Gaussian 09 GINC-KIMIK2026 CBGUSER 000210779 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:21,9,18,19,7,8,15,16,5,6,13,14,10,11,17,20,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3/rA:49ONNCCCCCCCCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s12;s3;s15;s16;s1s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11465.inp" -scrdir="/scratch/" chk=000210779.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000210779 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 20 49 4 10 11 13 14 17 5 6 12 7 22 23 8 24 25 9 26 27 9 28 29 30 31 13 32 33 14 34 35 15 16 36 37 38 39 18 40 19 41 20 42 43 21 44 21 45 46 47 48 1.4348 0.9749 1.5076 1.5 1.5 1.5004 1.5001 1.4962 1.5576 1.5575 1.5421 1.5334 1.1077 1.1074 1.5334 1.1075 1.1078 1.5336 1.1096 1.1049 1.5336 1.1049 1.1096 1.106 1.1053 1.5427 1.1133 1.1113 1.5429 1.1113 1.1133 1.4036 1.4036 1.1121 1.1101 1.111 1.1116 1.3977 1.0899 1.3977 1.09 1.5396 1.1092 1.1125 1.3976 1.0886 1.3975 1.0886 1.107 1.1021 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 20 4 4 10 13 13 14 2 2 2 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 2 2 2 13 13 32 2 2 2 14 14 34 4 4 15 3 3 3 10 10 36 3 3 3 11 11 38 12 12 18 12 12 19 3 3 3 20 20 42 15 15 21 16 16 21 1 1 1 17 17 46 18 18 19 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 49 10 11 11 14 17 17 5 6 12 6 12 12 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 16 16 10 36 37 36 37 37 11 38 39 38 39 39 18 40 40 19 41 41 20 42 43 42 43 43 21 44 44 21 45 45 17 46 47 46 47 47 19 48 48 110.8244 113.8167 113.8502 108.16 109.7628 111.0853 111.1541 109.51 109.5626 110.9965 107.1461 109.7853 109.7592 112.6636 110.5298 108.2785 109.1652 109.7419 106.257 112.6703 108.2756 110.538 109.746 109.1644 106.2403 111.252 109.3066 109.8236 109.3933 110.2891 106.6618 111.254 109.823 109.312 110.2904 109.3971 106.6495 109.9647 110.1862 110.1284 110.1849 110.1255 106.1891 108.7528 112.6287 109.1469 109.6711 109.1187 107.4662 108.8747 109.1511 112.6201 109.0562 109.6129 107.4649 120.834 120.8065 118.3254 109.4101 112.7917 108.2811 109.5005 109.2382 107.5455 109.3926 108.1482 112.8239 109.1115 109.5852 107.6987 120.8968 120.2751 118.8281 120.8983 120.2714 118.8303 107.3183 113.9387 110.6427 110.6445 108.4669 105.7445 120.2335 119.8043 119.9622 120.232 119.8002 119.9678 109.6555 103.154 109.669 111.7636 112.7196 109.4464 119.411 120.2946 120.2943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 49 49 49 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 5 5 6 6 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 2 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 4 4 16 16 4 4 15 15 12 12 40 40 12 12 41 41 3 3 3 42 42 42 43 43 43 15 15 44 44 16 16 45 45 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 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 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 17 46 47 5 6 12 5 6 12 13 32 33 13 32 33 14 34 35 14 34 35 10 36 37 10 36 37 11 38 39 11 38 39 20 42 43 20 42 43 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 15 16 15 16 15 16 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 3 36 37 3 36 37 3 36 37 3 38 39 3 38 39 3 38 39 18 40 18 40 19 41 19 41 21 44 21 44 21 45 21 45 1 46 47 1 46 47 1 46 47 19 48 19 48 18 48 18 48 66.2774 -174.5265 -57.9999 59.2355 176.4827 -62.1397 -176.179 -58.9317 62.4458 -169.5061 68.7135 -50.5578 62.9088 -58.8716 -178.1429 169.5815 50.635 -68.6321 -62.8526 178.2008 58.9337 59.036 -63.1022 178.004 -177.6305 60.2313 -58.6625 -58.894 -177.6221 63.362 177.813 59.0849 -59.931 89.8481 -33.0058 -151.9856 -147.6197 89.5264 -29.4534 62.9892 -59.4401 -175.4487 -55.7659 -178.1953 65.7961 -174.9077 62.663 -53.3456 -62.9604 175.4701 59.4786 55.7607 -65.8088 178.1998 174.9193 53.3498 -62.6416 89.0557 -88.7856 -32.1578 150.0009 -149.6823 32.4765 57.8311 -63.0834 -179.7777 -178.9756 60.1099 -56.5844 -62.8966 176.1889 59.4945 -57.8189 179.7874 63.1051 62.9125 -59.4812 -176.1636 178.9733 56.5796 -60.1027 -56.0539 65.594 -177.5899 64.8097 -173.5424 -56.7263 -178.1757 -56.5278 60.2883 56.046 -65.6028 177.5837 178.1693 56.5206 -60.293 -64.8281 173.5232 56.7097 -61.1103 62.9799 -179.4839 62.4545 -173.4553 -55.9191 179.9237 -55.9861 61.5502 60.9139 179.0421 -63.2614 179.9198 -61.952 55.7445 -62.6824 55.4458 173.1423 -178.5145 1.498 -0.6209 179.3917 178.5073 -1.4967 0.613 -179.391 0.2539 -179.8224 -179.7584 0.1652 -0.2382 179.8464 179.7658 -0.1496 177.0375 63.2846 -60.4808 -58.0955 -171.8484 64.3862 57.4692 -56.2836 179.9509 0.1353 -179.986 -179.7883 0.0904 -0.143 179.9783 179.7722 -0.