011186026 0.027674563 0.004729250 -0.013252354 -0.025346004 0.003654869 0.013805933 0.026073060 -0.012070846 -0.015270965 0.004259118 -0.012252122 -0.002226812 -0.010266481 0.003472402 0.007751617 -0.001019839 0.006894299 -0.003921861 0.007424090 0.011118129 -0.006947238 -0.008655221 0.009678946 0.001360436 0.015409738 -0.005047182 0.002731560 0.009289831 0.012009721 0.001157688 0.012337596 0.001032981 0.011091998 0.014344977 -0.003747780 -0.005025647 0.000231367 -0.007480302 0.002350254 0.001913018 0.006799703 0.004099049 -0.001577283 0.014187469 -0.008958201 -0.002602469 -0.011815972 0.000685360 -0.002439334 0.004699665 0.004558892 -0.001714919 -0.013947427 -0.003834809 -0.011938497 -0.002642893 0.011111956 -0.007226592 0.012499498 -0.007144886 -0.006292580 -0.003626375 0.001257216 0.004090455 0.003796288 -0.001564290 0.002575656 -0.004897904 -0.001804055 -0.005630824 -0.001564270 0.002643796 0.001558489 -0.004881713 -0.001586944 -0.002221312 0.005817774 0.001944586 0.004753801 0.003793045 -0.001740163 0.052130428 0.014320874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1369.81282811454 -1369.81282858590 -0.000000471365 -1369.81281931756 0.000009268339 -1369.81283066214 -0.000011344579 -1369.81304945693 -0.000218794785 -1369.81306204962 -0.000012592698 -1369.81304376398 0.000018285641 -1369.81306195477 -0.000018190783 -1369.81306320094 -0.000001246176 -1369.81306321578 -0.000000014837 -1369.81306321833 -0.000000002547 -1369.81306321867 -0.000000000345 -1369.81306321869 -0.000000000019 -1369.81306321872 -0.000000000033 -1369.81306322 14 1.363365715696e+03 -8.878760242880e+03 3.305152748918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.619451 22.642999 22.649039 22.663601 22.664594 22.689485 22.721529 22.747397 22.762954 31.337572 31.512424 31.547877 31.575590 41.467615 41.486870 41.532713 41.536783 41.552130 29.116547 29.116768 29.119056 29.118671 29.118594 22.047240 22.045279 22.045147 22.048103 15.955440 15.953976 15.953724 15.953489 15.958016 15.953462 15.953586 15.958815 15.952609 15.958959 15.954600 15.958862 15.954131 15.954408 15.955584 15.958358 15.955672 15.958761 15.956800 15.954079 2.477659 2.809372 2.503804 2.430323 2.509907 1.827360 1.837623 1.888489 1.645483 1.611472 1.564948 1.793727 1.633721 1.674943 1.690575 1.714055 1.893594 1.604544 1.600027 1.588159 1.599296 1.624847 1.407321 1.511052 1.761725 1.780950 1.347257 1.531013 1.666245 1.626032 1.700074 1.544686 1.859545 1.500951 1.289097 1.396756 1.423684 1.500886 1.496547 1.404510 1.447643 1.379845 1.272441 1.465495 1.427916 1.251036 1.468009 1.329321 1.317778 1.385814 1.368916 1.350305 1.368415 1.187191 1.326407 1.288475 1.442374 1.492838 1.470814 1.474362 1.415321 1.175243 2.095779 2.266205 2.336483 1.427830 2.172217 2.097408 1.281188 2.136215 1.647722 2.204682 1.927551 2.102910 2.162384 1.737867 1.819464 2.257140 1.821309 1.514198 1.635748 1.744023 1.669019 1.601617 1.596126 2.387023 1.492837 1.613164 1.390886 1.970426 1.275920 1.318585 1.761031 1.443339 1.449619 1.306127 1.710643 1.512004 1.521409 1.321964 1.718657 1.527386 1.571956 1.773149 1.596587 1.715852 1.476960 1.479675 1.526252 1.468749 1.799026 1.582238 1.402422 1.786889 1.771343 1.599117 1.451024 1.371333 1.524202 1.618535 1.420450 1.539505 1.870627 1.827778 1.692109 1.646229 1.573822 1.492123 1.758487 1.712349 1.722766 1.679532 1.873868 1.427354 1.657591 1.528931 1.603855 1.518303 1.630788 1.716021 1.785628 1.957750 1.645639 