Gaussian 09 GINC-KIMIK2031 CBGUSER 000029266 EM64L-G09RevD.01 3-May-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 286.2194999999998 1 1 AuxInfo=1/0/N:22,23,20,21,18,19,14,15,12,13,7,6,17,16,5,10,11,8,9,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,21.4/rA:47OON4CCCCC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s1;s3s16;s12;s13;s14s18;s15s19;s3;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19366.inp" -scrdir="/scratch/" chk=000029266.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 000029266 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 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 4 16 3 47 17 22 23 6 8 9 7 10 11 24 7 25 26 27 28 10 12 11 13 14 15 18 29 19 30 20 31 21 32 17 33 34 35 36 20 37 21 38 39 40 41 42 43 44 45 46 1.4144 1.4237 1.4493 0.9708 1.4847 1.5203 1.5191 1.5575 1.5325 1.5313 1.5518 1.5249 1.525 1.0943 1.5587 1.0979 1.0959 1.0975 1.0973 1.4216 1.389 1.4214 1.389 1.3881 1.388 1.3971 1.0839 1.3972 1.0849 1.3954 1.085 1.3955 1.0849 1.516 1.0801 1.0924 1.0966 1.0966 1.4024 1.0869 1.4025 1.0869 1.0867 1.0867 1.0928 1.0946 1.0939 1.0938 1.0936 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 2 2 2 17 17 22 1 1 1 6 6 8 7 7 7 10 10 11 4 4 4 7 7 25 5 5 5 6 6 27 4 4 10 4 4 11 5 5 8 5 5 9 8 8 18 9 9 19 10 10 20 11 11 21 1 1 1 17 17 33 3 3 3 16 16 35 12 12 20 13 13 21 14 14 18 15 15 19 3 3 3 41 41 42 3 3 3 44 44 45 1 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 47 17 22 23 22 23 23 6 8 9 8 9 9 10 11 24 11 24 24 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 8 14 14 9 15 15 18 29 29 19 30 30 20 31 31 21 32 32 17 33 34 33 34 34 16 35 36 35 36 36 20 37 37 21 38 38 18 39 39 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 111.7982 103.3334 109.2021 107.2798 106.0762 112.3822 111.7781 109.8246 110.4093 113.9539 112.7373 105.8454 105.6431 107.697 105.9098 105.8742 112.0487 107.6464 112.4526 112.4487 110.437 110.8487 113.0179 110.1031 106.0612 106.1852 110.0389 110.4213 110.4745 109.6044 109.2952 106.9489 112.9837 126.8656 120.1468 113.0374 126.7817 120.1792 113.7568 125.3599 120.8804 113.7266 125.3994 120.8725 118.8118 123.7671 116.9271 118.7855 121.3995 119.815 118.595 121.1058 120.2989 118.5886 121.1046 120.3068 109.5586 117.7687 105.6854 112.8687 104.1257 105.5718 109.2764 108.9868 108.249 111.8888 110.3478 108.0092 120.8446 119.6733 119.455 120.8472 119.6357 119.5171 120.7206 119.7163 119.5605 120.7269 119.7161 119.557 110.5742 108.0521 108.2619 108.7674 111.0357 110.103 108.2259 108.2374 108.5255 110.7241 110.2103 110.8302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 16 16 16 4 4 4 47 47 47 2 2 2 22 22 22 23 23 23 2 2 2 17 17 17 23 23 23 2 2 2 17 17 17 22 22 22 1 1 1 8 8 8 9 9 9 1 1 6 6 9 9 1 1 6 6 8 8 10 10 10 11 11 11 24 24 24 7 7 11 11 24 24 7 7 10 10 24 24 4 4 4 25 25 25 26 26 26 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 8 8 5 5 9 9 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 1 1 1 33 33 33 34 34 34 12 12 37 37 13 13 38 38 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 16 16 16 3 3 3 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 6 8 9 17 33 34 17 22 23 16 35 36 16 35 36 16 35 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 7 25 26 7 25 26 7 25 26 10 12 10 12 10 12 11 13 11 13 11 13 6 27 28 6 27 28 6 27 28 8 14 8 14 8 14 9 15 9 15 9 15 5 27 28 5 27 28 5 27 28 5 14 5 14 18 29 18 29 5 15 5 15 19 30 19 30 20 31 20 31 21 32 21 32 20 37 20 37 21 38 21 38 18 39 18 39 19 40 19 40 3 35 36 3 35 36 3 35 36 14 39 14 39 15 40 15 40 58.9483 -60.0047 176.8448 179.6039 48.8236 -68.7559 -90.099 31.9482 149.2886 57.6739 -179.7782 -62.5378 -61.2461 61.3018 178.5422 174.7333 -62.7188 54.5216 -52.905 66.0274 -174.7485 67.1357 -173.9319 -54.7078 -167.7662 -48.8338 70.3903 61.7329 -178.2164 -57.8663 -57.1965 62.8542 -176.7957 177.359 -62.5904 57.7598 179.3293 57.0254 -62.0441 -56.897 -179.2009 61.7296 57.1585 -65.1455 175.785 -179.7914 -0.5209 58.6912 -122.0384 -53.939 125.3314 -179.5546 0.9304 -58.8908 121.5942 53.8758 -125.6392 57.1341 -63.9901 177.9067 -56.9936 -178.1178 63.779 -179.9155 58.9603 -59.1429 -59.3559 121.27 53.5451 -125.8289 177.9499 -1.4242 59.302 -121.1335 -53.623 125.9415 -178.0301 1.5345 -0.1251 121.4872 -121.6041 122.6155 -115.7722 1.1365 -122.9119 -1.2996 115.6091 0.17 179.5752 -179.1551 0.2501 -179.571 -7.8935 -0.3477 171.3298 -0.0492 -179.6356 179.5015 -0.085 179.6483 -0.3411 0.1646 -179.8248 179.351 -0.4675 0.0185 -179.8 -179.582 0.3525 -0.0465 179.888 0.1869 178.2835 -172.0568 6.0398 -0.1167 179.9498 179.8729 -0.0606 -0.1819 -179.5913 179.6381 0.2287 0.0955 -179.986 -179.8395 0.079 -178.4364 60.7688 -59.5204 -45.0863 -165.8811 73.8297 68.9035 -51.8913 -172.1805 0.081 179.4913 -178.0197 1.3906 -0.0144 -179.9331 179.9191 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15401 LenP2D= 48691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.91D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00161 0.00265 0.00399 0.00426 0.00870 0.01110 0.01159 0.01344 0.01395 0.01524 0.01763 0.01897 0.02016 0.02086 0.02088 0.02110 0.02113 0.02117 0.02123 0.02180 0.02189 0.02198 0.02200 0.02226 0.02269 0.03554 0.03967 0.04324 0.04553 0.04811 