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16653 NPrTT= 83146 LenC2= 14926 LenP2D= 47185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.46D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00245 0.00324 0.00479 0.00503 0.00517 0.00567 0.00691 0.00727 0.00783 0.00869 0.01163 0.01387 0.01895 0.01968 0.02047 0.02085 0.02089 0.02105 0.02120 0.02121 0.02121 0.02122 0.02177 0.02534 0.03695 0.03812 0.04012 0.04139 0.04211 0.04464 0.04698 0.04768 0.04785 0.04846 0.04983 0.05143 0.05323 0.05337 0.05476 0.05626 0.05750 0.05816 0.06027 0.06062 0.06370 0.07296 0.07785 0.07942 0.08003 0.08091 0.08117 0.08197 0.08445 0.08590 0.08775 0.08872 0.08881 0.08905 0.09078 0.09161 0.09231 0.09990 0.11655 0.12018 0.12206 0.12663 0.12757 0.13810 0.14061 0.14560 0.15492 0.15729 0.16000 0.16001 0.16008 0.16021 0.16081 0.16622 0.16829 0.18030 0.19742 0.20826 0.21211 0.21997 0.22014 0.22461 0.23480 0.24317 0.26142 0.26886 0.27206 0.27625 0.27983 0.28365 0.28569 0.28603 0.28863 0.29206 0.29826 0.30516 0.31239 0.32189 0.32260 0.32281 0.32333 0.32403 0.32422 0.32469 0.32478 0.32533 0.32606 0.32637 0.32664 0.32685 0.32773 0.32859 0.32896 0.32926 0.33078 0.33134 0.33148 0.33191 0.33398 0.34032 0.34180 0.34458 0.34942 0.34971 0.35023 0.35110 0.37101 0.40655 0.41398 0.42691 0.44281 0.45779 0.45975 0.46167 0.46738 0.51877 RFO step: Lambda=-1.67590004D-07. 1 2 3 0.00151141 0.00000118 0.00000000 0.00000083 0.00000004 0.00000004 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 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 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-0.00010 0.00006 0.00019 0.00036 0.00010 0.00013 -0.00018 -0.00015 -0.00007 -0.00006 -0.00023 -0.00023 0.00004 0.00007 0.00001 0.00004 0.00052 0.00042 0.00063 0.00015 0.00005 0.00025 0.00060 0.00050 0.00071 -0.00007 0.00009 -0.00008 0.00008 0.00008 -0.00007 0.00006 -0.00010 2.78252 1.87282 2.87298 2.80680 2.80802 2.80216 2.80187 2.79440 2.95618 2.95464 2.94461 2.92047 2.08690 2.09475 2.92157 2.09466 2.08694 2.91886 2.09166 2.09352 2.91899 2.09358 2.09168 2.09818 2.09244 2.90739 2.10869 2.08390 2.90829 2.08355 2.10891 2.68830 2.68800 2.11923 2.08882 2.09043 2.11745 2.66830 2.06875 2.66922 2.06897 2.91560 2.12455 2.08935 2.67007 2.07162 2.66988 2.07165 2.07969 2.09805 2.07062 1.89885 2.02832 2.03023 1.89949 1.91846 1.97831 1.97396 1.90667 1.90693 1.92575 1.84297 1.93783 1.94168 1.97442 1.95187 1.86797 1.90436 1.91314 1.84723 1.97449 1.86780 1.95116 1.91262 1.90409 1.84895 1.94312 1.90382 1.90857 1.90491 1.92577 1.87630 1.94496 1.90798 1.90444 1.92543 1.90422 1.87537 1.92694 1.90776 1.92735 1.90827 1.92647 1.86592 1.92381 1.95397 1.91541 1.89740 1.88566 1.88593 1.92224 1.91643 1.95357 1.88615 1.89744 1.88641 2.11575 2.12221 2.04246 1.93434 1.93740 1.90880 1.89726 1.89980 1.88521 1.93250 1.89593 1.94734 1.90522 1.89398 1.88801 2.12368 2.09519 2.06425 2.12255 2.09730 2.06327 1.95966 1.95246 1.89838 1.90676 1.87938 1.86323 2.10056 2.08726 2.09537 2.10140 2.08697 2.09481 1.94246 1.83397 1.93192 1.91845 1.94114 1.89230 2.07571 2.10381 2.10366 1.05595 3.13165 -1.11220 1.00642 3.01462 -1.12858 -3.00491 -0.99671 1.14327 -2.91271 1.25614 -0.83795 1.03797 -1.07636 3.11273 2.91098 0.83594 -1.25918 -1.04069 -3.11573 1.07234 0.98947 -1.12073 3.08403 -3.06566 1.10733 -0.97110 -0.99203 -3.08397 1.11947 3.06069 0.96875 -1.11099 1.36897 -0.78220 -2.83604 -2.71538 1.41663 -0.63720 1.04273 -1.11600 -3.13151 -1.00623 3.11823 1.10272 -3.11272 1.01174 -1.00377 -1.04526 3.12970 1.11261 1.00352 -1.10470 -3.12180 3.10750 0.99927 -1.01782 1.50639 -1.55292 -0.61019 2.61369 -2.65732 0.56656 1.01604 -1.08716 -3.13461 -3.08253 1.09745 -0.95000 -1.06710 3.11289 1.06543 -1.01204 3.13824 1.09187 1.07056 -1.06234 -3.10870 3.08761 0.95471 -1.09165 -0.93907 1.16071 -3.07440 1.16349 -3.01992 -0.97184 -3.06162 -0.96184 1.08623 0.93751 -1.16196 3.07336 3.06032 0.96085 -1.08701 -1.16654 3.01718 0.96931 -1.02369 1.11008 -3.12363 1.12406 -3.02535 -0.97587 -3.11654 -0.98276 1.06672 1.02914 3.11551 -1.11367 3.12260 -1.07422 0.97979 -1.11714 0.96923 3.02324 -3.06890 0.08519 -0.00598 -3.13508 3.06830 -0.08611 0.00570 3.13448 0.00358 -3.13637 3.13289 -0.00706 -0.00301 3.13628 -3.13203 0.00727 3.12552 1.10110 -0.99474 -0.98106 -3.00548 1.18187 1.03623 -0.98819 -3.08402 -0.00062 -3.13952 3.13932 0.00041 0.00034 3.13925 -3.13894 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000017 0.006671 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.382171e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 20 49 4 10 11 13 14 17 5 6 12 7 22 23 8 24 25 9 26 27 9 28 29 30 31 13 32 33 14 34 35 15 16 36 37 38 39 18 40 19 41 20 42 43 21 44 21 45 46 47 48 1.4724 0.991 1.5202 1.4852 1.4858 1.4828 1.4826 1.4786 1.5644 1.5636 1.5583 1.5454 1.1044 1.1085 1.546 1.1084 1.1044 1.5446 1.1069 1.1078 1.5446 1.1079 1.1069 1.1103 1.1073 1.5386 1.1159 1.1028 1.5391 1.1026 1.116 1.4226 1.4224 1.1214 1.1054 1.1062 1.1205 1.412 1.0947 1.4125 1.0949 1.5429 1.1243 1.1056 1.4129 1.0963 1.4129 1.0963 1.1005 1.1102 1.0957 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 20 4 4 10 13 13 14 2 2 2 5 5 6 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 9 9 28 7 7 7 8 8 30 2 2 2 13 13 32 2 2 2 14 14 34 4 4 15 3 3 3 10 10 36 3 3 3 11 11 38 12 12 18 12 12 19 3 3 3 20 20 42 15 15 21 16 16 21 1 1 1 17 17 46 18 18 19 1 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 49 10 11 11 14 17 17 5 6 12 6 12 12 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 16 16 10 36 37 36 37 37 11 38 39 38 39 39 18 40 40 19 41 41 20 42 43 42 43 43 21 44 44 21 45 45 17 46 47 46 47 47 19 48 48 108.8042 116.1968 116.3495 108.8298 109.9271 113.3539 113.1098 109.2295 109.2816 110.3329 105.5957 111.0379 111.2368 113.1269 111.8299 107.0341 109.0995 109.6204 105.8421 113.1367 107.0162 111.79 109.5841 109.0988 105.9318 111.3385 109.0775 109.3576 109.1443 110.3371 107.4968 111.4354 109.3238 109.1216 110.3183 109.1058 107.4424 110.4025 109.3092 110.4309 109.3376 110.3797 106.905 110.2315 111.9568 109.7505 108.7089 108.0409 108.0454 110.1373 109.8153 111.9381 108.0599 108.708 108.0786 121.2334 121.5825 117.0243 110.8279 111.0117 109.3698 108.7044 108.8472 108.0092 110.7239 108.6301 111.5808 109.1598 108.5149 108.1706 121.678 120.0466 118.2718 121.6134 120.1656 118.217 112.3041 111.8757 108.7733 109.2415 107.6586 106.7465 120.3531 119.5924 120.0545 120.4008 119.5754 120.0237 111.2846 105.0771 110.6876 109.9235 111.2267 108.4246 118.9295 120.539 120.5313 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 49 49 49 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 5 5 6 6 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 2 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 4 4 16 16 4 4 15 15 12 12 40 40 12 12 41 41 3 3 3 42 42 42 43 43 43 15 15 44 44 16 16 45 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 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 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 20 20 20 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 17 46 47 5 6 12 5 6 12 13 32 33 13 32 33 14 34 35 14 34 35 10 36 37 10 36 37 11 38 39 11 38 39 20 42 43 20 42 43 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 15 16 15 16 15 16 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 3 36 37 3 36 37 3 36 37 3 38 39 3 38 39 3 38 39 18 40 18 40 19 41 19 41 21 44 21 44 21 45 21 45 1 46 47 1 46 47 1 46 47 19 48 19 48 18 48 18 60.5364 179.4636 -63.6893 57.7582 172.8255 -64.5667 -172.0686 -57.0014 65.6064 -166.8654 71.9922 -47.9827 59.4729 -61.6695 178.3555 166.7871 47.8988 -72.1493 -59.6303 -178.5185 61.4333 56.6794 -64.2289 176.6867 -175.6384 63.4534 -55.631 -56.8309 -176.6895 64.1508 175.3515 55.4929 -63.6667 78.4579 -44.8091 -162.4816 -155.5349 81.198 -36.4744 59.7816 -63.8859 -179.3722 -57.6348 178.6978 63.2114 -178.3175 58.015 -57.4714 -59.8946 179.3107 63.7482 57.4867 -63.308 -178.8705 178.0395 57.2448 -58.3177 86.3048 -88.9634 -34.9504 149.7813 -152.241 32.4908 58.2098 -62.2977 -179.6003 -176.635 62.8574 -54.4452 -61.1588 178.3337 61.0311 -57.9853 179.8076 62.5646 61.3419 -60.8652 -178.1082 176.9052 54.6981 -62.5449 -53.8111 66.4988 -176.158 66.6572 -173.033 -55.6897 -175.433 -55.1232 62.22 53.7197 -66.5731 176.0966 175.3513 55.0585 -62.2718 -66.8395 172.8677 55.5374 -58.6446 63.6191 -178.9635 64.4166 -173.3197 -55.9023 -178.5657 -56.3021 61.1153 58.9645 178.5052 -63.8162 178.9207 -61.5386 56.14 -64.0124 55.5283 173.2069 -175.829 4.8773 -0.3536 -179.6472 175.7952 -4.9408 0.3367 179.6006 0.2088 -179.6969 179.5145 -0.3912 -0.175 179.692 -179.4529 0.4142 179.0491 63.064 -57.0304 -56.219 -172.204 67.7015 59.3372 -56.6479 -176.7423 -0.0311 -179.8864 179.8741 0.0188 0.0147 179.87 -179.8518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 AuxInfo=1/0/N:21,9,18,19,7,8,15,16,5,6,13,14,10,11,17,20,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3/rA:49ONNCCCCCCCCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s12;s3;s15;s16;s1s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.588731 0.000000 3.716229 2.906179 0.000000 8.042341 1.507649 4.360909 0.000000 8.734441 2.503493 5.225622 1.557556 0.000000 8.928052 2.504239 5.225707 1.557476 2.506399 0.000000 8.913217 3.037720 5.547860 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0.49839 0.17081 1.3437 1.5794 -0.9068 2.2632 -144.1201 -127.0009 -119.6043 -12.0821 7.3177 -0.2574 -13.8783 3.2408 10.6375 -12.0821 7.3177 -0.2574 110.0844 -54.1306 1.2249 17.2437 70.1498 -43.3654 0.6605 -17.6768 -0.6891 2.2939 -7157.6863 -2761.4163 -970.5464 -386.1470 370.3397 -21.7107 -10.3388 44.4046 -9.8854 -1474.0493 -1127.5102 -624.7984 -38.5219 15.5927 2.9732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:21,9,18,19,7,8,15,16,5,6,13,14,10,11,17,20,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3/rA:49ONNCCCCCCCCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s12;s3;s15;s16;s1s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.670937 0.000000 3.803827 2.916530 0.000000 8.157451 1.520242 4.405395 0.000000 8.785789 2.514944 5.242703 1.564371 0.000000 9.022938 2.515095 5.242230 1.563568 2.491425 0.000000 8.810496 3.027663 5.456153 2.595137 1.545427 2.951855 0.000000 9.054210 3.029655 5.458466 2.595088 2.950450 1.546001 2.536730 0.000000 9.572247 3.630322 6.118591 3.060638 2.551703 2.553703 1.544566 1.544631 0.000000 5.889692 1.485207 2.487609 2.551564 3.016555 3.886502 3.596739 4.366691 4.632552 0.000000 6.226258 1.485840 2.486311 2.554214 3.887563 3.013163 4.359989 3.589252 4.624710 2.416211 0.000000 8.594234 2.527036 4.942328 1.558334 2.574089 2.576492 3.965478 3.967537 4.482068 3.102050 3.115432 0.000000 4.485768 2.480633 1.482770 3.873997 4.306386 4.960549 4.461645 5.109137 5.410486 1.538587 2.869422 4.559187 0.000000 4.922961 2.480137 1.482582 3.874949 4.957160 4.305545 5.097183 4.456506 5.400487 2.869757 1.539084 4.569092 2.427992 0.000000 8.786683 3.356256 5.413590 2.598295 2.977531 3.864463 4.493078 5.135309 5.343356 3.316064 4.120532 1.422582 4.815936 5.405379 0.000000 9.068278 3.384619 5.459945 2.602612 3.855590 2.974585 5.131512 4.495571 5.337396 4.136769 3.372689 1.422446 5.433486 4.875471 2.426101 0.000000 2.489584 4.315971 1.478608 5.828631 6.572832 6.572838 6.590777 6.593682 7.217653 3.827126 3.824058 6.420932 2.474489 2.470861 6.852917 6.901253 0.000000 9.418551 4.582371 6.275665 3.904729 4.365815 5.017700 5.894471 6.401547 6.694257 4.438413 5.077336 2.475339 5.837997 6.341693 1.412027 2.811188 7.670349 0.000000 9.682352 4.603123 6.315577 3.907536 5.007997 4.367185 6.396186 5.899210 6.689708 5.082685 4.489484 2.474854 6.358446 5.894859 2.809981 1.412501 7.713479 2.433905 0.000000 1.472449 5.333439 2.509678 6.787261 7.449414 7.738324 7.614679 7.905499 8.432030 4.494150 4.945383 7.151177 3.185286 3.800307 7.317287 7.653483 1.542905 7.952474 8.263551 0.000000 9.854866 5.107195 6.693141 4.429377 5.225093 5.231570 6.728841 6.734526 7.286494 5.218995 5.241845 2.873104 6.545063 6.565793 2.450837 2.451752 8.077165 1.412943 1.412851 8.410567 0.000000 8.495403 