Gaussian 09 GINC-KIMIK2131 CBGUSER 000073337 EM64L-G09RevD.01 7-Jun-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 318.2182999999998 1 1 AuxInfo=1/0/N:12,13,25,24,20,23,10,7,9,17,15,11,6,22,19,8,16,14,21,18,5,3,1,4,2/E:(1,2)/CRV:5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:49OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s5;s5;s8;s9;s14s15;s11;s1s14;s2s17s18;s15;s3s16;s4s21;s20s22;s2;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s20;s23;s1;s3;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13963.inp" -scrdir="/scratch/" chk=000073337.chk nprocshared=8 mem=31GB #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 000073337 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 20 20 21 22 23 24 24 24 25 25 25 18 42 19 24 21 43 22 25 6 7 12 13 8 9 26 10 27 28 11 14 15 29 30 11 31 32 17 33 34 35 36 37 38 16 18 16 20 21 19 39 19 23 40 22 23 41 44 45 46 47 48 49 1.3687 0.9723 1.3638 1.4255 1.3689 0.9722 1.3641 1.4255 1.5598 1.5379 1.5353 1.5297 1.5236 1.5413 1.1003 1.5226 1.0974 1.0961 1.4072 1.4197 1.5129 1.0968 1.0946 1.5038 1.0973 1.0965 1.3993 1.0937 1.0944 1.0923 1.0924 1.0936 1.0942 1.4835 1.4059 1.4133 1.4032 1.4064 1.3897 1.0878 1.3947 1.3912 1.087 1.398 1.3902 1.0864 1.0947 1.0946 1.0934 1.0934 1.0947 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 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 18 19 21 22 6 6 6 7 7 12 5 5 5 8 8 9 5 5 5 10 10 27 6 6 11 6 6 6 15 15 29 7 7 7 11 11 31 8 8 10 5 5 5 33 33 34 5 5 5 36 36 37 8 8 16 9 9 16 14 14 15 11 11 19 1 1 14 2 2 17 15 15 23 3 3 16 4 4 21 20 20 22 2 2 2 44 44 45 4 4 4 47 47 48 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 42 24 43 25 7 12 13 12 13 13 8 9 26 9 26 26 10 27 28 27 28 28 11 14 14 15 29 30 29 30 30 11 31 32 31 32 32 10 17 17 33 34 35 34 35 35 36 37 38 37 38 38 16 18 18 16 20 20 15 21 21 19 39 39 14 19 19 17 18 18 23 40 40 16 22 22 21 23 23 22 41 41 44 45 46 45 46 46 47 48 49 48 49 49 109.9131 116.9744 109.8637 116.9636 107.7147 110.3239 113.2677 106.9374 110.5157 107.907 114.9414 111.5442 104.7627 110.4322 105.7598 108.9297 111.4139 106.9018 108.0657 110.844 110.8434 108.6255 120.5404 118.687 120.6925 110.5791 111.6599 110.4329 107.011 109.1173 107.9243 113.8707 107.92 110.1497 109.3349 108.5733 106.7523 121.601 119.5204 118.8122 108.6123 108.234 109.137 110.3916 110.7098 109.7018 109.3973 108.7881 108.2738 110.0923 110.6631 109.5818 119.5057 117.965 122.5228 119.463 119.7047 120.7879 119.2127 123.1795 117.6049 120.3977 119.9199 119.6787 123.6205 113.9375 121.2563 118.8562 120.9823 120.1293 120.3152 120.4386 119.2453 123.5337 113.9897 121.3087 120.9021 118.8283 120.2438 119.7116 119.7005 120.5851 110.7398 110.4136 108.2805 110.031 108.6503 108.6631 108.2767 110.7453 110.4209 108.6465 108.6572 110.0313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 24 24 19 19 19 43 43 25 25 22 22 22 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 12 12 12 5 5 9 9 26 26 5 5 5 8 8 8 26 26 26 5 5 5 27 27 27 28 28 28 6 6 14 14 6 6 11 11 6 6 29 29 30 30 7 7 31 31 32 32 8 8 10 10 8 8 18 18 8 8 16 16 9 9 20 20 9 9 16 16 14 14 15 15 11 11 39 39 1 1 14 14 15 15 40 40 3 3 16 16 4 4 21 21 1 1 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 18 18 19 19 24 24 24 21 21 22 22 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 23 23 23 23 22 22 22 22 23 23 23 23 14 19 17 18 44 45 46 16 22 21 23 47 48 49 8 9 26 8 9 26 8 9 26 10 27 28 10 27 28 10 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 14 11 14 11 14 15 29 30 15 29 30 15 29 30 11 31 32 11 31 32 11 31 32 10 17 10 17 16 18 16 18 16 20 16 20 16 20 8 17 8 17 8 17 19 39 19 39 15 21 15 21 1 19 1 19 14 21 14 21 23 40 23 40 3 22 3 22 2 18 2 18 2 17 2 17 22 41 22 41 4 23 4 23 20 41 20 41 173.8566 6.1944 92.0674 -89.9934 59.3203 -62.8021 178.3467 173.957 6.1951 -90.0007 91.8418 178.3212 59.2986 -62.833 -46.278 -172.9713 69.3367 -162.6655 70.6412 -47.0508 76.2582 -50.4352 -168.1271 61.8602 -59.3802 -176.1383 -179.5573 59.2023 -57.5558 -62.3548 176.4048 59.6467 54.3969 174.268 -66.3896 -62.4742 57.3968 176.7393 178.6175 -61.5115 57.831 -48.3755 71.9219 -169.0555 72.5918 -167.1108 -48.0882 -170.8055 -50.508 68.5145 18.582 -164.6495 145.842 -37.3896 -96.4578 80.3106 -177.8482 63.1167 -56.9714 53.0366 -65.9986 173.9134 -62.6963 178.2685 58.1805 -49.0225 -170.598 73.2127 69.8904 -51.6852 -167.8744 -169.4032 69.0213 -47.168 -4.0077 178.9924 179.2891 2.2892 1.9045 -178.9956 178.6679 -2.2322 -36.6344 145.7675 85.1794 -92.4187 -158.2902 24.1117 19.1637 -163.8158 139.9511 -43.0283 -103.9356 73.085 -1.1414 178.1653 -178.2252 1.0815 17.9014 -161.4707 -161.1557 19.4721 -165.7247 1.0691 13.3463 -179.8599 0.9949 -179.5981 178.5663 -2.0267 179.1492 -1.1833 1.5836 -178.7489 13.7277 -179.3735 -165.6539 1.2449 177.9424 -0.0148 -1.3659 -179.3232 -9.8883 168.0249 -177.8747 0.0384 -0.2843 179.1115 -179.9558 -0.56 -10.0658 168.0656 -178.1304 0.0011 177.6677 -1.7227 -0.5022 -179.8926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 17157 LenP2D= 53605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 1.67D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00307 0.00429 0.00617 0.00716 0.00847 0.00927 0.01129 0.01298 0.01452 0.01536 0.01567 0.01789 0.01851 0.01984 0.02009 0.02072 0.02101 0.02113 0.02138 0.02156 0.02167 0.02195 0.02205 0.02225 0.02269 0.02743 0.02949 0.03639 0.03884 0.04188 0.04615 0.04773 0.04864 0.05020 0.05315 0.05551 0.05709 0.05797 0.05806 0.05823 0.05896 0.06349 0.06880 0.08116 0.08320 0.08607 0.08944 0.09288 0.10155 0.10232 0.10735 0.10756 0.10899 0.12757 0.15021 0.15411 0.15791 0.15915 0.15980 0.15995 0.16000 0.16000 0.16000 0.16002 0.16014 0.16023 0.16028 0.16103 0.16190 0.16255 0.16363 0.17073 0.17472 0.18998 0.20711 0.22019 0.22691 0.23524 0.23877 0.24047 0.24565 0.24751 0.24924 0.24975 0.25036 0.25198 0.25969 0.26554 0.27174 0.27361 0.28717 0.28937 0.29368 0.30042 0.30371 0.31091 0.31443 0.33637 0.33958 0.33975 0.33987 0.34096 0.34111 0.34234 0.34277 0.34285 0.34292 0.34304 0.34338 0.34353 0.34376 0.34414 0.34427 0.34472 0.34565 0.34632 0.34682 0.35090 0.35173 0.35287 0.37561 0.38063 0.39943 0.41168 0.41600 0.42433 0.43720 0.44855 0.45560 0.45928 0.46050 0.46900 0.47233 0.48340 0.49351 0.51244 0.52114 0.52880 0.53412 0.53742 RFO step: Lambda=-1.13197323D-07. 