1.498118 1.845099 1.711655 1.902262 2.074200 1.587445 1.680558 1.976685 1.762657 2.147293 1.873240 1.784564 1.895539 1.625640 1.687221 1.763373 1.765281 2.006432 2.239074 1.919955 2.042931 2.228145 2.052808 2.362524 2.101203 1.923812 1.984639 2.255637 2.253148 2.184237 2.272939 1.770171 1.900409 2.164258 2.025108 1.954837 2.557689 2.123190 2.133876 2.067005 2.175854 2.042046 2.157193 2.118449 2.073298 2.310049 2.297407 2.119995 2.565292 2.432030 2.932668 2.276493 2.026522 2.698465 2.251132 2.251986 2.479969 2.432741 2.509073 2.345835 2.334234 2.294090 2.602189 2.640541 2.580808 2.317244 2.464872 2.332114 2.502458 2.506767 2.358521 2.604211 2.483240 2.547880 2.484795 2.754566 2.623262 2.910543 2.522558 2.805487 2.878877 2.889161 2.864724 2.874920 2.803183 2.825450 2.788490 2.803250 2.895377 2.832538 2.858925 2.966673 2.980040 2.931337 2.865058 2.681497 3.014262 2.908712 2.779137 2.627906 2.821996 2.716597 2.859285 2.765133 2.846759 2.816536 2.768352 2.786076 2.639323 2.786143 2.984012 2.854243 2.632578 2.667638 2.873936 2.910730 3.045214 2.985353 2.827035 2.806198 2.930285 3.021212 2.960966 3.010040 3.261497 3.080082 3.314940 3.135327 3.117918 4.169799 3.874373 3.993162 4.792273 4.758325 4.841064 4.862311 5.235707 57.413731 57.407875 57.411762 57.410501 57.409747 57.400463 57.406571 57.409762 57.399185 57.397478 57.400911 57.405864 57.399476 57.381005 57.382825 57.397655 57.404566 57.394563 57.381151 57.380141 80.067383 80.070208 80.071310 80.067337 105.849722 105.851048 105.847875 105.848153 105.839603 1.363365715696D+03 PT55075.900S 2017-07-28T16:23:23.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 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 1.13225 0.85959 0.93813 0.90360 1.33222 0.96850 1.17246 0.51470 0.20249 0.43398 1.13229 0.85950 0.94283 0.90757 1.01805 1.34192 1.10488 0.26275 0.50901 0.34378 1.13229 0.85950 0.94272 0.90734 1.05054 1.11899 1.29486 0.31560 0.33744 0.46342 1.13269 0.85883 0.98869 0.91631 1.36740 1.04384 0.90279 0.44074 0.34991 0.17160 1.13267 0.85883 0.98559 0.93377 1.05771 1.03405 1.22785 0.25246 0.34435 0.35110 1.15933 0.83085 0.83001 0.82814 0.97431 0.94565 1.14356 0.17084 0.09221 0.35754 1.15903 0.83122 0.80502 0.76732 0.94963 1.21460 0.97852 0.08895 0.45340 0.18746 1.15964 0.83033 0.87911 0.75495 1.09871 0.93945 0.92234 0.27018 -0.15214 0.27861 1.15952 0.83053 0.89253 0.62254 1.01161 0.98153 0.97177 0.14783 0.29951 0.08950 1.17434 0.81391 0.73743 0.45597 0.81545 0.88735 0.87389 -0.09825 -0.01198 -0.04139 1.17423 0.81418 0.72832 0.62904 0.89649 0.87545 0.89455 0.11971 0.12656 0.14370 1.17432 0.81413 0.74309 0.63250 0.97906 0.75504 0.88531 0.23380 0.05440 0.15996 1.17435 0.81412 0.74447 0.63347 0.75067 0.94243 0.92146 0.05551 0.18169 0.18015 1.17434 0.81411 0.74452 0.63017 0.73942 0.92608 0.94974 0.04631 0.19481 0.25287 1.17424 0.81412 0.72163 0.64346 0.86586 0.92958 0.88671 0.09326 0.20696 0.16758 1.17423 0.81417 0.73032 0.64161 0.81186 0.94813 0.91048 0.03348 0.21274 0.14069 1.17431 0.81367 0.76130 0.32309 0.85324 0.94818 0.79139 -0.04291 -0.06900 0.14833 1.17420 0.81360 0.75711 0.40766 0.90732 0.92565 0.84700 -0.00126 -0.01420 0.15128 1.17422 0.81363 0.75808 0.39712 0.91644 0.93696 0.82047 -0.08429 -0.12452 0.13517 1.17425 0.81371 0.77116 0.30571 0.88741 0.93281 0.82483 0.18503 -0.04797 0.18570 1.17426 0.81371 0.77177 0.30851 0.91646 0.90644 0.81969 0.10552 0.07045 0.19832 1.17421 0.81371 0.76467 0.30092 0.81577 0.96269 