0.04888 0.05112 0.05225 0.05304 0.05594 0.05850 0.05883 0.05907 0.05985 0.06087 0.06478 0.07358 0.07597 0.07659 0.07728 0.07887 0.08184 0.08399 0.09102 0.09548 0.11304 0.11529 0.11754 0.12491 0.13633 0.14742 0.15008 0.15693 0.15830 0.15967 0.15977 0.15986 0.15997 0.16000 0.16000 0.16004 0.16022 0.16052 0.16190 0.16380 0.17004 0.17137 0.18046 0.19404 0.20280 0.21839 0.21999 0.22421 0.22692 0.23055 0.24445 0.24568 0.25033 0.25392 0.25902 0.27385 0.28025 0.28131 0.28580 0.29047 0.29593 0.30259 0.31720 0.32715 0.33636 0.33943 0.33966 0.33992 0.34111 0.34222 0.34292 0.34319 0.34335 0.34370 0.34413 0.34440 0.34509 0.34929 0.35081 0.35176 0.35191 0.35202 0.35320 0.35404 0.35435 0.35497 0.35649 0.35827 0.37970 0.38657 0.40633 0.42520 0.42608 0.43178 0.43470 0.43845 0.45883 0.46085 0.46936 0.47019 0.47290 0.47707 0.51457 0.58920 RFO step: Lambda=-2.32557714D-07. 1 2 0.00139532 0.00000087 0.00000064 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 D1 D2 D3 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-0.00014 -0.00006 -0.00010 -0.00016 -0.00008 -0.00006 0.00013 -0.00008 0.00010 0.00005 0.00023 -0.00013 -0.00005 -0.00012 -0.00004 -0.00022 -0.00014 0.00014 0.00016 0.00020 0.00012 0.00014 0.00019 0.00016 0.00017 0.00022 0.00020 0.00004 0.00025 0.00009 -0.00001 -0.00026 -0.00006 -0.00031 0.00012 0.00005 0.00005 -0.00003 -0.00011 -0.00006 -0.00002 0.00002 -0.00026 -0.00034 -0.00007 -0.00015 -0.00002 -0.00003 0.00007 0.00006 0.00000 -0.00008 0.00030 0.00022 0.00003 0.00010 -0.00001 0.00005 0.00001 0.00008 0.00009 0.00016 -0.00006 -0.00010 -0.00005 -0.00009 0.00111 0.00114 0.00095 0.00115 0.00118 0.00099 0.00141 0.00144 0.00125 0.00002 -0.00004 0.00010 0.00003 0.00001 0.00005 -0.00006 -0.00002 2.80302 2.75663 2.83373 1.92117 2.91121 2.87559 2.87485 2.98088 2.89296 2.88420 2.97366 2.88440 2.89517 2.08247 2.95441 2.08648 2.08912 2.08587 2.08436 2.68404 2.66795 2.68908 2.65555 2.66305 2.65920 2.68256 2.07687 2.67832 2.06656 2.67942 2.07057 2.67853 2.07074 2.91830 2.10167 2.09086 2.08440 2.08367 2.67174 2.07062 2.67218 2.06951 2.06867 2.06944 2.07584 2.07666 2.08251 2.07594 2.08069 2.07681 1.99052 1.89534 1.94321 1.87942 1.79065 1.97391 1.93081 1.93682 1.96474 1.95570 1.92648 1.89199 1.85448 1.86498 1.86930 1.84866 1.93605 1.87681 1.96395 1.96270 1.91565 1.88092 1.92579 1.94029 1.91239 1.88853 1.90617 1.91197 1.90142 1.93299 1.92839 1.88252 1.96874 2.20864 2.10218 1.95339 2.21286 2.11679 1.97399 2.21809 2.08886 1.98865 2.20503 2.08902 2.08684 2.07972 2.09959 2.07220 2.09930 2.11169 2.09301 2.09663 2.09315 2.08451 2.10054 2.09813 1.84844 1.92948 1.93200 1.93393 1.94246 1.87838 1.97754 1.84872 1.86195 1.96246 1.90510 1.90408 2.09188 2.09845 2.09211 2.10159 2.09133 2.09026 2.09901 2.09184 2.09112 2.10222 2.09017 2.09079 1.90903 1.88152 1.89972 1.91414 1.92705 1.93164 1.89173 1.89725 1.88439 1.93736 1.91795 1.93376 0.86956 -1.26843 2.93847 2.58122 0.48532 -1.59443 -0.56036 1.61278 -2.62594 1.15692 -2.96696 -0.93984 -0.96203 1.19728 -3.05879 3.13620 -0.98768 1.03944 -1.11988 0.96044 3.05649 1.03466 3.11498 -1.07215 -3.06682 -0.98650 1.10956 1.14132 -3.03437 -0.93551 -0.93298 1.17451 -3.00982 -3.13877 -1.03127 1.06759 3.12403 1.00864 -1.04994 -0.98571 -3.10110 1.12351 1.01338 -1.10201 3.12259 -3.13365 -0.08388 0.97072 -2.26269 -1.02146 2.02830 3.09206 -0.06760 -1.05604 2.06749 0.96140 -2.19826 0.99364 -1.12628 3.10138 -1.00570 -3.12562 1.10205 -3.14020 1.02307 -1.03245 -1.08503 2.12936 0.89531 -2.17348 3.06615 -0.00264 1.04044 -2.06718 -0.95374 2.22183 -3.12534 0.05023 0.00999 2.11712 -2.08122 2.08926 -2.08679 -0.00194 -2.10729 -0.00016 2.08469 0.07517 -3.13327 -2.98087 0.09388 -3.12771 -0.18271 -0.08433 2.86067 0.01398 3.12407 -3.11068 -0.00059 -3.12817 0.01258 -0.00619 3.13457 3.03612 -0.07560 -0.02838 -3.14011 3.11335 -0.03234 0.00750 -3.13819 0.00970 3.10959 -2.93303 0.16687 0.00606 -3.13498 -3.13469 0.00745 -0.04584 -3.13439 3.06594 -0.02261 -0.00763 3.13257 3.13805 -0.00494 -2.50195 1.68555 -0.42993 -0.40896 -2.50465 1.66305 1.68049 -0.41519 -2.53067 0.05528 -3.13933 -3.04476 0.04381 0.00079 -3.13940 -3.14135 0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000020 0.007074 0.001395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.555242e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 4 16 3 47 17 22 23 6 8 9 7 10 11 24 7 25 26 27 28 10 12 11 13 14 15 18 29 19 30 20 31 21 32 17 33 34 35 36 20 37 21 38 39 40 41 42 43 44 45 46 1.4832 1.4585 1.4994 1.0166 1.5405 1.5218 1.5213 1.5774 1.5309 1.5262 1.5736 1.5264 1.5321 1.102 1.5635 1.1041 1.1055 1.1038 1.103 1.4204 1.4118 1.423 1.4053 1.4092 1.4072 1.4196 1.0991 1.4173 1.0936 1.4179 1.0957 1.4174 1.0958 1.5442 1.1123 1.1065 1.103 1.1027 1.4138 1.0957 1.4141 1.0951 1.0947 1.0951 1.0985 1.099 1.102 1.0985 1.101 1.099 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 2 2 2 17 17 22 1 1 1 6 6 8 7 7 7 10 10 11 4 4 4 7 7 25 5 5 5 6 6 27 4 4 10 4 4 11 5 5 8 5 5 9 8 8 18 9 9 19 10 10 20 11 11 21 1 1 1 17 17 33 3 3 3 16 16 35 12 12 20 13 13 21 14 14 18 15 15 19 3 3 3 41 41 42 3 3 3 44 44 45 1 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 47 17 22 23 22 23 23 6 8 9 8 9 9 10 11 24 11 24 24 7 25 26 25 26 26 6 27 28 27 28 