2.818720 5.172964 2.225241 1.104356 3.484809 2.173672 3.980928 3.500201 2.738741 4.254726 2.830232 4.050345 5.200910 2.711992 4.240977 6.468662 4.055287 5.206764 7.143779 5.143160 0.000000 9.856155 3.455031 6.269728 2.166084 1.108472 2.699280 2.183461 3.305350 2.803482 4.024733 4.698793 2.752473 5.383542 5.905585 3.071836 3.894879 7.634003 4.317573 4.939100 8.497844 5.123178 1.765408 0.000000 10.062717 3.454839 6.268939 2.165106 2.699674 1.108418 3.308627 2.183456 2.806786 4.696361 4.023073 2.753459 5.907303 5.383462 3.917928 3.047587 7.633709 4.959671 4.303178 8.745740 5.128081 3.711951 2.431751 0.000000 8.919790 2.817288 5.169892 2.224027 3.484713 1.104357 3.981109 2.174166 3.501816 4.249456 2.733501 2.835152 5.201262 4.050490 4.247783 2.721271 6.466216 5.217821 4.068526 7.663074 5.156512 4.384623 3.712532 1.766410 0.000000 7.827324 2.682467 4.646127 2.850168 2.175250 3.370090 1.106871 2.823613 2.175360 3.065475 3.968651 4.286517 3.611484 4.404591 4.809041 5.448329 5.658191 6.216261 6.724728 6.696660 7.061724 2.516673 3.092524 4.004570 4.240404 0.000000 9.460073 4.022656 6.303153 3.543397 2.179603 3.949644 1.107848 3.502086 2.191439 4.341255 5.412346 4.750960 5.159006 6.089372 5.039587 5.991334 7.370407 6.400361 7.176331 8.299190 7.362034 2.466587 2.519137 4.116174 5.017051 1.786012 0.000000 9.847761 4.025390 6.307257 3.542916 3.947279 2.179695 3.501905 1.107884 2.191283 5.418950 4.334522 4.753266 6.103350 5.156534 5.999629 5.038682 7.375731 7.186667 6.403864 8.753944 7.370168 5.015737 4.111033 2.517487 2.468182 3.842546 4.350720 0.000000 8.115542 2.688147 4.651468 2.853189 3.372014 2.176336 2.824633 1.106887 2.174929 3.981316 3.056897 4.291637 4.423049 3.605425 5.444727 4.826302 5.663691 6.724773 6.233122 7.043362 7.070543 4.244689 4.004455 3.092946 2.515748 2.661101 3.842894 1.785432 0.000000 10.604164 4.405477 7.074521 3.497362 2.843951 2.847208 2.180047 2.180473 1.110307 5.407145 5.401892 4.692024 6.348092 6.340651 5.495046 5.478881 8.240235 6.767357 6.754455 9.420275 7.327027 3.815118 2.643997 2.649131 3.819289 3.088828 2.491428 2.491254 3.088670 0.000000 9.738471 4.358118 6.515214 4.051671 3.513772 3.514953 2.192210 2.191615 1.107281 5.283659 5.272896 5.530621 5.811844 5.798193 6.377755 6.374889 7.446994 7.749425 7.747314 8.715612 8.362522 4.342710 3.829030 3.831653 4.343035 2.491934 2.552529 2.551897 2.489652 1.781531 0.000000 5.963180 2.165732 2.765354 2.946555 3.579378 4.363858 4.473164 5.135533 5.498848 1.115882 2.709506 2.904855 2.171141 3.294207 2.841376 3.796745 4.111338 3.699991 4.477601 4.500834 4.446523 3.178242 4.428685 5.068277 4.589099 4.091517 5.182929 6.146499 4.842092 6.163125 6.250184 0.000000 6.521174 2.128110 3.423552 2.727337 2.572478 4.141513 3.099069 4.510342 4.401671 1.102762 3.381792 3.359197 2.152731 3.860263 3.299391 4.621211 4.618531 4.510155 5.553681 5.180037 5.518220 1.994553 3.575112 4.802186 4.744222 2.636567 3.616746 5.612559 4.270337 5.104545 5.033215 1.795454 0.000000 7.048210 2.129340 3.422694 2.731295 4.140926 2.569631 4.499702 3.086129 4.388729 3.382025 1.102576 3.379093 3.861565 2.153277 4.619985 3.360572 4.615223 5.564315 4.569138 5.856380 5.553396 4.747581 4.803587 3.574944 1.993145 4.253000 5.602126 3.604781 2.618747 5.095868 5.015419 3.727093 4.230355 0.000000 6.306163 2.166151 2.760457 2.950693 4.370396 3.573719 5.133999 4.464734 5.493500 2.707509 1.116004 2.921883 3.289205 2.171655 3.785190 2.905588 4.104694 4.477392 3.760265 4.966375 4.476160 4.601532 5.076426 4.425492 3.166716 4.834658 6.146383 5.173120 4.082103 6.160318 6.241918 2.520761 3.726212 1.795780 0.000000 4.791186 2.751677 2.156075 4.091302 4.291999 4.987271 4.050359 4.795425 4.937173 2.175200 3.307038 5.087582 1.121433 2.735462 5.452887 6.036342 2.788238 6.611911 7.102205 3.712626 7.364430 4.142857 5.400356 5.954957 5.337879 3.042430 4.684307 5.766715 4.022779 5.952242 5.147943 3.092835 2.451177 4.109149 4.003058 0.000000 4.119587 3.428728 2.123125 4.694088 4.953565 5.920954 5.170597 6.121694 6.282984 2.165158 3.858520 5.196064 1.105372 3.387741 5.172859 6.122536 2.695119 6.065822 6.895848 2.844399 6.879341 4.471291 6.003035 6.804377 