1 2 3 0.00104267 0.00000157 0.00000000 0.00000082 0.00000007 0.00000007 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 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 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0.00027 0.00033 0.00035 0.00008 0.00014 0.00015 0.00035 0.00025 0.00015 0.00005 -0.00015 -0.00018 0.00004 0.00001 -0.00050 -0.00056 -0.00071 -0.00077 -0.00069 -0.00075 -0.00026 -0.00016 -0.00024 -0.00013 -0.00033 -0.00023 -0.00003 0.00019 -0.00013 0.00008 0.00024 0.00028 0.00027 0.00032 -0.00010 -0.00008 -0.00013 -0.00012 0.00012 0.00007 0.00017 0.00013 0.00004 0.00011 -0.00002 0.00005 -0.00031 -0.00018 -0.00026 -0.00013 0.00025 -0.00005 0.00003 -0.00027 -0.00013 0.00012 -0.00015 0.00011 -0.00010 -0.00029 -0.00017 -0.00036 0.00040 0.00014 0.00027 0.00001 -0.00019 0.00000 0.00010 0.00030 2.61151 1.88174 2.64466 2.77591 2.61803 1.88321 2.65292 2.77472 2.96076 2.92085 2.87987 2.88070 2.89168 2.92952 2.09842 2.88764 2.08609 2.08597 2.66651 2.71882 2.87653 2.09360 2.08704 2.87584 2.09124 2.09378 2.68409 2.07981 2.08091 2.07642 2.07579 2.07648 2.08139 2.80164 2.67373 2.70667 2.65372 2.67663 2.64636 2.06828 2.70568 2.68048 2.06963 2.70433 2.65179 2.06601 2.08949 2.08982 2.07616 2.07657 2.08939 2.08988 1.90201 2.06943 1.89153 2.06361 1.88186 1.91485 1.95262 1.88272 1.92508 1.90536 1.94742 1.96938 1.81167 1.90518 1.93669 1.89150 1.94651 1.84507 1.86902 1.93710 1.95728 1.90413 2.15428 2.01096 2.11781 1.86466 1.91074 1.96163 1.92787 1.90680 1.89237 1.95234 1.86783 1.93106 1.91972 1.94527 1.84282 2.11376 2.09035 2.07907 1.90401 1.90042 1.91553 1.91597 1.91502 1.91279 1.90853 1.90459 1.89526 1.91434 1.92714 1.91372 2.07426 2.05396 2.15425 2.04104 2.12478 2.11700 2.06068 2.16445 2.05569 2.08417 2.08842 2.11032 2.11120 2.07296 2.09754 2.21251 1.95844 2.11216 2.10379 2.09543 2.08397 2.11913 2.06647 2.09574 1.95575 2.21160 2.11540 2.07118 2.09622 2.11517 1.93078 1.93164 1.83785 1.92627 1.91814 1.91736 1.83831 1.93083 1.93251 1.91849 1.91804 1.92400 -3.07089 0.12906 0.04513 -3.10912 1.05850 -1.08214 3.13001 -3.09849 0.10840 -3.11673 0.05621 3.12048 1.04826 -1.09014 -0.81377 -2.96632 1.27296 -2.85988 1.27074 -0.77316 1.30596 -0.84660 -2.89050 1.16398 -0.94311 -2.97182 -3.05237 1.12372 -0.90499 -0.97278 -3.07987 1.17460 1.09602 -3.09642 -1.00267 -0.94956 1.14118 -3.04825 -3.04164 -0.95090 1.14285 -0.84621 1.24775 -2.95012 1.24840 -2.94083 -0.85551 -2.96902 -0.87506 1.21025 0.23339 -2.89023 2.42199 -0.70163 -1.77775 1.38182 -2.98750 1.20776 -0.89625 1.11988 -0.96805 -3.07206 -0.99136 -3.07929 1.09988 -0.85664 -2.96036 1.32346 1.19571 -0.90801 -2.90737 -2.95281 1.22666 -0.77270 0.07620 -3.06540 -3.08443 0.05716 -0.12758 2.97481 3.03158 -0.14922 -0.74434 2.36876 1.33250 -1.83759 -2.87053 0.24256 0.23216 -2.90943 2.30538 -0.83621 -1.94004 1.20156 0.04131 -3.12518 -3.10028 0.01640 0.54837 -2.51760 -2.55162 0.66559 -2.93795 0.14448 0.16250 -3.03826 -0.06515 3.00561 3.10480 -0.10763 -3.09787 0.04625 0.01400 -3.12507 0.12171 -3.08627 -2.94447 0.13074 3.08311 -0.04480 -0.03326 3.12201 -0.09702 3.03273 3.10245 -0.05098 0.05670 -3.12215 -3.08740 0.01694 -0.09852 3.01369 3.10747 -0.06350 3.07539 -0.02853 -0.03224 -3.13616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.007447 0.001043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.724103e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 20 20 21 22 23 24 24 24 25 25 25 18 42 19 24 21 43 22 25 6 7 12 13 8 9 26 10 27 28 11 14 15 29 30 11 31 32 17 33 34 35 36 37 38 16 18 16 20 21 19 39 19 23 40 22 23 41 44 45 46 47 48 49 1.382 0.9958 1.3996 1.469 1.3855 0.9965 1.4039 1.4683 1.5668 1.5457 1.524 1.5244 1.5302 1.5502 1.1104 1.5281 1.1039 1.1038 1.4111 1.4388 1.5222 1.1079 1.1044 1.5218 1.1066 1.108 1.4203 1.1006 1.1012 1.0988 1.0985 1.0988 1.1014 1.4826 1.4149 1.4323 1.4043 1.4165 1.4004 1.0945 1.4318 1.4184 1.0952 1.431 1.4033 1.0933 1.1057 1.1059 1.0987 1.0989 1.1057 1.1059 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 19 21 22 6 6 6 7 7 12 5 5 5 8 8 9 5 5 5 10 10 27 6 6 11 6 6 6 15 15 29 7 7 7 11 11 31 8 8 10 5 5 5 33 33 34 5 5 5 36 36 37 8 8 16 9 9 16 14 14 15 11 11 19 1 1 14 2 2 17 15 15 23 3 3 16 4 4 21 20 20 22 2 2 2 44 44 45 4 4 4 47 47 48 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 42 24 43 25 7 12 13 12 13 13 8 9 26 9 26 26 10 27 28 27 28 28 11 14 14 15 29 30 29 30 30 11 31 32 31 32 32 10 17 17 33 34 35 34 35 35 36 37 38 37 38 38 16 18 18 16 20 20 15 21 21 19 39 39 14 19 19 17 18 18 23 40 40 16 22 22 21 23 23 22 41 41 44 45 46 45 46 46 47 48 49 48 49 49 108.9764 118.5684 108.3823 118.2338 107.8155 109.7232 111.8739 107.8758 110.2871 109.1769 111.5775 112.8275 103.8016 109.1747 110.9586 108.3736 111.517 105.7134 107.0879 110.9965 112.1396 109.1042 123.4302 115.2176 121.3442 106.8485 109.4848 112.3771 110.4515 109.2539 108.4267 111.863 107.0142 110.6394 109.9962 111.4528 105.5895 121.1053 119.7697 119.125 109.0939 108.8873 109.756 109.7751 109.7222 109.5892 109.351 109.1244 108.5852 109.6856 110.4184 109.6501 118.8516 117.678 123.4296 116.945 121.7403 121.2942 118.0734 124.012 117.7793 119.4104 119.6565 120.9172 120.9648 118.7703 120.18 126.7639 112.2093 121.0227 120.541 120.0598 119.399 121.4125 118.4031 120.0781 112.055 126.7157 121.2054 118.6673 120.1053 121.1924 110.6291 110.6688 105.2971 110.3706 109.898 109.8624 105.3213 110.6326 110.7199 109.9203 109.8999 110.2407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 24 24 19 19 19 43 43 25 25 22 22 22 7 7 7 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 12 12 12 5 5 9 9 26 26 5 5 5 8 8 8 26 26 26 5 5 5 27 27 27 28 28 28 6 6 14 14 6 6 11 11 6 6 29 29 30 30 7 7 31 31 32 32 8 8 10 10 8 8 18 18 8 8 16 16 9 9 20 20 9 9 16 16 14 14 15 15 11 11 39 39 1 1 14 14 15 15 40 40 3 3 16 16 4 4 21 1 1 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 18 18 19 19 24 24 24 21 21 22 22 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 11 11 11 11 11 11 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 23 23 23 23 22 22 22 22 23 23 23 14 19 17 18 44 45 46 16 22 21 23 47 48 49 8 9 26 8 9 26 8 9 26 10 27 28 10 27 28 10 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 14 11 14 11 14 15 29 30 15 29 30 15 29 30 11 31 32 11 31 32 11 31 32 10 17 10 17 16 18 16 18 16 20 16 20 16 20 8 17 8 17 8 17 19 39 19 39 15 21 15 21 1 19 1 19 14 21 14 21 23 40 23 40 3 22 3 22 2 18 2 18 2 17 2 17 22 41 22 41 4 23 4 23 20 41 20 -175.9718 7.3724 2.7571 -177.984 60.4593 -62.1932 179.144 -177.5198 6.229 -178.6035 3.177 178.799 60.072 -62.453 -46.648 -169.9931 72.9054 -163.8881 72.7667 -44.3347 74.7822 -48.5629 -165.6644 66.7071 -54.025 -170.2682 -174.8617 64.4062 -51.8369 -55.7051 -176.4372 67.3197 62.7268 -177.4826 -57.5227 -54.4756 65.315 -174.7251 -174.3359 -54.5452 65.4147 -48.4517 71.5261 -168.9954 71.5416 -168.4807 -49.0021 -170.0963 -50.1185 69.36 13.3962 -165.5848 138.792 -40.189 -101.8301 79.1889 -171.195 69.1737 -51.3747 64.1369 -55.4943 -176.0427 -56.8303 -176.4615 62.9901 -49.0954 -169.6331 75.8112 68.4939 -52.0439 -166.5996 -169.1879 70.2743 -44.2814 4.346 -175.6483 -176.7335 3.2722 -7.3014 170.454 173.6943 -8.5502 -42.6185 135.7524 76.3873 -105.2419 -164.4297 13.9411 13.3169 -166.6888 132.1019 -47.9038 -111.1373 68.857 2.3689 -179.0705 -177.6256 0.9351 31.4058 -144.2643 -146.2124 38.1175 -168.3264 8.2826 9.3179 -174.0731 -3.7393 172.2046 177.8821 -6.174 -177.4971 2.6434 0.8033 -179.0562 6.9911 -176.8196 -168.6909 7.4984 176.6351 -2.5644 -1.907 178.8936 -5.5515 173.7557 177.7657 -2.9271 3.2544 -178.8693 -176.8853 0.9911 -5.6678 172.6636 178.0293 -3.6393 176.2176 -1.6348 -1.8531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2182999999998 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0.000000 6.534530 6.448182 6.460022 8.103030 2.128823 2.625413 1.103920 2.989892 4.129262 2.182307 2.862071 2.692327 3.440719 4.281401 4.948291 4.972773 4.113587 5.211162 5.126698 6.047141 6.042019 6.992218 7.016357 6.958544 9.264940 2.435735 0.000000 7.545770 7.194975 7.910888 9.532298 2.147131 3.458333 1.103841 3.916064 4.725447 2.196541 3.490149 2.605973 2.783391 5.348913 5.914207 6.142518 4.706984 6.191644 5.916139 7.025559 7.383232 8.317241 8.181481 7.517735 10.669658 3.681885 1.798538 0.000000 4.768001 5.991380 5.346774 6.229614 2.914140 2.185442 4.217846 2.708689 1.107874 4.412056 3.747048 3.726808 2.720211 2.970583 2.173241 2.937521 4.695066 4.031274 4.789382 3.188704 4.269173 4.857874 4.439217 7.078027 7.191091 3.090353 4.670014 4.973027 0.000000 5.983110 7.358559 5.790704 6.205028 2.817024 2.219545 4.285189 3.491929 1.104422 5.033963 4.654244 2.848033 3.173072 3.898095 2.155357 3.422077 5.844496 5.223213 6.063352 2.643425 4.568311 4.811166 4.050012 8.459218 6.963507 2.561540 4.481343 4.918311 1.794617 0.000000 6.217131 5.181554 6.957584 9.112113 3.468641 3.929866 2.132885 3.337466 5.356030 1.106624 2.166191 4.611466 4.002483 4.547970 6.150545 5.776606 2.758106 4.853028 4.111924 7.475797 6.852931 8.086294 8.373538 5.239484 10.446946 4.241315 2.427198 2.564773 5.468139 6.013060 0.000000 6.182111 5.310742 7.332362 9.325058 2.930815 3.676016 2.180868 3.236700 4.788702 1.107987 2.185635 4.237999 2.764091 4.509633 5.856891 5.718119 2.921602 4.862238 4.212032 7.194480 6.990796 8.159402 8.261926 5.454814 10.611889 4.380571 3.093815 2.460277 4.590738 5.400600 1.763881 0.000000 7.596559 8.170031 7.126556 8.048373 2.152028 2.769932 2.651426 4.067738 3.615338 4.113323 4.590279 1.100591 3.438324 5.163333 4.579357 5.244265 5.991527 6.438234 6.775390 5.251052 6.307156 6.823669 6.387291 8.917804 8.926763 2.336131 2.394946 2.842146 4.380427 3.333680 4.681664 4.717967 0.000000 8.317083 8.639377 8.344631 9.355697 2.149801 3.483562 2.741329 4.687470 4.127778 4.119498 4.933690 1.101173 2.662396 5.943976 5.458711 6.222388 6.324702 7.111445 7.267829 6.206330 7.468011 8.039458 7.507361 9.248076 10.246676 3.596370 3.131145 2.400706 4.507304 3.759170 4.798913 4.301474 1.801097 0.000000 7.514452 8.369999 7.303468 7.943697 2.159164 2.735539 3.446613 4.218896 2.803805 4.683447 4.959043 1.098796 2.764966 5.168941 4.036949 5.064384 6.351068 6.486121 6.986925 4.564853 6.242965 6.599232 5.897247 9.233611 8.714106 2.807435 3.661644 3.651189 3.370870 2.136196 5.538957 5.005993 1.798569 1.797575 0.000000 5.684507 5.736778 6.810473 8.321366 2.154082 2.701937 2.846342 2.801557 3.087115 2.688726 2.775165 3.434026 1.098461 3.868133 4.385642 4.677868 3.774951 4.560180 4.529855 5.596563 6.085343 7.012554 6.820159 6.347732 9.453459 3.742950 3.784261 3.305780 2.566572 3.597264 3.773932 2.359874 4.275097 3.711254 3.705079 0.000000 6.745467 7.289531 7.421808 8.430508 2.151442 2.885606 3.462236 3.766185 2.728248 4.009618 4.203589 2.630889 1.098817 4.730659 4.236381 5.042932 5.386136 5.736632 6.025137 5.118978 6.428574 7.039814 6.497970 8.042703 9.358412 3.739594 4.256708 3.700834 2.377566 2.643649 5.073221 3.841127 3.677428 2.854883 2.456778 1.796440 0.000000 7.382649 7.307912 8.216437 9.600949 2.146426 3.497333 2.649617 4.078070 4.044859 3.122357 3.926525 2.783528 1.101426 5.351241 5.515786 6.034403 5.078216 6.182947 6.070403 6.570949 7.436492 8.255456 7.897227 7.761678 10.655498 4.256053 3.675217 2.467387 3.805500 4.127658 4.026749 2.690565 3.737140 2.508590 3.239762 1.806638 1.798473 0.000000 4.594048 2.806526 6.136876 8.583652 4.942030 4.766076 4.201609 3.438526 5.812363 2.729010 2.180287 6.393847 5.078648 3.959450 6.242122 5.437449 1.094481 3.461833 2.175769 7.633176 6.330446 7.725622 8.302151 2.662924 10.018468 5.328563 4.535318 4.895999 5.619854 6.768395 2.618971 2.901673 6.606441 6.791026 7.063449 4.298878 6.005302 5.402108 0.000000 6.161832 8.209399 5.295557 4.670250 5.094308 4.044180 6.422540 4.958677 2.775866 7.061883 6.335982 5.025423 5.539272 4.669709 2.170776 3.462614 7.291878 5.882357 7.090623 1.095205 3.920266 3.418417 2.176374 9.526461 5.032566 4.010461 6.372313 7.168882 3.372539 2.418305 7.963660 7.553193 5.182035 5.990209 4.234246 5.777790 4.960139 6.532090 8.338946 0.000000 6.178662 8.615117 4.595181 2.815426 7.094061 5.748950 8.193577 6.236907 4.737226 8.644839 7.635595 7.168621 7.700924 5.442294 3.439382 3.962172 8.302754 6.355164 7.745733 2.182409 3.465723 2.180276 1.093281 10.046276 2.664900 5.513811 7.938028 9.081066 5.307626 4.742321 9.408712 9.280617 7.092126 8.213251 6.527346 7.755569 7.270937 8.748197 9.394543 2.504508 0.000000 0.995772 2.069612 3.368945 5.541460 6.894556 5.715184 7.034909 4.387544 5.823016 6.108294 4.616923 8.207368 7.084359 3.249834 5.204298 3.924533 3.815243 1.948455 2.419371 6.167802 3.941304 5.155084 6.147907 3.458966 6.906836 6.171152 7.106627 8.067971 5.605967 6.903107 6.480232 6.497453 8.371737 9.038820 8.355019 6.241684 7.460040 7.953570 4.523685 7.154271 7.113412 0.000000 3.406813 5.538999 0.996539 2.045139 7.368872 5.828466 7.750352 5.223469 5.726193 7.537152 6.166831 8.124975 8.142696 3.948163 4.380355 3.253274 6.127845 3.963075 5.155216 4.595134 1.945107 2.403858 3.802312 6.887325 3.435592 5.631413 7.348820 8.843149 6.154194 6.492858 7.919378 8.326845 7.899122 9.185978 8.063864 7.760577 8.289573 9.155835 7.079011 5.667433 4.508697 3.980796 0.000000 4.631943 2.127222 6.279719 8.878165 7.219095 6.720593 6.508605 5.231360 7.622936 5.121862 4.313864 8.648072 7.439467 5.145080 7.642575 6.496149 2.942032 4.079988 2.778018 8.932427 6.944638 8.365441 9.264425 1.105716 10.341025 7.138761 6.616482 7.259186 7.450673 8.673411 4.821113 5.374139 8.734456 9.151083 9.262312 6.595770 8.284204 7.850353 2.476333 9.812358 10.334490 4.082998 7.037678 0.000000 4.618585 2.127835 6.826681 9.286017 7.044815 6.676711 