28 10 12 12 11 13 13 8 14 14 9 15 15 18 29 29 19 30 30 20 31 31 21 32 32 17 33 34 33 34 34 16 35 36 35 36 36 20 37 37 21 38 38 18 39 39 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 114.0591 108.5477 111.338 107.6767 102.5924 113.1056 110.6275 110.9707 112.5748 112.0624 110.3665 108.4016 106.2515 106.8596 107.1034 105.9218 110.933 107.5324 112.5247 112.4505 109.7628 107.7671 110.3413 111.171 109.566 108.206 109.2098 109.551 108.9498 110.7509 110.4872 107.8599 112.7957 126.5519 120.445 111.9228 126.7861 121.2828 113.1059 127.0802 119.6863 113.9412 126.3374 119.6935 119.5651 119.1724 120.2894 118.7285 120.2842 120.9873 119.9203 120.126 119.9315 119.4335 120.3507 120.2154 105.9056 110.5468 110.7119 110.8129 111.2918 107.6093 113.3021 105.9299 106.6843 112.4345 109.1661 109.0841 119.8593 120.2306 119.8672 120.4123 119.824 119.7637 120.2615 119.8556 119.8135 120.447 119.76 119.7929 109.3711 107.7985 108.8509 109.6639 110.4207 110.6819 108.4053 108.69 107.9615 111.0093 109.8911 110.7924 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 16 16 16 4 4 4 47 47 47 2 2 2 22 22 22 23 23 23 2 2 2 17 17 17 23 23 23 2 2 2 17 17 17 22 22 22 1 1 1 8 8 8 9 9 9 1 1 6 6 9 9 1 1 6 6 8 8 10 10 10 11 11 11 24 24 24 7 7 11 11 24 24 7 7 10 10 24 24 4 4 4 25 25 25 26 26 26 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 5 5 8 8 5 5 9 9 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 1 1 1 33 33 33 34 34 34 12 12 37 37 13 13 38 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 4 4 4 16 16 16 3 3 3 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 6 8 9 17 33 34 17 22 23 16 35 36 16 35 36 16 35 36 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 7 25 26 7 25 26 7 25 26 10 12 10 12 10 12 11 13 11 13 11 13 6 27 28 6 27 28 6 27 28 8 14 8 14 8 14 9 15 9 15 9 15 5 27 28 5 27 28 5 27 28 5 14 5 14 18 29 18 29 5 15 5 15 19 30 19 30 20 31 20 31 21 32 21 32 20 37 20 37 21 38 21 38 18 39 18 39 19 40 19 40 3 35 36 3 35 36 3 35 36 14 39 14 39 15 40 15 49.8162 -72.6891 168.3464 147.9388 27.848 -91.3036 -32.206 92.3132 -150.5526 66.2901 -169.9957 -53.8599 -55.1155 68.5986 -175.2656 179.6896 -56.5963 59.5396 -64.0727 55.1034 175.207 59.3751 178.5513 -61.3452 -175.6155 -56.4394 63.6642 65.4627 -173.7769 -53.5379 -53.3838 67.3766 -172.3844 -179.7773 -59.0168 61.2221 178.9822 57.777 -60.1727 -56.4753 -177.6805 64.3698 58.0664 -63.1388 178.9115 -179.5283 -4.7869 55.6254 -129.6332 -58.5167 116.2247 177.1723 -3.8674 -60.5011 118.4592 55.0884 -125.9513 56.9354 -64.5234 177.6995 -57.6177 -179.0766 63.1464 -179.9145 58.6267 -59.1504 -62.1647 121.996 51.3017 -124.5375 175.675 -0.1643 59.6201 -118.4378 -54.6382 127.3039 -179.0563 2.8858 0.5642 121.2929 -119.2566 119.699 -119.5723 -0.1218 -120.748 -0.0192 119.4312 4.2953 -179.5251 -170.8057 5.3739 -179.2042 -10.4534 -4.8286 163.9222 0.7942 178.9933 -178.2315 -0.0323 -179.2248 0.7246 -0.3534 179.596 173.9719 -4.312 -1.6225 -179.9064 178.3826 -1.8516 0.426 -179.8082 0.556 178.1711 -168.0672 9.548 0.3455 -179.6269 -179.6035 0.4241 -2.627 -179.5918 175.6602 -1.3046 -0.434 179.4884 179.7999 -0.2777 -143.4149 96.51 -24.6875 -23.4981 -143.5732 95.2294 96.2043 -23.8708 -145.0683 3.1661 -179.8678 -174.4578 2.5083 0.0451 -179.8772 -179.9824 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 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0.000000 4.754466 2.603656 2.139270 5.927881 8.229115 6.912147 8.205847 5.837307 6.936564 7.195563 8.104471 4.868652 7.066736 7.672821 9.231536 4.136656 2.680409 5.557932 8.339537 6.954821 9.330041 3.448114 1.098540 9.245131 7.271048 6.579379 8.509466 9.069531 3.862759 6.376169 8.763785 10.157046 4.409847 4.840922 2.926460 2.407019 5.225410 8.687975 7.628363 10.316691 4.270415 3.693671 3.752368 0.000000 5.183136 3.332840 2.144798 6.482426 8.922931 7.150758 8.584128 6.683542 7.601879 8.058801 8.837758 5.961019 7.718514 8.692996 10.019463 4.225610 2.801889 6.804808 9.054337 8.131197 10.110825 2.726080 1.101041 9.979208 7.325291 6.673583 8.838988 9.356053 5.043203 6.938134 9.772610 10.975316 4.614167 4.534043 2.500797 3.153640 6.617105 9.378219 8.871143 11.125046 3.745134 3.014605 2.526196 1.812834 0.000000 5.704204 2.489837 2.133872 6.751445 8.911355 7.442329 8.701635 6.543876 7.989091 7.811752 9.058045 5.559724 8.339452 8.165832 10.306218 4.699586 3.454498 6.057160 9.685797 7.372873 10.583262 2.732237 1.099028 9.888523 7.863581 6.856736 8.793148 9.611563 4.761048 7.725820 9.219067 11.167373 4.680161 5.234364 3.702092 3.664422 5.657150 10.140754 7.942777 11.619242 3.706791 2.451706 3.137128 1.798943 1.810874 0.000000 3.341383 1.016589 2.061846 3.789999 5.549200 4.497530 5.489511 3.207936 5.135571 4.368617 5.929094 2.290528 5.901861 4.732807 7.249476 2.620570 2.515438 2.937902 7.228894 4.130917 7.813209 2.892115 3.204183 6.467391 5.233555 3.996964 5.546800 6.501987 1.927658 5.679322 5.785066 7.984370 2.005285 3.546897 3.574161 2.617073 3.026735 7.954856 4.894505 8.878097 2.784272 3.252540 3.851728 3.330547 4.102134 3.484835 0.000000 0.4329369 0.1782485 0.1509853 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= 270 270 271 271 271 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15485 LenP2D= 