0.85198 -0.05067 -0.06517 0.12252 1.17432 0.81397 0.75108 0.54114 0.91618 0.91886 0.80282 0.19121 0.03727 0.24151 1.17435 0.81395 0.75640 0.55077 0.91752 0.92013 0.79280 0.16411 0.03872 0.21003 1.17435 0.81396 0.75549 0.53938 0.91636 0.92169 0.79464 0.20089 -0.00744 0.21221 1.17432 0.81397 0.75368 0.55473 0.91309 0.92869 0.80326 0.12917 0.09815 0.19155 1.17436 0.81410 0.75542 0.53278 0.88848 0.94910 0.79227 0.00531 0.12334 0.18779 1.17436 0.81405 0.75493 0.53030 0.89310 0.94598 0.79217 0.02681 0.15734 0.19092 1.17438 0.81408 0.75709 0.53354 0.90009 0.93793 0.78630 0.07525 0.07323 0.18047 0.50208 0.20352 0.52748 0.26825 0.52289 0.28058 0.52155 0.28106 0.51707 0.23601 0.52170 0.26991 0.52669 0.28597 0.52831 0.24754 0.52214 0.26304 0.51462 0.24040 0.51903 0.29415 0.52287 0.27301 0.51383 0.17975 0.50029 0.20868 0.49793 0.14872 0.50234 0.16327 0.50177 0.15618 0.51955 0.23814 0.51485 0.21285 0.51554 0.21605 0.51509 0.22432 0.51811 0.23506 0.52013 0.24085 0.51941 0.23882 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 N N N 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 -0.457926 -0.422579 -0.422705 -0.172805 -0.178388 -0.332439 -0.435132 0.018815 -0.006875 0.393286 -0.402232 -0.431607 -0.398314 -0.472366 -0.503395 -0.417710 0.298406 0.031660 0.256701 -0.032629 -0.085122 0.309367 -0.388359 -0.338788 -0.321535 -0.360625 -0.222951 -0.279967 -0.232362 0.294397 0.204265 0.196534 0.197380 0.246924 0.208382 0.187337 0.224154 0.214819 0.244976 0.186823 0.204119 0.306422 0.291029 0.353351 0.334387 0.342050 0.242314 0.272295 0.268410 0.260588 0.246831 0.239019 0.241773 0.00000 -14.21454 -14.05383 -13.99779 -13.99471 -9.99416 -9.98614 -9.96362 -9.95514 -9.95406 -9.95145 -9.94353 -9.94176 -9.94046 -9.93729 -9.93614 -9.93611 -9.93517 -9.93162 -9.92637 -9.92463 -9.92428 -9.92406 -9.91806 -9.91793 -1.11099 -0.95499 -0.92732 -0.91009 -0.90136 -0.89995 -0.87360 -0.83048 -0.81455 -0.78596 -0.75126 -0.74285 -0.71971 -0.70160 -0.68914 -0.68055 -0.64745 -0.63450 -0.61010 -0.60557 -0.59388 -0.58970 -0.55795 -0.55664 -0.54513 -0.52542 -0.51009 -0.50908 -0.50357 -0.47785 -0.47274 -0.46444 -0.46324 -0.45774 -0.44877 -0.44304 -0.44046 -0.43207 -0.42871 -0.42505 -0.42069 -0.41056 -0.40377 -0.39868 -0.39558 -0.39043 -0.38432 -0.37813 -0.37041 -0.36297 -0.35767 -0.35394 -0.34884 -0.34651 -0.33994 -0.33128 -0.32987 -0.32270 -0.31867 -0.31432 -0.30956 -0.30332 -0.28935 -0.27913 -0.27418 -0.25901 -0.25724 -0.24908 -0.24550 -0.24478 -0.23848 -0.22121 -0.21768 -0.21306 -0.19287 -0.19017 -0.18767 -0.14920 -0.10348 -0.06924 -0.05222 -0.02170 -0.01077 0.02708 0.03029 0.03827 0.05731 0.06420 0.07345 0.08066 0.08840 0.09216 0.09579 0.10022 0.10297 0.10711 0.11019 0.11644 0.12051 0.12593 0.13038 0.13261 0.13470 0.13596 0.14524 0.14876 0.15303 0.15673 0.16049 0.16162 0.16527 0.16883 0.17245 0.17665 0.18060 0.18361 0.18969 0.19482 0.19706 0.20114 0.20449 0.20676 0.21406 0.21855 0.22498 0.22856 0.23281 0.23894 0.24227 0.24441 0.24760 0.25057 0.25656 0.25926 0.27068 0.27260 0.27876 0.28182 0.29202 0.30342 0.30727 0.30937 0.31293 0.31933 0.32387 0.32995 0.33334 0.33582 0.34087 0.34513 0.34683 0.35111 0.35390 0.36065 0.36137 0.36397 0.36497 0.37111 0.37490 0.38001 0.38409 0.38450 0.39114 0.39544 0.40018 0.40140 0.40354 0.40817 0.41130 0.42208 0.42508 0.42770 0.43619 0.44594 0.45231 0.45456 0.46980 0.48103 0.48412 0.49346 0.49518 0.50667 0.52025 0.52855 0.53378 0.54391 0.55125 0.56432 0.56767 0.57881 0.59126 