6.545509 5.224113 7.366127 5.066913 4.287956 8.556081 6.888921 5.193074 7.565727 6.583316 2.932588 4.108580 2.790826 8.884466 7.237731 8.622275 9.362598 1.105871 10.715759 7.346279 6.935953 7.229781 6.937995 8.406640 5.040279 4.974920 8.868148 8.981166 9.078650 5.903595 7.658594 7.264426 2.453200 9.674029 10.430837 4.079959 7.640362 1.815719 0.000000 4.464219 2.053432 6.548254 9.008036 8.282143 7.644047 7.820181 6.119398 8.255503 6.421535 5.418976 9.763535 8.300851 5.717442 8.134919 6.941985 4.010882 4.400648 3.336851 9.344236 7.255919 8.606432 9.559648 1.098664 10.421922 8.178380 8.025240 8.615026 7.920168 9.346293 6.329005 6.532918 9.957430 10.315369 10.237197 7.333447 9.011097 8.799367 3.758338 10.253715 10.588785 3.643972 7.196565 1.804601 1.804334 0.000000 6.595196 9.020840 4.457703 2.053354 9.760982 8.228374 10.479124 8.139752 7.634356 10.602051 9.336184 10.107284 10.519061 6.955312 6.117920 5.719473 9.539920 7.278721 8.612113 5.414399 4.401912 3.338362 4.009990 10.417769 1.098877 7.885879 10.033470 11.503927 8.149556 7.995818 11.115040 11.375056 9.837288 11.206069 9.721144 10.338326 10.345770 11.586876 10.556833 6.123889 3.760084 7.216463 3.626265 10.644307 11.119662 10.654299 0.000000 6.340663 8.927615 4.628029 2.126652 9.060227 7.576052 9.998651 7.651285 6.689370 10.182960 8.948047 9.363078 9.636268 6.512046 5.220996 5.142730 9.277570 6.983284 8.400007 4.305858 4.077668 2.772107 2.933816 10.384603 1.105651 7.382903 9.703035 10.985718 7.097901 6.945206 10.850994 10.842046 9.253251 10.436779 8.826431 9.483139 9.306614 10.722812 10.345782 4.866422 2.476356 7.085815 4.070219 10.735781 10.935372 10.693595 1.804968 0.000000 6.853130 9.274228 4.603603 2.127943 8.766440 7.317541 9.594086 7.546866 6.662299 9.956342 8.849369 8.885612 9.595482 6.576952 5.222513 5.188357 9.316666 7.239283 8.603856 4.282663 4.103549 2.790331 2.928602 10.686784 1.105918 6.866058 9.122165 10.547298 7.322840 6.822119 10.529462 10.745048 8.575580 9.970024 8.418642 9.587940 9.340904 10.635155 10.372113 4.815679 2.449495 7.642816 4.045876 10.859924 11.288678 11.095722 1.804961 1.814272 0.000000 0.2788390 0.1808853 0.1171850 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 290 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 17022 LenP2D= 53029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 289 289 289 289 289 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1130.06511560868 -1130.15199597035 -0.086880361667 -1130.40178997282 -0.249794002471 -1130.42949049923 -0.027700526411 -1130.43556811297 -0.006077613736 -1130.43741601437 -0.001847901399 -1130.43748520722 -0.000069192851 -1130.43750656357 -0.000021356355 -1130.43780509237 -0.000298528800 -1130.43780599363 -0.000000901256 -1130.43780585290 0.000000140731 -1130.43780629442 -0.000000441525 -1130.43780631100 -0.000000016579 -1130.43780631152 -0.000000000523 -1130.43780631174 -0.000000000216 -1130.43780631178 -0.000000000034 -1130.43780631178 -0.000000000010 -1130.43780631 17 1.126346948180e+03 -7.259123048826e+03 2.680408831556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072608. IVT= 289232 IEndB= 289232 NGot= 4160749568 MDV= 3168042261 LenX= 3168042261 LenY= 3167953016 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.72866999e+00 2.14133485e+00 7.55245012e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019817420 0.018669099 -0.003922745 -0.011137917 -0.016239434 -0.035508821 0.021509484 -0.016518803 0.004510727 -0.013777062 -0.014326364 0.037415307 0.004404142 0.001976269 0.002807322 -0.013213036 0.001061617 -0.004494864 -0.000119249 -0.005681140 -0.001520797 0.015235365 -0.000258794 -0.001365720 0.001266280 -0.001262599 0.003429551 0.001037163 0.002265240 -0.001104987 -0.002077189 0.005610330 -0.000290561 -0.003513464 -0.007053858 -0.003839130 -0.003883215 -0.002680935 0.005518103 -0.015590076 0.015367186 0.004401699 -0.000428778 0.007071781 -0.000679956 0.013249071 -0.012422297 -0.004073860 0.006470909 -0.002037017 0.003595652 -0.007824967 -0.010525931 -0.018161218 0.038631978 0.017643923 0.015116679 0.012771858 0.005476949 -0.000084496 -0.009816090 -0.007134212 0.019251910 0.009737143 0.036980976 -0.018123661 -0.007048922 0.006931078 -0.004407803 -0.002304283 -0.016118724 0.018473466 -0.015368702 -0.006020172 -0.017234492 0.000491941 0.007197855 0.006209964 -0.002828206 0.001185080 0.003701894 0.003725886 0.003816070 -0.000670352 0.005906247 -0.002009868 -0.006649893 -0.001074448 0.006321345 0.000379333 0.004676259 -0.001666229 0.002398659 0.007189627 -0.000391815 -0.005088315 -0.000944028 0.000813221 0.004059613 0.003874175 0.001343106 -0.000081051 -0.002641087 0.003577212 -0.000457224 -0.000936372 -0.003358010 -0.002381854 -0.001842869 0.001866192 -0.002081351 0.004568919 0.000244795 -0.000377925 0.002965603 -0.004605899 -0.000595483 0.002523130 0.005442683 -0.000197396 -0.005964381 0.001229728 0.001406848 0.005060005 -0.019837417 -0.005966002 -0.020597457 0.001429220 0.006677582 -0.005898685 0.001598057 0.007690335 0.005043723 0.000173414 0.006549252 0.000112411 -0.003428420 -0.003901366 -0.003450307 -0.000431479 0.004039576 0.002705072 -0.005873252 -0.007582231 -0.001058183 0.004590244 -0.006789916 0.038631978 0.010041529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1130.48332675685 -1130.48333518895 -0.000008432101 -1130.48333510721 0.000000081744 -1130.48333522602 -0.000000118814 -1130.48333523052 -0.000000004496 -1130.48333523228 -0.000000001766 -1130.48333523237 -0.000000000084 -1130.48333523241 -0.000000000039 -1130.48333523 8 1.124996656781e+03 -7.206126615010e+03 2.655102383584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072608. IVT= 289232 IEndB= 289232 NGot= 4160749568 MDV= 3168042261 LenX= 3168042261 LenY= 3167953016 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= 44551 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.898285 -18.885614 -18.872859 -18.865868 -14.262568 -10.092486 -10.090438 -10.085487 -10.080481 -10.065152 -10.062268 -10.053268 -10.050830 -10.042835 -10.037524 -10.031429 -10.028558 -10.027328 -10.026584 -10.019341 -10.009533 -10.008986 -10.008272 -9.995712 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0.077692 0.081915 0.084109 0.089299 0.092919 0.093825 0.099817 0.103796 0.112557 0.116471 0.125578 0.129395 0.134129 0.142840 0.145760 0.151525 0.153497 0.158183 0.160563 0.164944 0.172601 0.176528 0.179719 0.190521 0.192506 0.200646 0.203825 0.205204 0.211146 0.213751 0.216755 0.221185 0.224003 0.227677 0.232236 0.246079 0.248842 0.255124 0.263476 0.264654 0.270105 0.281715 0.283657 0.293658 0.296561 0.301253 0.309773 0.316780 