48977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.11D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -979.694261901050 -979.355789738900 0.338472162150 -979.787305140120 -0.431515401220 -978.024988963145 1.762316176975 -980.052407411643 -2.027418448498 -980.073938169543 -0.021530757900 -980.089582878676 -0.015644709133 -980.090160627544 -0.000577748868 -980.090399640250 -0.000239012707 -980.090409289725 -0.000009649475 -980.090412043789 -0.000002754063 -980.090362896712 0.000049147077 -980.090363112833 -0.000000216121 -980.090363505833 -0.000000393000 -980.090363582411 -0.000000076578 -980.090363613623 -0.000000031212 -980.090363614554 -0.000000000931 -980.090363614622 -0.000000000068 -980.090363614610 0.000000000011 -980.090363615 19 9.764331665194e+02 -6.235199324107e+03 2.291603874443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.88038558e+00 -9.42119623e-01 -1.37846291e+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 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 0.018730955 -0.013047185 0.033347696 0.016869581 0.008445006 0.027284369 0.019544295 -0.014663186 -0.015536979 -0.028679465 0.016210159 -0.014879557 0.003554362 -0.002626212 0.007325167 -0.008080316 0.003584968 -0.015790912 0.001136297 -0.003545601 -0.007634917 -0.011274965 -0.007396121 -0.006993249 0.004208468 0.009917876 -0.004265334 -0.002006722 -0.015655094 -0.007040523 0.014119259 0.011769133 -0.004664066 0.001496119 0.002780454 0.011948579 0.009837028 -0.004711390 0.002706405 -0.003997315 0.002649580 -0.002763942 -0.004235461 0.002464282 -0.002833116 0.012360384 -0.029237382 -0.031779441 -0.019400525 -0.006095864 0.021385019 0.000618415 0.012586869 0.005059542 -0.008162290 -0.007695019 0.004760754 0.005600249 0.012924063 0.005506873 -0.007906544 -0.010125164 0.006295562 0.008937444 -0.004231659 -0.002474080 -0.000879131 0.003167827 0.002053694 -0.003679457 0.002221792 -0.002186395 -0.001050084 -0.006392981 0.003020026 0.006809339 0.003895693 0.002320995 -0.000337150 0.004747428 -0.001847512 -0.004645028 -0.001925150 -0.001412541 0.004310123 -0.005896221 0.002216723 0.006251233 -0.001728981 0.001672440 -0.006158489 0.002180392 -0.002435829 -0.005031208 0.004079867 -0.002884224 -0.005594090 0.013210788 0.010532997 0.000012176 0.001911207 -0.014701003 0.000070832 -0.003812230 -0.002502846 0.002271419 0.000787251 0.004965375 0.003385562 0.003256582 0.003703446 -0.000992423 -0.004577581 0.003384679 -0.000639868 0.005692848 0.001670636 -0.005269427 -0.002334577 0.001622018 -0.005559466 -0.000058655 -0.002270208 0.004260926 0.000409904 -0.000271027 -0.001449683 -0.002836284 -0.003802705 -0.000419250 0.000319299 0.003481841 -0.000128924 -0.004598500 -0.000779877 0.002534744 0.001994306 -0.000537507 -0.011341928 0.021983464 -0.013977045 0.033347696 0.009432952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.124763882173 -980.124800108420 -0.000036226247 -980.124796748537 0.000003359883 -980.124800941945 -0.000004193408 -980.124801006661 -0.000000064716 -980.124801021713 -0.000000015052 -980.124801022667 -0.000000000954 -980.124801022780 -0.000000000113 -980.124801022777 0.000000000003 -980.124801023 9 9.751459377759e+02 -6.230705389157e+03 2.290043828194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 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 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13237 0.85930 0.93941 0.94795 0.94992 1.23393 1.22658 0.18099 0.40696 0.42439 1.13263 0.85906 0.97294 0.94782 1.12111 0.89564 1.32869 0.31123 0.25505 0.49561 1.15967 0.83060 0.85483 0.76876 1.01538 0.87068 1.02113 0.18980 0.15859 0.17407 1.17446 0.81357 0.73117 0.65511 0.78416 0.83796 0.89212 0.01605 0.09147 0.09028 1.17426 0.81391 0.71385 0.72724 0.90238 0.88558 0.85629 0.22800 0.18970 0.08001 1.17431 0.81414 0.72436 0.63694 0.89410 0.92527 0.83315 0.14457 0.22255 0.09132 1.17432 0.81418 0.72391 0.64248 0.87148 0.90334 0.87082 0.13359 0.17433 0.13118 1.17436 0.81372 0.75140 0.41344 0.88555 0.88416 0.82747 -0.00378 -0.05540 0.05190 1.17433 0.81374 0.75013 0.40470 0.87603 0.89734 0.83509 -0.13822 -0.03617 0.10210 1.17438 0.81377 0.75505 0.39500 0.86955 0.91682 0.80180 -0.09124 -0.12655 0.09801 1.17437 0.81381 0.75184 0.39627 0.92469 0.85641 0.81139 -0.16943 -0.03415 0.10378 1.17433 0.81398 0.74383 0.56555 0.87373 0.91859 0.84235 0.25487 0.07164 0.18782 1.17436 0.81402 0.74986 0.56579 0.93758 0.88085 0.80279 0.14628 0.16427 0.20139 1.17439 0.81400 0.75398 0.58079 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0.51445 0.24776 0.51339 0.23909 0.51425 0.24508 0.50852 0.21487 0.50348 0.20674 0.50414 0.23093 0.50511 0.21025 0.50464 0.23879 0.50318 0.20887 0.45639 0.15972 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 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 -0.301799 -0.319769 -0.043501 -0.086355 -0.571221 -0.460717 -0.439630 0.257180 0.320922 0.393400 0.371017 -0.446681 -0.437193 -0.447137 -0.455774 -0.278341 -0.414814 -0.248558 -0.225309 -0.227280 -0.225208 -0.535726 -0.518307 0.265182 0.259341 0.211556 0.238720 0.255754 0.269414 0.265962 0.261360 0.253302 0.187223 0.263177 0.285344 0.309044 0.245061 0.237791 0.247522 0.240673 0.276607 0.289780 