0.59459 0.59923 0.60632 0.61473 0.61933 0.63111 0.63619 0.64220 0.64630 0.65559 0.66460 0.66824 0.67619 0.68821 0.69591 0.70816 0.71492 0.74261 0.75480 0.76096 0.78245 0.78805 0.79445 0.79990 0.80935 0.81795 0.83534 0.85247 0.86633 0.87326 0.87567 0.88771 0.89212 0.90677 0.92281 0.92643 0.93224 0.94170 0.94858 0.95193 0.95974 0.96340 0.97356 0.97895 0.98741 0.99361 0.99628 1.00091 1.01043 1.02834 1.04767 1.05851 1.06353 1.08013 1.08127 1.09704 1.11387 1.12096 1.14304 1.14710 1.15390 1.15669 1.16090 1.18620 1.19145 1.20499 1.21245 1.22596 1.23697 1.24229 1.24913 1.27486 1.28845 1.29249 1.30455 1.31965 1.34509 1.39131 1.42277 1.45330 1.47228 1.50647 1.53471 1.57611 1.63893 1.67906 1.70991 1.73482 1.77421 22.24082 22.42886 22.45708 22.50454 22.51378 22.55370 22.55894 22.58066 22.59799 22.60279 22.61601 22.61945 22.64300 22.64904 22.66360 22.66459 22.68949 22.72153 22.74740 22.76295 31.33757 31.51242 31.54788 31.57559 41.46761 41.48687 41.53271 41.53678 41.55213 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 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 1.13231 0.85953 0.93977 0.91340 1.06046 1.27604 1.10941 0.26806 0.51456 0.40686 1.13235 0.85951 0.94248 0.92123 0.96220 1.32758 1.14732 0.21889 0.52257 0.42798 1.13236 0.85947 0.94510 0.91075 0.96492 1.33737 1.13283 0.22352 0.53633 0.40952 1.13275 0.85882 0.98911 0.94271 1.27392 1.06545 0.94807 0.42688 0.33908 0.23117 1.13268 0.85894 0.97670 0.95401 0.95684 1.02425 1.32591 0.24793 0.33032 0.45713 1.15931 0.83100 0.81652 0.81948 1.01220 0.92566 1.11551 0.26858 0.11661 0.39428 1.15909 0.83116 0.81635 0.75104 0.96945 1.03701 1.10861 0.10966 0.22233 0.35161 1.15976 0.83023 0.88351 0.78586 1.02544 0.90992 0.98827 0.14680 0.12294 0.20308 1.15966 0.83049 0.88875 0.67089 0.97123 0.96104 0.97372 0.16376 0.24511 0.13080 1.17442 0.81395 0.73814 0.45612 0.79271 0.88326 0.86909 -0.02748 -0.01847 0.01285 1.17431 0.81427 0.72756 0.64552 0.88347 0.80885 0.93898 0.11706 0.06781 0.19348 1.17440 0.81411 0.73766 0.65451 0.93475 0.85267 0.79739 0.23723 0.10824 0.11635 1.17442 0.81415 0.74108 0.65304 0.74324 0.93404 0.90354 0.06071 0.21983 0.16934 1.17440 0.81418 0.74139 0.62448 0.80064 0.94562 0.83860 0.08715 0.21517 0.11743 1.17429 0.81416 0.72297 0.64406 0.85719 0.92361 0.88237 0.07293 0.19660 0.14431 1.17430 0.81420 0.73094 0.66145 0.75577 0.97694 0.90588 0.02268 0.23561 0.11313 1.17439 0.81384 0.76410 0.35042 0.88396 0.87858 0.79660 -0.06834 -0.01128 0.11071 1.17421 0.81388 0.73979 0.45102 0.88297 0.87775 0.87657 -0.04519 -0.07685 0.13255 1.17428 0.81381 0.74571 0.47814 0.89963 0.85676 0.86955 -0.12137 0.06416 -0.00388 1.17440 0.81380 0.76602 0.41670 0.86245 0.85584 0.85677 0.13671 0.10194 0.09242 1.17438 0.81379 0.76717 0.39799 0.92365 0.82879 0.82731 -0.01729 0.17407 0.18274 1.17436 0.81382 0.75925 0.40980 0.82498 0.92064 0.82827 0.04705 -0.00847 -0.03903 1.17435 0.81403 0.74758 0.56085 0.92731 0.83438 0.86019 0.12348 0.17184 0.14479 1.17445 0.81392 0.76311 0.56497 0.92092 0.82928 0.83738 0.10367 0.12240 0.18604 1.17440 0.81400 0.75673 0.54606 0.91786 0.83251 0.85660 0.16114 0.11694 0.13664 1.17439 0.81398 0.75620 0.59702 0.89742 0.87392 0.83682 0.15052 0.17377 0.10859 1.17438 0.81412 0.75365 0.55554 0.88008 0.87022 0.86670 0.00016 0.16135 0.14465 1.17440 0.81411 0.75327 0.54940 0.90352 0.84223 0.85872 -0.00021 0.20302 0.18068 1.17442 0.81413 0.75608 0.54671 0.92684 0.83634 0.84033 0.11288 0.13349 0.08553 0.49151 0.22547 