0.322159 0.328249 0.329621 0.332109 0.338119 0.344477 0.359011 0.361761 0.366507 0.373285 0.377868 0.380902 0.399464 0.407816 0.412382 0.421341 0.432105 0.441012 0.451652 0.466708 0.474171 0.483046 0.489655 0.498755 0.500503 0.518810 0.522961 0.538053 0.553994 0.562389 0.575639 0.601618 0.614813 0.623752 0.640019 0.650986 0.663281 0.668652 0.690525 0.696911 0.709515 0.717019 0.724278 0.727980 0.747914 0.751465 0.769125 0.776321 0.780840 0.798708 0.806678 0.829341 0.836191 0.846683 0.853801 0.862067 0.884288 0.891016 0.893173 0.904672 0.925413 0.930645 0.943759 0.951370 0.960120 0.966469 0.970650 0.979907 0.985637 1.000736 1.001656 1.012086 1.018099 1.022707 1.030780 1.039812 1.047398 1.061182 1.064809 1.085301 1.095296 1.108330 1.120649 1.145726 1.153472 1.178415 1.179859 1.201896 1.211502 1.227404 1.277157 1.289243 1.312807 1.334514 1.392065 1.517439 1.651845 1.697283 1.704692 1.726729 22.180427 22.357171 22.379331 22.421793 22.430705 22.433307 22.443372 22.468101 22.492633 22.499833 22.526972 22.554436 22.563023 22.567385 22.614043 22.635542 22.645142 22.668909 22.716696 22.732401 31.339549 41.439473 41.458602 41.465128 41.474615 29.116650 29.116841 29.116071 29.116252 22.049551 15.957556 15.956978 15.955603 15.955617 15.954501 15.953876 15.954180 15.954871 15.958316 15.955596 15.958379 15.955097 15.952582 15.953903 15.952735 15.953516 15.952845 15.952569 15.954311 15.954306 2.459233 2.455537 1.759076 2.663762 2.682332 1.488578 1.465790 1.523550 1.573938 1.419941 1.621939 1.647638 1.660626 1.689876 1.652815 1.604337 1.626017 1.618429 1.584373 1.551537 1.527281 1.637339 1.478920 1.376262 1.327615 1.461758 1.481475 1.542389 1.463744 1.336181 1.208122 1.529281 1.373694 1.333506 1.325693 1.230574 1.161695 1.411836 1.216329 1.170616 1.373339 1.432245 1.385872 1.336633 1.397389 1.301544 1.263157 1.378165 1.264973 1.454095 1.306970 1.487601 1.628088 1.718657 1.953480 2.071015 1.829151 1.554087 2.037831 2.003005 1.936388 1.564154 1.686001 1.558120 1.782604 1.837428 1.639920 1.676685 1.707982 1.710816 1.667680 1.499597 1.845958 1.666869 1.753365 1.939269 1.976229 1.183672 1.281305 1.381130 1.242533 1.292410 1.621076 1.328904 1.369242 1.570715 1.617103 1.218226 1.490770 1.537015 1.614714 1.414057 1.567408 1.146663 1.519121 1.534619 1.616200 1.602419 1.424158 1.796210 1.491382 1.275871 1.679024 1.657281 1.528916 1.284495 1.633805 1.860831 2.072968 1.613812 1.684751 1.562329 1.629077 1.206663 1.315320 1.485607 1.399400 1.810471 1.911202 1.686716 1.734217 1.526112 1.895916 1.531972 1.688999 1.502075 1.867778 1.593122 1.691453 1.523932 1.799983 1.517855 1.728625 2.106299 1.813304 1.634974 1.569513 1.697169 2.082884 1.804361 1.980147 1.699432 1.814685 2.228940 1.767251 2.324758 1.851651 1.834887 2.169563 1.657952 1.990513 1.795675 2.020452 2.137633 1.867373 1.825623 2.169115 1.795282 2.172627 1.966131 1.707858 1.957899 2.098675 1.812689 2.353725 2.053186 2.048702 1.988046 2.220497 2.007970 2.387807 2.540075 2.189324 2.623838 2.287863 2.559411 2.804506 2.619054 2.361055 2.395228 2.460527 2.236178 2.590649 2.450938 2.291250 2.420940 2.381648 2.641419 2.703829 2.603040 2.585881 2.520338 2.450310 2.574540 2.864073 2.676651 2.922767 2.893522 2.838420 2.758703 2.970346 2.895078 2.913292 2.930776 2.955911 2.858107 2.914187 2.836887 2.714556 2.853639 2.782905 2.721477 2.559883 2.662847 2.552039 2.714128 2.764477 2.674859 2.691732 2.791534 2.714500 2.760675 2.773421 2.790181 2.952501 2.890258 2.811823 2.903897 3.111806 2.955571 2.962737 2.901084 2.927104 2.877609 2.973228 2.812328 3.054431 3.098802 3.368255 3.007893 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0.27367 1.17435 0.81377 0.76446 0.38616 0.80388 0.93061 0.82110 0.08137 0.06940 0.17245 1.17436 0.81388 0.76594 0.31603 0.94591 0.76132 0.84933 -0.00027 -0.04072 0.19150 1.17433 0.81402 0.74395 0.58553 0.90386 0.91845 0.80740 0.12582 0.19210 0.25279 1.17436 0.81378 0.76547 0.37542 0.94611 0.78829 0.81714 0.05949 0.06880 0.14975 1.17437 0.81392 0.76590 0.32416 0.77876 0.92452 0.85212 -0.04275 0.01818 0.18450 1.17431 0.81409 0.74570 0.54272 0.93291 0.89353 0.81253 0.11384 0.08420 0.23033 1.17436 0.81430 0.75036 0.69275 0.83008 0.83338 0.96765 0.12950 0.14545 0.17934 1.17436 0.81430 0.75013 0.69148 0.76110 0.89497 0.97451 0.10558 0.16391 0.18898 0.50972 0.20813 0.51169 0.20206 0.51223 0.22126 0.50942 0.23735 0.51500 0.25700 0.50612 0.22748 0.51201 0.23795 0.50799 0.22450 0.50776 0.23007 0.50885 0.22719 0.50707 0.19372 0.50989 0.21377 0.50858 0.23085 0.51318 0.22726 0.51570 0.24041 0.51288 0.23173 0.46722 0.13785 0.46628 0.13893 0.51063 0.25482 0.51101 0.25828 0.51060 0.22810 0.51124 0.23257 0.51054 0.25369 0.51089 0.25777 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 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.388135 -0.315761 -0.407172 -0.325884 -0.110911 -0.184347 -0.413225 0.053331 -0.675459 -0.571643 0.393854 -0.566562 -0.611152 0.130877 0.458205 0.087844 -0.568583 -0.017550 0.222710 -0.518250 0.041379 0.206322 -0.344150 -0.517168 -0.519319 0.282152 0.286258 0.266507 0.253233 0.227996 0.266398 0.250040 0.267508 0.262167 0.263957 0.299204 0.276344 0.260561 0.259562 0.243892 0.255392 0.394931 0.394793 0.234549 0.230714 0.261298 0.256183 0.235766 0.231343 1.00000 3.48038801e+00 2.05735169e+00 3.44782511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8463 5.2293 0.8763 10.3136 -59.0759 -85.7799 -142.3039 2.2926 2.2935 -0.8092 36.6440 9.9400 -46.5840 2.2926 2.2935 -0.8092 -87.1823 -82.1645 18.0606 89.9548 98.8474 30.2086 20.7669 14.9489 -2.2423 5.1992 -4602.4337 -3224.0858 -544.3633 137.2878 -131.3962 127.3243 56.1565 -107.5165 48.0736 -1407.9383 -1169.1214 -810.0532 -10.4690 6.2480 122.5604 0 -1130.4833352 7.818E-9 2.643E-5 27.2439094,7.3901779,-34.6340873,1.7044628,1.7051537,-0.6016317 C01 [X(C20H24N1O4)] 3.4942052 2.1629956 0.3818423 @ 0.000013352 0.000035008 0.000018566 0.000019449 0.000018572 0.000068937 0.000042304 0.000026727 -0.000032846 0.000026459 0.000062996 0.000001953 -0.000017217 -0.000056311 0.000025734 0.000032397 0.000051957 0.000040660 -0.000013775 0.000031392 -0.000032388 0.000009206 -0.000039504 -0.000001529 -0.000043356 -0.000019968 -0.000037388 0.000020578 -0.000026776 0.000010137 -0.000030363 0.000051784 0.000004832 0.000013403 0.000025999 -0.000007861 0.000010268 0.000031547 -0.000009544 0.000014224 -0.000030024 0.000002441 0.000000519 0.000031972 0.000015442 -0.000053783 -0.000020277 0.000018754 -0.000012107 0.000024278 -0.000002067 -0.000003012 0.000046906 -0.000024223 -0.000007047 -0.000094586 -0.000038874 0.000013911 0.000011377 -0.000011596 0.000082287 -0.000017361 