6.203560 4.330038 5.712815 7.145933 5.480745 7.184278 6.672921 2.459770 2.477724 4.899315 4.083288 1.801653 0.000000 4.898980 3.431950 2.114154 4.701261 5.923007 4.959322 6.113385 5.169577 6.276752 3.857892 2.170276 5.215232 3.382541 1.106226 6.103719 5.247166 2.678006 6.889788 6.141034 3.932004 6.914731 6.207955 6.809271 6.010451 4.478871 5.464263 7.135310 5.714610 4.325468 7.182010 6.661092 4.086479 4.897780 2.486380 2.463123 3.748821 4.216010 0.000000 5.233771 2.749148 2.162310 4.088237 4.976939 4.289907 4.776264 4.043757 4.922046 3.308505 2.172448 5.092757 2.742749 1.120491 6.005886 5.504049 2.793547 7.082544 6.660831 4.288729 7.379915 5.329706 5.945891 5.398161 4.144487 3.997351 5.744290 4.682394 3.035420 5.939613 5.128972 4.007828 4.108321 2.447344 3.090631 2.572571 3.759826 1.803418 0.000000 8.681621 3.448550 5.452868 2.806901 2.641457 4.222722 4.078040 5.261765 5.178866 3.108623 4.502053 2.186700 4.581595 5.626395 1.094716 3.428389 6.832650 2.157904 3.904322 7.235277 3.429395 2.010227 2.828612 4.311354 4.811420 4.366869 4.441551 6.219534 5.540353 5.360523 6.146894 2.792041 2.745077 5.107842 4.344146 5.122098 4.809741 6.456999 6.123117 0.000000 9.187963 3.500291 5.537092 2.816307 4.213549 2.632168 5.260518 4.080956 5.169919 4.544439 3.198865 2.187970 5.689157 4.680306 3.429303 1.094852 6.921248 3.905619 2.157834 7.835957 3.429803 4.808760 4.277575 2.779197 2.019787 5.554776 6.211357 4.435762 4.395971 5.332543 6.143687 4.379949 5.131535 2.842067 2.885644 6.187584 6.511300 4.926805 5.211219 4.352019 0.000000 2.716972 4.595371 2.165442 6.104676 6.654833 6.778795 6.418440 6.551977 7.025847 4.143704 4.327071 6.917182 2.665168 2.942810 7.372688 7.527007 1.124303 8.321684 8.459003 2.188139 8.832619 6.569587 7.748303 7.852421 6.786310 5.394706 7.116508 7.323250 5.561946 8.097406 7.097022 4.664842 4.754915 5.034452 4.832227 2.515886 2.886991 3.314875 2.834367 7.232705 7.514439 0.000000 2.709170 4.815871 2.112097 6.299485 7.214533 6.848283 7.231445 6.862247 7.670447 4.591916 4.008402 6.858403 3.396163 2.549165 7.434232 7.138702 1.105637 8.196011 7.927815 2.153587 8.432068 7.233479 8.239646 7.928406 6.574599 6.337700 8.090713 7.519918 5.893288 8.689096 7.881279 4.824239 5.485132 4.616410 4.243221 3.675594 3.751488 2.293491 2.868491 7.547202 7.018642 1.789649 0.000000 9.768990 5.377944 6.879502 4.770728 4.986898 5.979433 6.493032 7.297225 7.437359 4.990566 5.968924 3.460468 6.327959 7.130753 2.173575 3.907376 8.209991 1.096257 3.431364 8.322921 2.179378 4.473839 4.916659 5.897627 6.260031 6.801738 6.859401 8.127779 7.611876 7.489140 8.469486 4.199059 4.911391 6.547276 5.369629 7.121080 6.379984 7.712492 7.880343 2.471938 5.001860 8.850395 8.815481 0.000000 10.219372 5.409900 6.944870 4.775148 5.967836 4.986149 7.291688 6.498217 7.430370 5.988127 5.059294 3.460065 7.167819 6.410653 3.906188 2.173830 8.282299 3.431187 1.096271 8.847699 2.178976 6.249098 5.868805 4.892016 4.488245 7.616576 8.115235 6.861448 6.824741 7.468574 8.466387 5.383707 6.547379 4.987430 4.277192 7.919396 7.740198 6.486679 7.194727 5.000578 2.471282 9.080266 8.366850 4.343580 0.000000 2.054825 5.534973 2.793826 6.916180 7.728464 7.880996 8.084173 8.235677 8.880331 4.731253 4.973322 7.056366 3.672226 3.983883 7.188194 7.399277 2.179214 7.649842 7.848770 1.100531 7.974004 7.424290 8.720670 8.852255 7.699402 7.253725 8.825000 9.062754 7.432739 9.817180 9.269644 4.494417 5.521147 5.881916 4.755429 4.413051 3.371571 3.925283 4.696479 7.232485 7.606114 3.100089 2.461568 8.014472 8.351136 0.000000 2.134413 5.260722 2.771597 6.644853 7.110686 7.755889 7.301229 7.944679 8.288738 4.174078 5.170322 6.990303 2.908787 4.222691 6.972542 7.659930 2.203075 7.618165 8.253622 1.110223 8.241124 6.660332 8.155491 8.710120 7.823663 6.393312 7.873462 8.878577 7.154998 9.246962 8.592786 4.165333 4.668968 6.172864 5.198879 3.460260 2.214689 4.592652 4.685471 6.747032 7.974246 2.593291 3.091544 7.872944 8.943748 1.793348 0.000000 10.506912 6.160793 7.546380 5.524944 6.287409 6.294397 7.803381 7.809694 8.367782 6.190457 6.214445 3.968828 7.458091 7.480854 3.446007 3.446743 8.876275 2.184122 2.183958 9.088975 