0.51582 0.27621 0.51516 0.26207 0.51258 0.25692 0.51294 0.24399 0.51160 0.26684 0.51759 0.28114 0.51412 0.24426 0.51661 0.30253 0.50842 0.24762 0.51315 0.29218 0.51181 0.24914 0.51819 0.21684 0.50000 0.20736 0.46957 0.16312 0.48944 0.16088 0.47056 0.17263 0.51810 0.27818 0.51042 0.21073 0.51187 0.21965 0.50627 0.20576 0.51319 0.23994 0.51548 0.25176 0.51492 0.24849 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 N N N 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 -0.480399 -0.462100 -0.452175 -0.207957 -0.264718 -0.459159 -0.356292 -0.055808 0.004549 0.305412 -0.371314 -0.427314 -0.413385 -0.359048 -0.432467 -0.390907 0.307010 0.173299 0.223225 -0.077038 -0.072610 0.269354 -0.358796 -0.316135 -0.312869 -0.382619 -0.220831 -0.279142 -0.226752 0.283012 0.207967 0.222770 0.230500 0.243077 0.221556 0.201277 0.241622 0.180863 0.243964 0.194673 0.239046 0.264970 0.292642 0.367315 0.349681 0.356814 0.203717 0.278854 0.268479 0.287971 0.246865 0.232759 0.236589 0.00000 7.73949914e-01 1.77264523e+00 9.59713420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9672 4.5056 2.4393 5.4882 -166.2956 -158.3516 -175.2361 -7.2524 -11.9979 21.2807 0.3321 8.2762 -8.6083 -7.2524 -11.9979 21.2807 53.9350 -37.7010 55.6507 76.5220 79.4167 135.2046 57.6287 -25.7708 5.2628 7.2780 -12169.2663 -2809.0647 -1748.0472 -775.1838 -282.3754 -913.3145 -300.3831 154.6280 -357.4304 -2727.0428 -2594.9337 -662.5107 88.4627 199.9347 -326.6666 0 -1369.8130632 3.935E-9 5.893E-5 0.2469282,6.1531366,-6.4000648,-5.3919981,-8.9201711,15.8216766 C01 [X(C20H24N4O5)] 0.7739499 1.7726452 0.9597134 @ 0.000074187 -0.000123439 -0.000013502 -0.000008329 0.000000783 -0.000021917 0.000028630 -0.000075308 0.000135336 0.000002751 -0.000027418 -0.000054907 -0.000142547 -0.000026322 -0.000042241 -0.000138272 0.000094083 0.000057262 -0.000085419 -0.000005120 -0.000129265 -0.000005724 -0.000023106 -0.000023968 0.000111490 0.000100462 0.000157580 0.000275436 0.000008608 -0.000085911 0.000007009 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0.000034340 0.000031299 0.000029968 0.000017796 0.000011379 0.000015397 0.000001152 0.000005849 0.000010124 -0.000032379 0.000001597 -0.000033640 -0.000004153 0.000007577 -0.000011615 -0.000002428 -0.000003283 -0.000008417 -0.000004484 0.000021786 0.000025531 0.000011055 -0.000004836 0.000012503 -0.000193582 0.000067288 -0.000111374 0.000014541 0.000025474 0.000014056 -0.000000269 -0.000003979 0.000003507 -0.000004624 0.000000635 -0.000001228 0.000001978 -0.000004823 0.000009252 -0.000004543 -0.000005917 0.000007092 -0.000000605 0.000011858 -0.000010472 -0.000001172 0.000002375 -0.000000574 376.2377999999997 AuxInfo=1/0/N:28,29,27,15,23,25,24,26,16,11,12,13,14,19,21,20,22,18,17,10,7,6,8,9,1,2,3,4,5/E:(11,12,13)(25,26,27)(28,29)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,28.1,29.1/rA:53OOOO1O1NNN2NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6;s6;s1s10;s2s10;s3s10;s11;s7s15;s7;s17;s17;s8s18;s8s19;s9s18;s19;s20;s21;s22;s24s26;s23;s25s28;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s1;s2;s3;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000149590 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H24N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.2377999999997 0 1 