0.000015585 -0.000101185 -0.000049985 -0.000010273 0.000028347 -0.000022171 0.000010655 -0.000061895 0.000028356 -0.000036950 0.000039901 -0.000073746 0.000024823 -0.000003064 -0.000000570 -0.000017634 0.000012427 -0.000010496 0.000002750 -0.000005497 0.000010390 0.000005936 0.000013327 -0.000000973 0.000004353 -0.000015740 -0.000001278 -0.000011361 -0.000003505 -0.000011429 -0.000003746 0.000002534 0.000000029 0.000014954 -0.000000956 -0.000008625 0.000000697 -0.000003556 -0.000011479 0.000000492 -0.000007928 -0.000014851 0.000000052 -0.000001838 0.000007229 -0.000002440 -0.000000702 0.000004330 -0.000003902 -0.000002714 0.000002278 -0.000007883 -0.000000456 -0.000009351 -0.000001496 -0.000004368 -0.000003097 0.000002564 -0.000012336 -0.000002587 0.000013818 0.000012668 -0.000025417 0.000005209 -0.000040170 0.000009263 0.000000407 0.000009049 -0.000000673 -0.000003283 0.000023842 0.000000630 0.000007791 0.000022307 0.000003466 -0.000006319 -0.000004612 0.000014574 -0.000003225 0.000001877 0.000011886 -0.000003654 -0.000013453 0.000008586 -0.000007064 318.2182999999998 AuxInfo=1/0/N:12,13,25,24,20,23,10,7,9,17,15,11,6,22,19,8,16,14,21,18,5,3,1,4,2/E:(1,2)/CRV:5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:49OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s5;s5;s8;s9;s14s15;s11;s1s14;s2s17s18;s15;s3s16;s4s21;s20s22;s2;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s20;s23;s1;s3;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000073337 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H24NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 1 1 AuxInfo=1/0/N:12,13,25,24,20,23,10,7,9,17,15,11,6,22,19,8,16,14,21,18,5,3,1,4,2/E:(1,2)/CRV:5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:49OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s5;s5;s8;s9;s14s15;s11;s1s14;s2s17s18;s15;s3s16;s4s21;s20s22;s2;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s20;s23;s1;s3;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4726.inp" -scrdir="/scratch/" chk=000073337-Freq.chk nprocshared=8 mem=31GB #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 000073337 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000299 0.000066 0.036171 0.009590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.990637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2295.5442037110 298 696 298 91 91 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:12,13,25,24,20,23,10,7,9,17,15,11,6,22,19,8,16,14,21,18,5,3,1,4,2/E:(1,2)/CRV:5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:49OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s5;s5;s8;s9;s14s15;s11;s1s14;s2s17s18;s15;s3s16;s4s21;s20s22;s2;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s20;s23;s1;s3;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.630103 0.000000 2.688248 4.767755 0.000000 4.797925 7.232108 2.621482 0.000000 6.196018 6.531444 6.463051 7.790965 0.000000 4.918996 5.719371 4.941025 6.239634 1.566759 0.000000 6.486543 6.277008 6.812360 8.490913 1.545652 2.515075 0.000000 3.713896 4.200321 4.246010 6.090498 2.561148 1.530167 2.843896 0.000000 4.920075 6.259551 4.944624 5.717681 2.596598 1.550183 3.914458 2.510513 0.000000 5.731623 5.037816 6.554052 8.567985 2.540980 3.041951 1.528065 2.554574 4.376135 0.000000 4.211656 3.764983 5.172853 7.295259 2.913310 2.590672 2.526443 1.411067 3.749513 1.521835 0.000000 7.436676 7.981440 7.305342 8.258741 1.524000 2.527632 2.481477 3.872314 3.175001 3.854456 4.365517 0.000000 6.446539 6.655068 7.218091 8.535396 1.524388 2.560883 2.519264 3.200830 2.975498 2.952310 3.344102 2.484470 0.000000 2.433945 3.671831 2.971868 4.908835 3.858151 2.507468 4.267789 1.438757 2.821536 3.883535 2.484601 5.030882 4.381225 0.000000 4.222011 6.083693 3.717123 4.201455 3.888646 2.467391 4.979248 2.931572 1.522196 5.293088 4.334124 4.418016 4.437554 2.499631 0.000000 2.949764 4.897668 2.443685 3.674542 4.360278 2.812591 5.089127 2.515267 2.518836 5.063554 3.819800 5.191010 4.977413 1.482558 1.432319 0.000000 3.707128 2.503193 5.162559 7.545406 4.317657 3.879176 3.836120 2.449231 4.843523 2.537220 1.420348 5.784333 4.553369 2.865565 5.173783 4.344820 0.000000 1.381998 2.350238 3.031474 5.322437 4.970824 3.802458 5.136904 2.441969 4.124414 4.357980 2.836323 6.278424 5.297229 1.414920 3.754049 2.551720 2.465309 0.000000 2.421691 1.399563 4.243272 6.681950 5.151469 4.334023 4.953403 2.809099 4.976771 3.822503 2.435561 6.587811 5.373541 2.467553 4.933386 3.849709 1.400388 1.431770 0.000000 5.172798 7.300738 4.202836 3.762322 4.974184 3.675791 6.158462 4.317912 2.556984 6.628016 5.725662 5.168196 5.519014 3.803276 1.404290 2.472474 6.558142 4.959003 6.232360 0.000000 3.029229 5.308271 1.385475 2.351096 5.683191 4.117527 6.313088 3.766233 3.810835 6.265526 4.961328 6.401654 6.385500 2.560019 2.439072 1.416468 5.265544 3.149702 4.521507 2.825514 0.000000 4.261681 6.683796 2.419406 1.403941 6.484763 4.947387 7.296995 4.937117 4.326056 7.446220 6.231586 6.949331 7.183492 3.855092 2.806158 2.466975 6.649386 4.531243 5.927960 2.427117 1.431018 0.000000 5.190908 7.566662 3.709903 2.509162 6.207834 4.792003 7.250851 5.173824 3.858603 7.617565 6.564731 6.440057 6.832467 4.349756 2.451197 2.869119 7.210319 5.284263 6.664190 1.418436 2.469382 1.403280 0.000000 4.096217 1.468991 6.132357 8.651430 7.239269 6.675740 6.732936 5.159895 7.383836 5.325351 4.363092 8.720656 7.286685 4.924952 7.381506 6.251240 2.945585 3.718388 2.466385 8.654053 6.720776 8.115601 8.986335 0.000000 6.174565 8.664846 4.086959 1.468344 8.856751 7.346092 9.667378 7.380899 6.660053 9.865914 8.645175 9.153301 9.585604 6.259145 5.156276 4.923699 8.967697 6.740304 8.120855 4.357737 3.716335 2.465264 2.943118 10.093715 0.000000 5.354530 6.253473 4.818369 5.970197 2.125542 1.110449 2.776044 2.188625 2.172872 3.561737 3.206012 2.551764 3.446488 2.952400 2.652396 2.975727 4.459908 4.288972 4.884478 3.630721 4.038240 4.753470 4.611679 7.221104 7.025705 0.000000 6.534531 6.448182 6.460023 8.103030 2.128822 2.625413 1.103920 2.989892 4.129262 2.182308 2.862071 2.692327 3.440719 4.281401 4.948291 4.972773 4.113587 5.211162 5.126698 6.047140 6.042019 6.992217 7.016357 6.958545 9.264939 2.435735 0.000000 7.545771 7.194975 7.910889 9.532299 2.147131 3.458333 1.103841 3.916064 4.725447 2.196541 3.490149 2.605973 2.783391 5.348913 5.914207 6.142519 4.706984 6.191644 5.916139 7.025559 7.383233 8.317241 8.181480 7.517735 10.669658 3.681885 1.798538 0.000000 4.768001 5.991380 5.346775 6.229615 2.914140 2.185443 4.217846 2.708690 1.107875 4.412056 3.747048 3.726808 2.720210 2.970583 2.173241 2.937522 