1.095729 6.150888 6.140422 6.145832 6.165321 8.138264 8.402574 8.411824 8.147745 8.372317 9.448657 5.334911 6.490191 6.527471 5.365430 8.331931 7.710837 7.749436 8.349574 4.332694 4.332632 9.690727 9.201569 2.518746 2.518026 8.558233 8.920612 0.000000 0.990994 6.793943 4.047227 8.292918 8.792540 9.124466 8.652985 8.998967 9.409909 6.025005 6.482075 8.885305 4.529114 5.124917 9.100788 9.462421 2.674297 9.845461 10.181528 2.022590 10.368916 8.509740 9.887319 10.176401 9.101461 7.617021 9.238793 9.790273 8.027925 10.469939 9.472602 6.260855 6.550746 7.275893 6.716836 4.607315 4.169562 5.222032 5.234936 8.908150 9.561892 2.472404 3.010544 10.197435 10.770779 2.884720 2.421843 11.082202 0.000000 0.3877361 0.1897208 0.1499443 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= 255 255 257 257 257 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 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= 16653 NPrTT= 83146 LenC2= 14888 LenP2D= 46988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.22D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 256 257 257 257 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -885.791878748949 -885.906487649089 -0.114608900140 -886.175903198524 -0.269415549436 -886.180275047218 -0.004371848694 -886.186306656707 -0.006031609489 -886.186508257028 -0.000201600321 -886.186535665901 -0.000027408872 -886.186540133737 -0.000004467836 -886.186522177211 0.000017956525 -886.186522673105 -0.000000495893 -886.186522614554 0.000000058551 -886.186522895556 -0.000000281002 -886.186522905972 -0.000000010416 -886.186522906338 -0.000000000366 -886.186522906456 -0.000000000118 -886.186522906409 0.000000000047 -886.186522906 16 8.820053021178e+02 -5.613975770637e+03 2.069308348420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.28648544e-01 6.21393355e-01 -3.56747175e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026487169 -0.006695117 0.007536239 -0.005222418 -0.009884472 0.000403041 -0.000300037 0.021209619 0.004408112 0.009852609 -0.000604679 -0.000734218 -0.001911686 -0.000432763 -0.002534251 -0.001382992 -0.000327791 0.002846982 -0.003456211 0.003484952 -0.004904545 -0.002572761 0.003726671 0.005298703 -0.001708019 0.006760334 0.000087783 -0.001981564 0.009436345 -0.001249460 -0.001790459 0.010159006 0.001527606 -0.001461366 0.012484925 -0.000053627 0.001322707 -0.013454153 0.000188449 0.002593688 -0.012086349 -0.000312260 -0.001594203 -0.000163975 -0.007627943 -0.000318657 -0.000123957 0.007878073 0.007681073 -0.018266487 0.002556434 -0.000207232 -0.003872827 -0.008709878 0.001089750 -0.003732191 0.008663387 0.001486353 -0.001417210 0.006961721 0.002638799 -0.010251011 -0.000130808 0.003417011 0.002092906 0.000755165 0.000143786 -0.000549722 0.000995385 -0.000069402 -0.000627754 -0.001023902 0.003237714 0.002064930 -0.001502249 0.001276890 -0.000347773 0.001048635 0.001159555 0.000236833 -0.002022212 0.001456773 0.000268964 0.001780545 0.001142064 -0.000351247 -0.001212716 0.002460959 -0.001834068 -0.000199015 -0.000512619 0.001623667 0.000024954 -0.000894869 -0.000235851 0.001793190 -0.004382443 -0.000855282 0.004633112 -0.004930360 -0.001051889 -0.003815810 -0.001246417 -0.000220311 -0.001752864 0.000317107 0.003613007 0.002503270 0.001221726 0.000390763 0.001623487 0.000551281 0.000357519 -0.002676068 0.000462090 0.003443161 -0.001922367 0.000482426 0.000577841 -0.002362868 0.000921429 0.000500381 0.002372016 0.001264320 0.004446414 -0.004505329 0.002583816 -0.003186271 -0.003671950 0.000252331 -0.002523306 -0.004544800 0.000953508 -0.002437369 0.004468143 0.006774984 0.004646933 -0.002370663 0.007462766 -0.001197473 -0.003632795 0.001501760 -0.005446861 -0.000061098 -0.003278389 0.010652989 -0.006820736 0.026487169 0.005159883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.195528212850 -886.195576572969 -0.000048360119 -886.195570100281 0.000006472688 -886.195569888806 0.000000211475 -886.195570866645 -0.000000977839 -886.195570970187 -0.000000103542 -886.195570982345 -0.000000012158 -886.195570982908 -0.000000000563 -886.195570983057 -0.000000000149 -886.195570983078 -0.000000000021 -886.195570983 