AuxInfo=1/0/N:28,29,27,15,23,25,24,26,16,11,12,13,14,19,21,20,22,18,17,10,7,6,8,9,1,2,3,4,5/E:(11,12,13)(25,26,27)(28,29)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,28.1,29.1/rA:53OOOO1O1NNN2NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6;s6;s1s10;s2s10;s3s10;s11;s7s15;s7;s17;s17;s8s18;s8s19;s9s18;s19;s20;s21;s22;s24s26;s23;s25s28;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s1;s2;s3;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29732.inp" -scrdir="/scratch/" chk=000149590-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149590 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 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000422 0.000078 0.074600 0.020110 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.450009e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2840.4287584425 338 792 338 106 106 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 C20H24N4O5 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 0 376.2377999999997 AuxInfo=1/0/N:28,29,27,15,23,25,24,26,16,11,12,13,14,19,21,20,22,18,17,10,7,6,8,9,1,2,3,4,5/E:(11,12,13)(25,26,27)(28,29)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,28.1,29.1/rA:53OOOO1O1NNN2NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6;s6;s1s10;s2s10;s3s10;s11;s7s15;s7;s17;s17;s8s18;s8s19;s9s18;s19;s20;s21;s22;s24s26;s23;s25s28;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s7;s1;s2;s3;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349317 0.0873138 0.0766929 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 126934 LenC2= 20199 LenP2D= 61416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.42D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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 -1369.20733838721 -1369.26587765387 -0.058539266661 -1369.12713950324 0.138738150629 -1366.89183281764 2.235306685601 -1366.89212250872 -0.000289691086 -1363.18684225223 3.705280256490 -1367.16051183752 -3.973669585286 -1327.71546221210 39.445049625419 -1361.75154893447 -34.036086722370 -1368.98853333752 -7.236984403053 -1369.14571262333 -0.157179285812 -1369.67771079913 -0.531998175797 -1369.63316238226 0.044548416869 -1369.44713542625 0.186026956011 -1369.79329515687 -0.346159730620 -1369.80946941895 -0.016174262081 -1369.81209816046 -0.002628741506 -1369.81294889421 -0.000850733752 -1369.81302108449 -0.000072190282 -1369.81303375997 -0.000012675481 -1369.81303806883 -0.000004308859 -1369.81303832038 -0.000000251545 -1369.81303838925 -0.000000068869 -1369.81303840610 -0.000000016850 -1369.81303840864 -0.000000002544 -1369.81303840891 -0.000000000267 -1369.81303840891 -0.000000000003 -1369.81303840890 0.000000000014 -1369.81303841 28 1.363365901966e+03 -8.878760449284e+03 3.305152750467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523224 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 3.04D+03 3.82D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 1.38D+03 6.46D+00. 159 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 3.96D+00 1.31D-01. 159 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 3.01D-03 3.11D-03. 112 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 5.05D-07 6.06D-05. 12 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 8.56D-11 6.88D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 1.34D-14 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 763 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.444 -29.823 318.785 23.883 23.719 165.084 1014.384 -40.209 747.370 131.431 112.135 342.