4.695066 4.031274 4.789381 3.188705 4.269174 4.857874 4.439217 7.078027 7.191091 3.090354 4.670014 4.973027 0.000000 5.983111 7.358560 5.790705 6.205029 2.817025 2.219546 4.285190 3.491930 1.104423 5.033964 4.654245 2.848032 3.173072 3.898096 2.155357 3.422078 5.844496 5.223214 6.063352 2.643425 4.568312 4.811166 4.050012 8.459218 6.963507 2.561541 4.481343 4.918311 1.794618 0.000000 6.217131 5.181554 6.957585 9.112113 3.468642 3.929866 2.132886 3.337466 5.356030 1.106624 2.166191 4.611466 4.002484 4.547970 6.150545 5.776607 2.758106 4.853029 4.111924 7.475797 6.852932 8.086294 8.373538 5.239484 10.446946 4.241316 2.427199 2.564774 5.468139 6.013061 0.000000 6.182111 5.310742 7.332363 9.325058 2.930814 3.676016 2.180868 3.236699 4.788702 1.107986 2.185634 4.237998 2.764091 4.509633 5.856890 5.718119 2.921601 4.862238 4.212032 7.194479 6.990796 8.159401 8.261925 5.454815 10.611889 4.380570 3.093815 2.460276 4.590737 5.400600 1.763881 0.000000 7.596559 8.170032 7.126556 8.048373 2.152027 2.769932 2.651426 4.067738 3.615338 4.113323 4.590279 1.100591 3.438324 5.163333 4.579357 5.244265 5.991527 6.438234 6.775389 5.251052 6.307157 6.823669 6.387291 8.917804 8.926763 2.336131 2.394945 2.842145 4.380427 3.333680 4.681664 4.717966 0.000000 8.317083 8.639377 8.344631 9.355697 2.149801 3.483562 2.741329 4.687470 4.127778 4.119499 4.933691 1.101173 2.662396 5.943976 5.458711 6.222388 6.324701 7.111445 7.267829 6.206329 7.468011 8.039457 7.507360 9.248076 10.246675 3.596369 3.131144 2.400706 4.507304 3.759170 4.798914 4.301474 1.801097 0.000000 7.514453 8.370000 7.303469 7.943698 2.159164 2.735540 3.446613 4.218896 2.803806 4.683447 4.959043 1.098796 2.764965 5.168941 4.036949 5.064385 6.351068 6.486122 6.986925 4.564853 6.242965 6.599232 5.897247 9.233612 8.714105 2.807435 3.661644 3.651189 3.370870 2.136195 5.538957 5.005993 1.798570 1.797574 0.000000 5.684507 5.736778 6.810473 8.321366 2.154083 2.701937 2.846341 2.801557 3.087115 2.688726 2.775165 3.434026 1.098462 3.868133 4.385642 4.677869 3.774950 4.560180 4.529855 5.596562 6.085343 7.012553 6.820158 6.347732 9.453458 3.742950 3.784261 3.305780 2.566571 3.597264 3.773933 2.359873 4.275097 3.711254 3.705079 0.000000 6.745468 7.289532 7.421809 8.430509 2.151442 2.885607 3.462236 3.766186 2.728249 4.009619 4.203590 2.630889 1.098817 4.730659 4.236381 5.042932 5.386136 5.736633 6.025137 5.118978 6.428575 7.039814 6.497970 8.042703 9.358413 3.739594 4.256708 3.700833 2.377566 2.643649 5.073221 3.841127 3.677428 2.854883 2.456778 1.796441 0.000000 7.382649 7.307912 8.216437 9.600949 2.146426 3.497333 2.649617 4.078070 4.044859 3.122357 3.926525 2.783528 1.101426 5.351241 5.515785 6.034403 5.078215 6.182947 6.070403 6.570949 7.436492 8.255455 7.897226 7.761678 10.655498 4.256053 3.675217 2.467387 3.805500 4.127658 4.026749 2.690565 3.737140 2.508590 3.239762 1.806638 1.798472 0.000000 4.594049 2.806527 6.136876 8.583653 4.942031 4.766076 4.201609 3.438526 5.812364 2.729010 2.180287 6.393847 5.078648 3.959451 6.242122 5.437450 1.094482 3.461834 2.175770 7.633176 6.330446 7.725622 8.302151 2.662924 10.018468 5.328563 4.535319 4.895999 5.619854 6.768396 2.618970 2.901673 6.606441 6.791026 7.063449 4.298878 6.005302 5.402108 0.000000 6.161832 8.209398 5.295557 4.670251 5.094308 4.044180 6.422540 4.958677 2.775865 7.061884 6.335982 5.025423 5.539272 4.669709 2.170776 3.462613 7.291878 5.882356 7.090622 1.095205 3.920266 3.418417 2.176374 9.526461 5.032565 4.010461 6.372312 7.168882 3.372540 2.418305 7.963660 7.553192 5.182036 5.990209 4.234246 5.777790 4.960140 6.532090 8.338946 0.000000 6.178662 8.615118 4.595181 2.815427 7.094061 5.748950 8.193577 6.236907 4.737225 8.644839 7.635596 7.168620 7.700924 5.442294 3.439382 3.962172 8.302754 6.355164 7.745732 2.182409 3.465724 2.180276 1.093281 10.046277 2.664899 5.513812 7.938028 9.081067 5.307627 4.742321 9.408712 9.280617 7.092126 8.213251 6.527346 7.755569 7.270937 8.748197 9.394543 2.504508 0.000000 0.995772 2.069612 3.368945 5.541461 6.894557 5.715184 7.034909 4.387545 5.823017 6.108294 4.616923 8.207368 7.084360 3.249834 5.204298 3.924534 3.815243 1.948455 2.419371 6.167803 3.941304 5.155084 6.147907 3.458967 6.906836 6.171153 7.106628 8.067972 5.605967 6.903108 6.480232 6.497454 8.371738 9.038821 8.355020 6.241684 7.460041 7.953571 4.523686 7.154272 7.113412 0.000000 3.406813 5.538999 0.996538 2.045139 7.368873 5.828466 7.750352 5.223469 5.726193 7.537152 6.166831 8.124975 8.142695 3.948163 4.380355 3.253274 6.127845 3.963075 5.155216 4.595134 1.945107 2.403858 3.802312 6.887325 3.435591 5.631413 7.348820 8.843149 6.154195 6.492859 7.919379 8.326845 7.899122 9.185978 8.063865 7.760577 8.289574 9.155834 7.079012 5.667433 4.508697 3.980796 0.000000 4.631943 2.127222 6.279718 8.878165 7.219095 6.720592 6.508605 5.231360 7.622936 5.121862 4.313863 8.648071 7.439467 5.145080 7.642574 6.496149 2.942032 4.079988 2.778019 8.932427 6.944638 8.365440 9.264424 1.105716 10.341024 7.138761 6.616482 7.259186 7.450672 8.673411 4.821113 5.374140 8.734456 9.151082 9.262311 6.595769 8.284204 7.850353 2.476333 9.812357 10.334490 4.082998 7.037678 0.000000 4.618585 2.127835 6.826682 9.286018 7.044815 6.676710 6.545509 5.224113 7.366128 5.066913 4.287955 8.556081 6.888921 5.193074 7.565727 6.583317 2.932589 4.108581 2.790827 8.884466 7.237731 8.622275 9.362598 1.105872 10.715759 7.346280 6.935953 7.229781 6.937995 8.406641 5.040278 4.974920 8.868148 8.981167 9.078650 5.903595 7.658594 7.264426 2.453200 9.674029 10.430837 4.079960 7.640362 1.815720 0.000000 4.464218 2.053432 6.548254 9.008036 8.282143 7.644046 7.820181 6.119398 8.255503 6.421535 5.418976 9.763534 8.300851 5.717442 8.134918 6.941985 4.010882 4.400647 3.336852 9.344236 7.255919 8.606431 9.559648 1.098664 10.421921 8.178380 8.025241 8.615026 7.920168 9.346294 6.329005 6.532919 9.957430 10.315369 10.237197 7.333447 9.011097 8.799367 3.758338 10.253715 10.588784 3.643972 7.196564 1.804601 1.804335 0.000000 6.595197 9.020840 4.457703 2.053354 9.760982 8.228375 10.479125 8.139753 7.634356 10.602051 9.336184 10.107284 10.519061 6.955313 6.117921 5.719473 9.539921 7.278721 8.612113 5.414400 4.401912 3.338363 4.009991 10.417769 1.098878 7.885880 10.033470 11.503927 8.149557 7.995818 11.115041 11.375056 9.837289 11.206069 9.721145 10.338326 10.345771 11.586876 10.556833 6.123889 3.760084 7.216464 3.626265 10.644307 11.119663 10.654299 0.000000 6.340663 8.927615 4.628029 2.126652 9.060227 7.576052 9.998651 7.651285 6.689369 10.182961 8.948047 9.363077 9.636267 6.512045 5.220996 5.142729 9.277570 6.983284 8.400006 4.305858 4.077668 2.772107 2.933817 10.384603 1.105652 7.382903 9.703035 10.985718 7.097901 6.945206 10.850994 10.842045 9.253252 10.436778 8.826431 9.483139 9.306614 10.722811 10.345783 4.866421 2.476356 7.085815 4.070219 10.735780 10.935373 10.693595 1.804969 0.000000 6.853131 9.274228 4.603603 2.127943 8.766440 7.317541 9.594086 7.546866 6.662298 9.956342 8.849369 8.885611 9.595482 6.576952 5.222513 5.188356 9.316665 7.239282 8.603856 4.282663 4.103549 2.790331 2.928602 10.686783 1.105917 6.866058 9.122165 10.547297 7.322841 6.822119 10.529462 10.745048 8.575580 9.970024 8.418642 9.587939 9.340904 10.635155 10.372113 4.815678 2.449495 7.642816 4.045875 10.859923 11.288679 11.095722 1.804961 1.814272 0.000000 C20H24NO4(1+) 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 0 318.2182999999998 AuxInfo=1/0/N:12,13,25,24,20,23,10,7,9,17,15,11,6,22,19,8,16,14,21,18,5,3,1,4,2/E:(1,2)/CRV:5.3,6.