0.264932 0.284640 0.256578 0.287950 0.383888 1.00000 5.75122876e+00 -7.10193068e-01 -8.43531442e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 14.6182 -1.8051 -2.1440 14.8844 -33.3720 -117.5273 -124.2319 -18.3231 0.1713 -1.6786 58.3384 -25.8169 -32.5215 -18.3231 0.1713 -1.6786 316.0444 35.3480 12.2165 -18.7684 -80.7945 6.4375 14.4446 -4.1868 33.8601 16.7286 -3894.0637 -2120.7427 -1038.3231 -443.7556 -79.6271 -178.7404 15.7956 -4.2390 -1.8077 -1332.4347 -1124.3083 -537.3483 -96.1441 -41.4699 -34.4481 0 -980.124801 7.601E-9 3.382E-5 43.3731775,-19.1942429,-24.1789346,-13.6227768,0.1273702,-1.2479873 C01 [X(C20H24N1O2)] 5.27476 -0.6239469 -0.7118521 @ -0.000104349 -0.000070748 0.000053377 -0.000138043 0.000063157 0.000009440 0.000090414 -0.000079484 -0.000007823 -0.000019380 -0.000002316 0.000010705 -0.000011679 -0.000010600 0.000012506 -0.000004806 0.000016657 -0.000036790 0.000039409 -0.000030753 0.000003595 -0.000012523 0.000014428 0.000005956 -0.000005440 -0.000011226 0.000005542 0.000007436 0.000013390 -0.000009189 -0.000024815 0.000007243 0.000001493 0.000013747 0.000028254 0.000026669 -0.000013603 -0.000013594 0.000005250 0.000004780 -0.000003359 0.000010684 0.000005421 -0.000016823 0.000002350 0.000097832 0.000133828 -0.000171350 0.000046234 -0.000026563 0.000045763 -0.000001856 -0.000018795 -0.000014339 0.000002875 0.000007789 -0.000014129 -0.000013002 -0.000020345 -0.000012371 0.000017706 0.000000167 -0.000012700 -0.000034198 0.000051384 0.000025628 0.000043748 0.000019297 -0.000035489 0.000007781 -0.000005200 -0.000012239 0.000005473 0.000004317 -0.000005060 -0.000005678 -0.000014365 0.000010352 -0.000001399 -0.000008745 0.000004125 0.000005639 -0.000000210 0.000005214 -0.000007939 0.000021846 -0.000037648 -0.000004574 0.000010864 -0.000007119 0.000008799 -0.000002983 -0.000006920 0.000005375 -0.000014519 -0.000005137 0.000014896 -0.000073672 0.000040020 -0.000011395 0.000005840 0.000044719 0.000004356 0.000021710 0.000006423 -0.000004425 0.000024870 -0.000031487 -0.000010991 -0.000000971 -0.000004110 0.000001472 0.000004288 -0.000003410 -0.000009712 -0.000009782 -0.000003249 0.000005929 -0.000000481 -0.000007179 0.000011776 -0.000024841 0.000010373 -0.000007051 -0.000019205 0.000002382 0.000009343 -0.000005063 0.000003441 -0.000018824 0.000006388 -0.000003319 0.000005109 -0.000007283 0.000031214 -0.000011549 -0.000008782 0.000012161 0.000021680 0.000044991 0.000051672 286.2194999999998 AuxInfo=1/0/N:22,23,20,21,18,19,14,15,12,13,7,6,17,16,5,10,11,8,9,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,21.4/rA:47OON4CCCCC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s1;s3s16;s12;s13;s14s18;s15s19;s3;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000029266 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 1 1 AuxInfo=1/0/N:22,23,20,21,18,19,14,15,12,13,7,6,17,16,5,10,11,8,9,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,21.4/rA:47OON4CCCCC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s1;s3s16;s12;s13;s14s18;s15s19;s3;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20796.inp" -scrdir="/scratch/" chk=000029266-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 000029266 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 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 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 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 (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| 0.000207 0.000061 0.085500 0.025265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.328664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1985.3908275130 278 648 278 83 83 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 47 47 47 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 0 286.2194999999998 AuxInfo=1/0/N:22,23,20,21,18,19,14,15,12,13,7,6,17,16,5,10,11,8,9,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,21.4/rA:47OON4CCCCC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s1;s3s16;s12;s13;s14s18;s15s19;s3;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.991145 0.000000 3.698015 1.499354 0.000000 1.483228 4.669130 4.743570 0.000000 4.096644 6.554113 7.000146 2.614638 0.000000 2.546454 5.368609 5.344990 1.577387 2.557263 0.000000 3.902377 6.446948 6.670089 2.569136 1.573563 1.563492 0.000000 2.499877 4.195551 4.752948 1.530890 2.459437 2.521182 2.935763 0.000000 2.470842 5.993298 6.048056 1.526240 2.478190 2.482950 2.906578 2.455266 0.000000 3.763607 5.380102 6.066833 2.458861 1.526373 2.897191 2.493725 1.420362 2.867088 0.000000 3.737221 6.874551 7.131363 2.444585 1.532061 2.883048 2.479112 2.816550 1.422978 2.466971 0.000000 2.940529 3.209279 4.065516 2.628920 3.782191 3.731872 4.291028 1.411817 3.578316 2.458224 4.084627 0.000000 2.897342 6.632904 6.486518 2.621623 3.802884 3.616052 4.195183 3.640770 1.405270 4.196072 2.465026 4.501812 0.000000 4.943755 5.698804 6.665117 3.781276 2.628612 4.210484 3.657423 2.446628 4.180683 1.409236 3.648615 2.835991 5.430635 0.000000 4.915005 8.176900 8.414486 3.767698 2.623427 4.173950 3.610360 4.137980 2.447229 3.658919 1.407204 5.302218 2.849837 4.608016 0.000000 1.458463 3.105198 2.576756 2.467973 4.905159 