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13163.100S 2017-07-28T17:18:31.000+02:00 -18.80790 -18.80518 -18.76095 -18.73919 -18.72949 -14.21454 -14.05383 -13.99778 -13.99470 -9.99416 -9.98614 -9.96360 -9.95514 -9.95406 -9.95146 -9.94354 -9.94176 -9.94046 -9.93729 -9.93615 -9.93610 -9.93518 -9.93162 -9.92637 -9.92462 -9.92428 -9.92406 -9.91806 -9.91794 -1.11099 -0.95499 -0.92732 -0.91009 -0.90136 -0.89995 -0.87360 -0.83048 -0.81455 -0.78596 -0.75127 -0.74285 -0.71971 -0.70160 -0.68914 -0.68055 -0.64745 -0.63450 -0.61010 -0.60557 -0.59387 -0.58970 -0.55795 -0.55664 -0.54513 -0.52542 -0.51009 -0.50909 -0.50357 -0.47785 -0.47274 -0.46444 -0.46324 -0.45774 -0.44877 -0.44304 -0.44046 -0.43207 -0.42871 -0.42505 -0.42069 -0.41056 -0.40377 -0.39868 -0.39558 -0.39042 -0.38432 -0.37813 -0.37040 -0.36297 -0.35767 -0.35394 -0.34884 -0.34651 -0.33994 -0.33128 -0.32987 -0.32270 -0.31867 -0.31432 -0.30956 -0.30333 -0.28935 -0.27913 -0.27417 -0.25901 -0.25724 -0.24907 -0.24550 -0.24478 -0.23848 -0.22121 -0.21768 -0.21305 -0.19287 -0.19017 -0.18767 -0.14920 -0.10348 -0.06925 -0.05222 -0.02169 -0.01077 0.02709 0.03029 0.03827 0.05731 0.06420 0.07344 0.08065 0.08840 0.09216 0.09579 0.10021 0.10297 0.10712 0.11019 0.11643 0.12051 0.12593 0.13038 0.13261 0.13469 0.13596 0.14524 0.14876 0.15304 0.15672 0.16049 0.16161 0.16526 0.16884 0.17246 0.17666 0.18061 0.18361 0.18970 0.19480 0.19706 0.20113 0.20450 0.20677 0.21406 0.21855 0.22498 0.22857 0.23281 0.23894 0.24227 0.24442 0.24761 0.25056 0.25656 0.25922 0.27067 0.27263 0.27876 0.28179 0.29201 0.30341 0.30728 0.30936 0.31291 0.31934 0.32390 0.32992 0.33333 0.33581 0.34087 0.34513 0.34683 0.35111 0.35390 0.36065 0.36138 0.36398 0.36494 0.37108 0.37493 0.38002 0.38409 0.38450 0.39117 0.39545 0.40019 0.40142 0.40353 0.40816 0.41130 0.42208 0.42508 0.42771 0.43620 0.44595 0.45232 0.45456 0.46982 0.48103 0.48412 0.49345 0.49518 0.50665 0.52022 0.52858 0.53378 0.54395 0.55124 0.56432 0.56768 0.57881 0.59127 0.59459 0.59922 0.60634 0.61471 0.61935 0.63110 0.63622 0.64222 0.64630 0.65560 0.66460 0.66825 0.67620 0.68822 0.69591 0.70816 0.71491 0.74259 0.75482 0.76100 0.78246 0.78806 0.79446 0.79990 0.80933 0.81795 0.83532 0.85248 0.86634 0.87327 0.87566 0.88772 0.89211 0.90678 0.92280 0.92643 0.93224 0.94170 0.94859 0.95193 0.95975 0.96339 0.97354 0.97895 0.98742 0.99361 0.99626 1.00088 1.01043 1.02835 1.04767 1.05852 1.06354 1.08013 1.08126 1.09703 1.11386 1.12091 1.14303 1.14710 1.15389 1.15666 1.16088 1.18618 1.19145 1.20498 1.21246 1.22596 1.23693 1.24229 1.24913 1.27488 1.28845 1.29251 1.30453 1.31965 1.34511 1.39132 1.42278 1.45330 1.47227 1.50650 1.53469 1.57610 1.63894 1.67906 1.70991 1.73482 1.77421 22.24082 22.42885 22.45708 22.50453 22.51378 22.55370 22.55894 22.58066 22.59799 22.60279 22.61602 22.61945 22.64300 22.64903 22.66361 22.66459 22.68948 22.72153 22.74740 22.76295 31.33757 31.51242 31.54788 31.57560 41.46762 41.48686 41.53272 41.53678 41.55213 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 N N N 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 -0.480438 -0.462110 -0.452212 -0.207931 -0.264741 -0.459237 -0.356388 -0.055912 0.004596 0.305577 -0.371409 -0.427291 -0.413451 -0.358898 -0.432473 -0.390889 0.307069 0.173456 0.223186 -0.076816 -0.072706 0.269364 -0.358742 -0.316281 -0.312848 -0.382833 -0.220851 -0.279145 -0.226735 0.283013 0.208000 0.222791 0.230461 0.243078 0.221576 0.201275 0.241587 0.180837 0.243971 0.194675 0.239068 0.264952 0.292651 0.367322 0.349679 0.356829 0.203727 0.278889 