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.4/rA:49OOOON4CCC3CCC3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s8s10;s5;s5;s8;s9;s14s15;s11;s1s14;s2s17s18;s15;s3s16;s4s21;s20s22;s2;s4;s6;s7;s7;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s17;s20;s23;s1;s3;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2788390 0.1808853 0.1171850 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= 19701 NPrTT= 100278 LenC2= 17022 LenP2D= 53029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 289 289 289 289 289 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1130.13316173755 -1130.20161531376 -0.068453576213 -1130.44316040187 -0.241545088105 -1130.47158297634 -0.028422574479 -1130.47997389861 -0.008390922263 -1130.48293114159 -0.002957242982 -1130.48305403715 -0.000122895565 -1130.48307475755 -0.000020720393 -1130.48342861427 -0.000353856720 -1130.48342814354 0.000000470724 -1130.48342937304 -0.000001229492 -1130.48342969698 -0.000000323945 -1130.48342974777 -0.000000050787 -1130.48342974951 -0.000000001741 -1130.48342974988 -0.000000000370 -1130.48342974986 0.000000000015 -1130.48342974993 -0.000000000067 -1130.48342975 17 1.124996329596e+03 -7.206126284160e+03 2.655102321103e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073104. IVT= 289728 IEndB= 289728 NGot= 4160749568 MDV= 3168041765 LenX= 3168041765 LenY= 3167952520 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= 44551 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 4160748776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005797771. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 6.51D+02 1.48D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.71D+02 2.00D+00. 147 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 6.69D-01 6.22D-02. 147 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 2.49D-04 1.07D-03. 88 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 3.03D-08 1.04D-05. 7 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 4.11D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.57D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 686 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.110 12.106 278.584 -3.931 -8.477 141.853 565.398 9.974 535.681 -10.421 -29.413 255.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4925.800S Wed Jun 7 05:40:21 2017 -18.89828 -18.88562 -18.87286 -18.86587 -14.26256 -10.09248 -10.09043 -10.08548 -10.08047 -10.06516 -10.06227 -10.05327 -10.05083 -10.04284 -10.03753 -10.03143 -10.02856 -10.02734 -10.02659 -10.01934 -10.00954 -10.00899 -10.00828 -9.99572 -9.99308 -1.08130 -1.06958 -1.06555 -1.05065 -1.03961 -0.90867 -0.88108 -0.85323 -0.84294 -0.81932 -0.80480 -0.79018 -0.78515 -0.75959 -0.74841 -0.73863 -0.71783 -0.70321 -0.67618 -0.67202 -0.64509 -0.62967 -0.61970 -0.61199 -0.60565 -0.59455 -0.58281 -0.57140 -0.56432 -0.55485 -0.54787 -0.54624 -0.52991 -0.51991 -0.51503 -0.50872 -0.50630 -0.50031 -0.49745 -0.49735 -0.49531 -0.49241 -0.48297 -0.47920 -0.47466 -0.47107 -0.46475 -0.46007 -0.45321 -0.44527 -0.44216 -0.43683 -0.42050 -0.41871 -0.39558 -0.38930 -0.38674 -0.38188 -0.37909 -0.37710 -0.36514 -0.36161 -0.32337 -0.29001 -0.27633 -0.26669 -0.15570 -0.13345 -0.11376 -0.10760 -0.09929 -0.07178 -0.06733 -0.06620 -0.06152 -0.05779 -0.05513 -0.03745 -0.03258 -0.01947 -0.01029 -0.00926 -0.00102 0.00056 0.00529 0.00700 0.01033 0.01509 0.01929 0.02080 0.02279 0.02837 0.03462 0.04046 0.04452 0.05058 0.06136 0.06564 0.06830 0.06922 0.07769 0.08191 0.08411 0.08930 0.09292 0.09383 0.09982 0.10380 0.11256 0.11647 0.12556 0.12940 0.13413 0.14284 0.14574 0.15153 0.15349 0.15821 0.16056 0.16494 0.17259 0.17653 0.17972 0.19051 0.19250 0.20065 0.20384 0.20517 0.21115 0.21378 0.21675 0.22118 0.22402 0.22767 0.23222 0.24608 0.24883 0.25513 0.26345 0.26464 0.27010 0.28171 0.28367 0.29365 0.29657 0.30125 0.30973 0.31676 0.32215 0.32830 0.32963 0.33210 0.33813 0.34446 0.35901 0.36174 0.36650 0.37331 0.37788 0.38091 0.39942 0.40781 0.41240 0.42135 0.43208 0.44101 0.45167 0.46666 0.47415 0.48306 0.48965 0.49877 0.50045 0.51881 0.52295 0.53806 0.55400 0.56242 0.57563 0.60162 0.61481 0.62378 0.64000 0.65098 0.66327 0.66866 0.69052 0.69692 0.70951 0.71702 0.72428 0.72797 0.74792 0.75147 0.76913 0.77632 0.78084 0.79871 0.80666 0.82934 0.83619 0.84668 0.85379 0.86206 0.88429 0.89102 0.89317 0.90466 0.92541 0.93066 0.94375 0.95137 0.96012 0.96648 0.97067 0.97994 0.98563 1.00074 1.00166 1.01209 1.01810 1.02270 1.03078 1.03980 1.04738 1.06117 1.06482 1.08529 1.09527 1.10833 1.12065 1.14577 1.15346 1.17840 1.17991 1.20190 1.21147 1.22735 1.27717 1.28925 1.31282 1.33453 1.39208 1.51743 1.65183 1.69729 1.70471 1.72673 22.18042 22.35717 22.37934 22.42179 22.43071 22.43330 22.44338 22.46810 22.49263 22.49983 22.52697 22.55443 22.56302 22.56738 22.61404 22.63554 22.64514 22.66891 22.71669 22.73240 31.33955 41.43947 41.45860 41.46513 41.47461 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 O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.388157 -0.315727 -0.407160 -0.325923 -0.110746 -0.184606 -0.413311 0.053232 -0.675425 -0.571537 0.393620 -0.566568 -0.611180 0.131188 0.458285 0.087646 -0.568466 -0.017607 0.222578 -0.518132 0.041363 0.206346 -0.344136 -0.517177 -0.519313 0.282205 0.286261 0.266522 0.253287 0.228032 0.266392 0.250026 0.267499 0.262162 0.263959 0.299245 0.276363 0.260551 0.259559 0.243864 0.255405 0.394932 0.394793 0.234556 0.230715 0.261297 0.256190 0.235757 0.231339 1.00000 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 O O O O N C C C C C C C C C C C C C C C C C C C C 0.006774 -0.315727 -0.012367 -0.325923 -0.110746 0.097599 0.139472 0.053232 -0.194105 -0.055118 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