2.931251 4.402042 3.114427 3.789474 4.395095 4.903972 3.242470 4.333894 5.422607 6.185368 0.000000 2.397098 2.510388 1.540488 3.691992 6.192745 4.441329 5.878389 4.090358 4.837857 5.483511 6.062083 3.717864 5.101262 6.340623 7.267844 1.544197 0.000000 4.358943 3.730070 4.925947 3.901046 4.346945 4.831864 5.062654 2.446683 4.700092 2.833887 4.890326 1.419590 5.672593 2.455598 5.994889 4.550971 4.905950 0.000000 4.313279 7.977573 7.880451 3.883271 4.350326 4.710647 4.945443 4.733540 2.428640 4.983875 2.825558 5.626667 1.417329 6.108768 2.457677 5.748416 6.493264 6.643686 0.000000 5.180361 4.983499 6.165741 4.343612 3.897646 5.012207 4.796872 2.820138 4.946634 2.447401 4.721381 2.452087 6.073474 1.417910 5.712907 5.477749 6.092716 1.413844 6.865903 0.000000 5.140402 8.659256 8.737994 4.325652 3.893892 4.934139 4.710774 4.931748 2.808657 4.768860 2.439209 5.962257 2.457151 5.763236 1.417443 6.534989 7.446937 6.782228 1.414081 6.710149 0.000000 4.445177 2.439165 1.521781 5.351568 7.458991 5.524085 6.836620 5.460994 6.775104 6.643433 7.775186 4.992356 7.336369 7.258386 9.118348 3.042092 2.555161 5.799270 8.753494 6.871226 9.548285 0.000000 4.834882 2.357327 1.521302 6.006649 8.321374 6.765375 8.104559 5.982613 7.172357 7.327177 8.326509 5.113138 7.415195 7.839728 9.536463 3.911324 2.517675 5.834200 8.757405 7.177539 9.722658 2.507444 0.000000 5.197616 7.482212 8.019536 3.716283 1.102001 3.526679 2.220269 3.416829 3.432223 2.198399 2.202524 4.631380 4.651962 2.800226 2.789621 5.982428 7.271846 4.944683 4.947154 4.202053 4.194718 8.441430 9.344473 0.000000 2.759419 6.012137 5.730925 2.184072 3.306739 1.104130 2.215971 3.466449 2.709729 3.897895 3.266073 4.636708 3.503970 5.254147 4.353924 3.188395 4.661027 5.832496 4.537553 6.077646 4.889116 5.839107 7.097249 4.212117 0.000000 2.818579 4.812159 4.789682 2.218731 3.299353 1.105545 2.196467 2.803521 3.459071 3.291505 3.890475 3.744131 4.566749 4.411629 5.224556 2.623268 4.142650 4.769938 5.748046 5.028333 6.019526 4.735613 6.280674 4.199677 1.789996 0.000000 4.578036 6.493767 6.831922 3.324263 2.203858 2.210388 1.103807 3.353883 3.917473 2.761473 3.449914 4.552044 5.248369 3.609493 4.553718 4.791238 6.264829 5.117637 6.029247 4.710454 5.742124 6.828815 8.313518 2.546882 2.951732 2.324835 0.000000 4.553764 7.435778 7.533661 3.306858 2.195451 2.206427 1.103011 3.925977 3.280263 3.453343 2.720743 5.314660 4.365773 4.591101 3.515004 5.133490 6.632766 6.120916 4.897138 5.812270 4.544796 7.645497 8.960296 2.540537 2.348307 2.931198 1.783766 0.000000 2.618193 2.645356 3.331350 2.878814 4.604184 4.142741 4.994465 2.171151 3.823190 3.434094 4.636924 1.099072 4.460195 3.918630 5.809143 2.852378 2.915127 2.190219 5.667527 3.442675 6.244190 4.492126 4.215051 5.536124 4.878828 4.132389 5.354912 5.958313 0.000000 2.569750 6.280137 5.938540 2.884175 4.650303 3.953564 4.855256 4.003339 2.172721 4.845614 3.454573 4.638441 1.093595 6.075704 3.943378 3.941481 4.469586 5.915685 2.191069 6.540165 3.452855 6.837248 6.739051 5.586970 3.733386 4.752124 5.861490 5.084837 4.341169 0.000000 5.905669 6.745642 7.725695 4.635158 2.893239 4.862850 3.984050 3.442250 4.848474 2.176355 4.028135 3.931013 6.098791 1.095711 4.764248 6.414872 7.403118 3.445660 6.599033 2.182076 6.029031 8.248155 8.919079 2.625470 5.867008 5.108743 3.817850 4.769935 5.010222 6.856419 0.000000 5.879133 8.946479 9.285785 4.621388 2.883391 4.841184 3.952650 4.792649 3.444767 4.015584 2.177001 5.958289 3.945628 4.736013 1.095800 7.078340 8.215011 6.462713 3.450123 5.948602 2.184779 9.939696 10.447531 2.607506 5.085169 5.841676 4.740315 3.756490 6.591016 5.039168 4.636294 0.000000 2.122035 2.684632 2.623180 2.538582 4.574980 2.797702 4.067546 2.707967 4.040036 3.873103 4.908598 2.758058 4.873754 4.739853 6.279197 1.112293 2.200529 3.895368 6.255255 4.735708 6.848596 2.898870 4.107310 5.586929 3.373086 2.209740 4.230598 4.945835 2.650541 4.685092 5.718272 7.058306 0.000000 2.119671 3.931137 3.148005 2.998972 5.305537 2.959391 4.499286 3.914120 4.222781 5.049530 5.309111 4.256724 4.703742 6.164606 6.552658 1.106515 2.202231 5.546629 6.078807 6.364334 6.875871 3.156378 4.448580 6.358939 2.899569 2.555246 4.862952 5.063237 3.951091 4.283501 7.084994 7.435700 1.790600 0.000000 2.987248 3.420447 2.126632 4.404034 6.981806 5.034100 6.552184 5.040548 5.414641 6.422461 6.723098 4.780512 5.465888 7.364110 7.857638 2.213895 1.103049 5.997640 6.819948 7.176656 7.894390 2.820708 2.673917 8.077249 5.027848 4.765371 6.992332 7.189326 3.955057 4.678116 8.412783 8.851547 3.065571 2.404661 0.000000 2.390532 2.664351 2.136434 3.658932 6.119016 4.748003 6.080658 3.905962 4.591937 5.324942 5.836238 3.359093 4.721462 6.116474 6.951697 2.172205 1.102672 4.518885 6.049727 5.780894 7.036583 3.470591 2.710077 7.184629 5.036444 4.647097 6.563082 6.858698 2.370648 4.070185 7.198573 7.918092 2.767637 3.038978 1.796652 0.000000 5.024233 3.567032 4.907818 4.806834 5.437729 5.799121 6.131302 3.441771 5.622385 3.927991 5.909871 2.186824 6.469074 3.445278 6.972283 5.080555 5.127049 1.095737 7.448016 2.177746 7.669570 5.869226 5.575001 6.022222 6.767868 5.656834 6.159559 7.195957 2.530534 6.596785 4.345484 7.456804 4.456794 