0.268468 0.288033 0.246865 0.232759 0.236583 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 N N N N C C C C C C C C C C C C C C C C C C C C -0.113115 -0.112431 -0.095382 -0.207931 -0.264741 -0.176224 -0.063737 -0.055912 0.004596 0.305577 0.059381 0.046248 0.009400 0.063526 0.006173 0.113131 0.307069 0.173456 0.223186 -0.076816 -0.072706 0.269364 -0.155015 -0.037392 -0.044380 -0.094799 0.026014 -0.046386 0.009848 0.00000 1.00163781e+00 -1.91234536e+00 5.13951730e-02 4.62443660e+02 -2.98228793e+01 3.18784587e+02 2.38829544e+01 2.37189906e+01 1.65084264e+02 -7.8939 -5.1679 -0.0003 0.0004 0.0005 3.0979 17.8000 22.3023 43.4161 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 17.7893 22.2688 43.3664 50.2825 61.7825 70.2222 81.3585 87.4123 108.3732 117.4759 123.9602 131.8870 136.4198 152.6721 173.6984 182.5833 203.2002 216.6288 218.3723 240.5185 251.1934 258.9659 273.6118 279.5611 293.0831 307.4180 335.5759 345.4284 366.8311 369.9382 379.3159 416.8017 432.1992 454.4430 483.3022 492.2127 502.6344 531.9874 533.4756 560.6456 580.0198 589.5101 602.9775 607.7030 626.5026 633.6455 641.4134 652.1242 654.8156 673.3118 695.5589 719.2028 724.4080 761.4618 773.9206 779.3212 789.9070 806.7277 820.1288 834.2907 862.9388 870.8236 888.7553 914.3600 917.2667 940.6365 946.4760 952.1905 961.5750 967.0216 981.1274 984.0759 992.2216 993.7692 998.5624 1028.6514 1036.1003 1070.1560 1077.8871 1093.1571 1099.5910 1117.0638 1120.1290 1137.0390 1139.4488 1146.9963 1158.2631 1171.7379 1180.6637 1189.5377 1196.9839 1201.9493 1221.6047 1238.6872 1242.6729 1257.9369 1264.5480 1274.2165 1283.0670 1290.6578 1296.8707 1312.5259 1328.8211 1334.0068 1348.5786 1362.3442 1366.3706 1369.0806 1371.9925 1399.4813 1399.7200 1401.5720 1426.9808 1428.1819 1445.4746 1451.5741 1463.4405 1466.5778 1470.5317 1478.2503 1489.9950 1493.7068 1498.8585 1521.9860 1522.8812 1551.3138 1556.3059 1594.2539 1619.5637 2915.4131 2944.4590 2947.7452 2957.0260 2979.8881 3003.4954 3005.2653 3009.4719 3045.1112 3076.5449 3093.4686 3105.0182 3139.1628 3139.5133 3155.4059 3157.7357 3173.4151 3175.0984 3189.0830 3276.6020 3404.7684 3436.9777 3520.4610 3583.6655 6.2102 5.6265 6.0070 6.1578 5.3798 5.3883 5.7287 7.2298 4.1600 5.6214 4.5510 4.4544 3.9420 3.8990 5.2268 6.2559 2.1569 2.6926 3.8418 1.3566 3.6649 2.4705 3.4697 3.6542 4.5370 4.3748 5.2707 2.3715 6.8496 3.5248 5.5414 4.9333 3.9945 4.2695 3.6228 3.8968 4.0955 4.2813 3.5113 3.3943 4.3017 2.1389 1.7700 2.9298 3.2262 2.9840 4.2114 3.1423 1.3009 7.8633 6.0591 3.1224 1.6851 1.4215 3.6566 2.6326 2.4380 1.5211 1.8048 5.2171 1.6119 2.3638 2.3115 1.6907 2.9892 1.4199 3.0805 1.6800 2.4609 3.3282 3.9267 4.5538 1.3371 1.3596 3.0726 2.1588 3.3315 2.2589 1.9734 2.2855 1.7495 2.2185 1.8490 2.7545 2.3682 1.6032 1.2959 1.3427 1.2132 3.3310 1.5255 1.6305 1.4455 1.8638 1.5950 1.4066 1.3546 2.2922 1.1834 2.0380 1.5039 1.5952 3.9145 3.6447 1.3886 1.2020 1.4491 1.4257 2.2870 2.0943 2.1994 1.2667 3.1180 2.5873 2.6634 1.1753 1.0759 2.6355 1.0776 1.1334 1.0836 1.0904 1.1550 5.1081 6.3562 6.7321 2.0743 5.7487 6.2581 1.0676 1.0599 1.0653 1.0736 1.0613 1.0876 1.0806 1.0929 1.0996 1.0930 1.1041 1.0878 1.0877 1.0879 1.0874 1.0939 1.0996 1.0945 1.0968 1.0637 1.0733 1.0676 1.0742 1.0669 0.0012 0.0016 0.0067 0.0092 0.0121 0.0157 0.0223 0.0325 0.0288 0.0457 0.0412 0.0457 0.0432 0.0535 0.0929 0.1229 0.0525 0.0744 0.1079 0.0462 0.1362 0.0976 0.1530 0.1683 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