6.120341 6.204760 4.663229 0.000000 4.977235 8.625770 8.419818 4.790956 5.445011 5.649830 5.989784 5.687701 3.423289 6.034579 3.920666 6.465919 2.179929 7.135605 3.446952 6.397580 6.976885 7.503886 1.095148 7.815342 2.176357 9.345839 9.164916 6.029670 5.365964 6.659506 7.082042 5.892677 6.371566 2.525064 7.642850 4.350597 7.024839 6.690280 7.173069 6.479478 8.232593 0.000000 6.253924 5.648072 6.946906 5.437527 4.799059 6.056149 5.733181 3.914829 5.994271 3.437864 5.671974 3.443571 7.097698 2.180428 6.556038 6.492614 7.021755 2.176315 7.815028 1.094707 7.576162 7.628895 7.866395 4.926678 7.133210 6.025329 5.540390 6.722207 4.348605 7.580968 2.509687 6.673051 5.704801 7.385011 8.118020 6.689652 2.504122 8.750710 0.000000 6.213312 9.718966 9.803043 5.420002 4.794666 5.977976 5.645385 5.977735 3.903743 5.718403 3.431024 6.977038 3.446707 6.606781 2.179309 7.617166 8.496669 7.719173 2.176638 7.571332 1.095109 10.633709 10.749210 4.917829 5.887442 7.071258 6.646589 5.370551 7.262212 4.356068 6.757851 2.512491 7.943617 7.939145 8.911879 8.051416 8.583989 2.501862 8.369837 0.000000 4.108995 2.702297 2.152102 4.780418 6.695678 4.712679 5.952217 4.904224 6.263110 5.966367 7.145438 4.649017 6.977859 6.617933 8.518546 2.672306 2.790888 5.474428 8.384356 6.383768 9.063183 1.098527 3.454775 7.640004 5.073205 3.820501 5.859879 6.751226 4.367839 6.610391 7.551067 9.280196 2.277532 2.669684 3.217259 3.751603 5.717557 9.066158 7.174144 10.156133 0.000000 5.407266 2.602914 2.132113 6.223564 8.177663 6.392657 7.602167 6.129292 7.676332 7.242147 8.606578 5.502880 8.297280 7.682632 9.970030 4.036634 3.482719 6.084189 9.710311 7.145220 10.461743 1.098956 2.690677 9.110041 6.797579 5.540911 7.481360 8.463216 5.046359 7.828337 8.648408 10.748985 3.720466 4.218981 3.788149 4.256733 6.000904 10.324263 7.779193 11.549970 1.796368 0.000000 4.766373 3.397208 2.147995 5.825330 8.071821 5.931377 7.342986 6.177370 7.169593 7.398702 8.262677 5.826869 7.582490 8.137466 9.562658 3.384401 2.800040 6.753980 8.989140 7.837513 9.881703 1.101989 2.767422 9.087283 6.050194 5.191920 7.409298 8.045724 5.248665 6.974249 9.128467 10.434126 3.538655 3.214779 2.619335 3.796817 6.856207 9.493814 8.642395 10.951277 1.807180 1.810389 0.000000 4.754466 2.603656 2.139270 5.927882 8.229115 6.912147 8.205847 5.837307 6.936564 7.195563 8.104472 4.868652 7.066737 7.672821 9.231536 4.136656 2.680410 5.557932 8.339537 6.954820 9.330041 3.448114 1.098540 9.245131 7.271048 6.579380 8.509466 9.069532 3.862758 6.376168 8.763785 10.157046 4.409847 4.840922 2.926460 2.407019 5.225410 8.687975 7.628363 10.316692 4.270415 3.693670 3.752368 0.000000 5.183136 3.332840 2.144798 6.482426 8.922931 7.150758 8.584128 6.683542 7.601879 8.058801 8.837758 5.961019 7.718513 8.692996 10.019463 4.225610 2.801889 6.804809 9.054336 8.131197 10.110825 2.726080 1.101041 9.979208 7.325291 6.673584 8.838988 9.356053 5.043202 6.938133 9.772610 10.975316 4.614167 4.534043 2.500796 3.153640 6.617104 9.378218 8.871143 11.125045 3.745134 3.014605 2.526196 1.812834 0.000000 5.704203 2.489837 2.133872 6.751445 8.911355 7.442329 8.701635 6.543876 7.989091 7.811752 9.058045 5.559724 8.339452 8.165832 10.306217 4.699585 3.454498 6.057160 9.685797 7.372873 10.583261 2.732238 1.099027 9.888523 7.863581 6.856736 8.793148 9.611563 4.761047 7.725819 9.219066 11.167372 4.680161 5.234364 3.702091 3.664422 5.657150 10.140754 7.942776 11.619241 3.706791 2.451706 3.137129 1.798942 1.810874 0.000000 3.341382 1.016589 2.061847 3.789999 5.549200 4.497530 5.489511 3.207936 5.135570 4.368617 5.929095 2.290528 5.901861 4.732807 7.249476 2.620570 2.515438 2.937901 7.228894 4.130916 7.813208 2.892116 3.204183 6.467391 5.233555 3.996964 5.546800 6.501987 1.927658 5.679322 5.785066 7.984370 2.005286 3.546898 3.574161 2.617073 3.026735 7.954856 4.894504 8.878097 2.784272 3.252540 3.851728 3.330547 4.102135 3.484835 0.000000 C20H24NO2(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 0 286.2194999999998 AuxInfo=1/0/N:22,23,20,21,18,19,14,15,12,13,7,6,17,16,5,10,11,8,9,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3,21.4/rA:47OON4CCCCC3C3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;;s4;s5s6;s4;s4;s5s8;s5s9;s8;s9;s10;s11;s1;s3s16;s12;s13;s14s18;s15s19;s3;s3;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4329370 0.1782485 0.1509853 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= 17391 NPrTT= 88126 LenC2= 15485 LenP2D= 48977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.11D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -979.747772612929 -979.375794502404 0.371978110525 -979.778797089022 -0.403002586618 -978.148079258510 1.630717830512 -980.088615037685 -1.940535779175 -980.094717782135 -0.006102744450 -980.123382472583 -0.028664690448 -980.124315969071 -0.000933496487 -980.124605692016 -0.000289722945 -980.124620618588 -0.000014926572 -980.124622736870 -0.000002118281 -980.124705718878 -0.000082982008 -980.124706675562 -0.000000956684 -980.124706771322 -0.000000095761 -980.124707042630 -0.000000271308 -980.124707062467 -0.000000019837 -980.124707063192 -0.000000000725 -980.124707063314 -0.000000000121 -980.124707063276 0.000000000037 -980.124707063 19 9.751464628292e+02 -6.230706085401e+03 2.290044087995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874803. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.19D+02 6.56D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.02D+02 1.83D+00. 141 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 3.91D-01 7.37D-02. 141 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 7.31D-05 7.05D-04. 82 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.54D-08 1.30D-05. 5 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.43D-12 1.04D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.62D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 654 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.358 -0.154 230.345 4.112 4.919 164.843 458.132 20.009 440.172 24.429 19.151 293.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6274.900S Wed May 3 10:00:40 2017 -18.98143 -18.89821 -14.33741 -10.11888 -10.10996 -10.10605 -10.10412 -10.07984 -10.01796 -10.01719 -10.01294 -10.01075 -10.00948 -10.00611 -10.00517 -10.00417 -9.99881 -9.99684 -9.99682 -9.98590 -9.98421 -9.98229 -9.98170 -1.18250 -1.07107 -1.01807 -0.91360 -0.87440 -0.86566 -0.85018 -0.83473 -0.80542 -0.77836 -0.77465 -0.76362 -0.75755 -0.73798 -0.73064 -0.67880 -0.67528 -0.65139 -0.64738 -0.63630 -0.63237 -0.62464 -0.62094 -0.59772 -0.57622 -0.56637 -0.56063 -0.55300 -0.54356 -0.53516 -0.53041 -0.52451 -0.51882 -0.51529 -0.51256 -0.50440 -0.49721 -0.49623 -0.48402 -0.48209 -0.48066 -0.45980 -0.45882 -0.44773 -0.43802 -0.42894 -0.42551 -0.41638 -0.41507 -0.41000 -0.39879 -0.39346 -0.38651 -0.37505 -0.36419 -0.33998 -0.32821 -0.32100 -0.30334 -0.29462 -0.21204 -0.15476 -0.14444 -0.14013 -0.11349 -0.11157 -0.09915 -0.08988 -0.08657 -0.06717 -0.06622 -0.03993 -0.03771 -0.03106 -0.01358 -0.01194 -0.00691 -0.00084 0.00439 0.01035 0.01734 0.01960 0.02273 0.02352 0.03219 0.03295 0.03930 0.04184 0.04870 0.05346 0.06010 0.06537 0.06825 0.07357 0.07991 0.08339 0.09057 0.09283 0.09561 0.09914 0.10578 0.11153 0.11810 0.12270 0.12615 0.13291 0.14344 0.14639 0.15176 0.15429 0.16079 0.16425 0.16763 0.16997 0.17571 0.17913 0.18287 0.18932 0.19441 0.20324 0.21030 0.21372 0.21737 0.22858 0.23427 0.24100 0.24100 0.24591 0.25526 0.25892 0.26793 0.27392 0.28142 0.28687 0.28828 0.29417 0.30042 0.30298 0.30983 0.32036 0.32582 0.32971 0.33462 0.33727 0.34459 0.34674 0.36872 0.37446 0.37611 0.38079 0.39046 0.40479 0.41049 0.41452 0.42295 0.43038 0.43672 0.44455 0.46751 0.47681 0.48709 0.49646 0.50559 0.51106 0.52072 0.52895 0.54353 0.55306 0.55622 0.56127 0.57350 0.57803 0.60003 0.61180 0.61571 0.62632 0.63156 0.65742 0.66048 0.67907 0.69851 0.72195 0.74717 0.75789 0.76706 0.77583 0.79603 0.80621 0.82129 0.82823 0.84213 0.84741 0.86004 0.86516 0.87831 0.88009 0.89338 0.90333 0.91406 0.93315 0.93680 0.93961 0.95937 0.96798 0.98717 0.99587 0.99798 1.01880 1.02462 1.04214 1.05285 1.06947 1.07852 1.09023 1.10052 1.11204 1.13714 1.15678 1.17347 1.18221 1.18859 1.19273 1.22945 1.25616 1.26345 1.30821 1.36753 1.41302 1.43445 1.49267 1.52807 1.75232 22.19908 22.31413 22.32546 22.38342 22.40459 22.42755 22.45991 22.48511 22.49231 22.49728 22.51194 22.56014 22.57522 22.60081 22.60918 22.62481 22.62563 22.66790 22.71486 22.72873 31.23051 41.28668 41.48806 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 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 -0.301807 -0.319793 -0.043395 -0.086250 -0.571130 -0.460829 -0.439662 0.257157 0.320858 0.393419 0.370950 -0.446549 -0.437142 -0.447131 -0.455841 -0.278236 -0.414799 -0.248577 -0.225326 -0.227269 -0.225212 -0.535727 -0.518364 0.265173 0.259356 0.211563 0.238716 0.255748 0.269379 0.265946 0.261362 0.253321 0.187177 0.263142 0.285331 0.309021 0.245062 0.237795 0.247511 0.240680 0.276603 0.289767 0.264920 0.284652 0.256595 0.287952 0.383881 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 O O N C C C C C C C C C C C C C C C C C C C C -0.301807 0.064088 -0.043395 -0.086250 -0.305956 0.010090 0.054802 0.257157 0.320858 0.393419 0.370950 -0.177170 -0.171196 -0.185769 -0.202519 0.172083 0.179553 -0.003515 0.012469 0.020242 0.015468 0.295563 0.310835 1.00000 -5.22959430e+00 -8.49686948e-01 8.05303511e-01 2.74357531e+02 -1.54448698e-01 2.30345489e+02 4.11199155e+00 4.91874158e+00 1.64843151e+02 -8.9400 -4.5633 -0.0010 -0.0004 -0.0003 4.6491 18.3274 39.1773 56.9559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3772 38.7686 56.9063 71.5095 84.9330 131.3961 138.2175 159.0074 162.5752 189.9572 203.7319 216.0665 226.7200 246.6256 254.5436 316.3277 329.7197 335.1322 341.9074 352.2901 373.7050 395.9737 413.3732 433.2090 435.8438 451.0105 470.7821 473.7980 504.8529 529.2700 554.6656 576.2736 585.0872 605.1212 628.7808 671.0497 704.2684 717.8533 748.1242 764.5722 772.9492 778.5855 807.4091 811.3487 819.4662 828.6372 849.5016 881.2728 887.6996 892.7546 901.0041 914.5716 939.5225 949.9427 956.7281 978.9256 993.9568 997.4413 1003.8634 1017.0046 1021.1629 1024.3160 1031.3605 1040.4319 1049.4086 1085.9602 1094.9444 1100.9929 1119.8152 1141.4919 1147.4262 1164.7201 1166.9050 1173.7807 1176.8660 1182.7083 1191.3186 1201.2100 1208.2967 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