10 8.815351731282e+02 -5.589639419090e+03 2.057344171217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755310 -13.988794 -13.986360 -9.939907 -9.936379 -9.918989 -9.916790 -9.916048 -9.912222 -9.911502 -9.907344 -9.902462 -9.902387 -9.901722 -9.899083 -9.898976 -9.888710 -9.888644 -9.883600 -9.883071 -9.882984 -0.920658 -0.855685 -0.821739 -0.770311 -0.741012 -0.692848 -0.689310 -0.671848 -0.670377 -0.661368 -0.643458 -0.601821 -0.576976 -0.557192 -0.550255 -0.542543 -0.525138 -0.515553 -0.500060 -0.478942 -0.460362 -0.448086 -0.441909 -0.417844 -0.416370 -0.410043 -0.405664 -0.405257 -0.398546 -0.390385 -0.386725 -0.376188 -0.373508 -0.367314 -0.360427 -0.349159 -0.344007 -0.337356 -0.332127 -0.326841 -0.320776 -0.316939 -0.311578 -0.303350 -0.301191 -0.296436 -0.291286 -0.289552 -0.287648 -0.271130 -0.268468 -0.262202 -0.248225 -0.221708 -0.218021 -0.215717 -0.165310 -0.160362 -0.034871 -0.033932 0.037181 0.063887 0.070539 0.088732 0.090020 0.090981 0.097149 0.100367 0.106614 0.108406 0.119250 0.123756 0.125477 0.127269 0.131818 0.133072 0.136410 0.143363 0.143845 0.151544 0.152355 0.157480 0.159571 0.163325 0.168018 0.175011 0.176794 0.181501 0.184690 0.186071 0.191350 0.193511 0.198361 0.202467 0.205117 0.206481 0.215808 0.219078 0.226216 0.232471 0.235161 0.236264 0.242855 0.247757 0.249797 0.260525 0.266965 0.268165 0.274334 0.283457 0.290992 0.294632 0.300154 0.308834 0.311031 0.315957 0.320538 0.326965 0.335280 0.338932 0.347756 0.353845 0.354710 0.360449 0.372712 0.372772 0.374164 0.379427 0.386361 0.390212 0.396965 0.399478 0.412168 0.418320 0.421133 0.432004 0.434688 0.441718 0.445749 0.456456 0.463273 0.465840 0.471434 0.486705 0.490738 0.491897 0.498935 0.520148 0.524919 0.535008 0.546504 0.550613 0.579968 0.583291 0.598520 0.602190 0.624907 0.630925 0.643455 0.668015 0.673248 0.676556 0.704282 0.709287 0.730270 0.754683 0.781332 0.795307 0.809872 0.824047 0.853230 0.859464 0.862266 0.869094 0.883266 0.897514 0.909836 0.917021 0.919938 0.943835 0.952576 0.955117 0.962393 0.970525 0.983048 1.006716 1.012957 1.017839 1.024038 1.031497 1.045310 1.072269 1.075993 1.094132 1.097139 1.105289 1.108732 1.119787 1.123903 1.134755 1.152853 1.163575 1.178300 1.182908 1.195635 1.216378 1.227153 1.230747 1.260963 1.276382 1.291333 1.295010 1.328305 1.332853 1.354986 1.410073 1.423509 1.470053 1.492999 1.528028 1.550396 1.560784 1.635237 1.665410 22.344104 22.484510 22.521903 22.552871 22.559873 22.581394 22.589285 22.618169 22.630786 22.641239 22.656656 22.663108 22.693644 22.695903 22.699726 22.716255 22.744504 22.789563 31.543047 31.597463 41.481629 29.119260 22.049200 22.048576 15.960081 15.959563 15.957715 15.957221 15.957480 15.956769 15.956781 15.954808 15.955245 15.955324 15.956211 15.954093 15.954282 15.956427 15.956713 15.958574 15.957636 15.957700 2.538275 1.647831 1.737794 1.512829 1.380697 1.481283 1.426071 1.543927 1.626652 1.463554 1.580362 1.605669 1.413818 1.500262 1.400152 1.510287 1.487000 1.425349 1.227188 1.162168 1.022357 1.345433 1.197294 1.159789 1.165626 1.117792 1.326820 1.112637 1.226929 1.372586 1.219474 1.193527 1.124906 1.161351 1.187788 1.252208 1.194384 1.281117 1.245432 1.274771 1.250342 1.071792 1.324970 1.158246 1.393649 1.309640 1.457028 1.405292 1.247116 1.361927 1.744010 1.360810 1.405532 1.141846 1.221413 2.216117 1.702019 1.702793 1.456832 1.380521 1.496841 1.113248 1.436572 1.203724 1.265897 1.107013 1.554125 1.291514 1.067408 1.238054 1.281705 1.169439 1.282793 1.414442 1.246073 1.128368 1.255060 1.322124 1.278365 1.220626 1.267105 1.380023 1.216257 1.723145 1.355022 1.294147 1.190737 1.332368 1.522675 1.294987 1.433066 1.457161 1.236854 1.588024 1.395448 1.241878 1.410574 1.380441 1.178564 1.369943 1.279214 1.211017 1.500977 1.408939 1.450039 1.657120 1.388346 1.430123 1.358348 1.584599 1.275523 1.399593 1.564697 1.514970 1.636275 1.450908 1.671440 1.486685 1.550837 1.503756 1.978926 1.786816 2.110116 1.782885 1.733304 1.929704 1.934025 1.802973 1.682435 1.840110 1.825429 2.118109 2.196328 2.035354 2.148263 2.096749 2.153464 2.096718 1.849801 2.148643 2.051773 2.560000 2.524603 1.908577 2.166427 2.325063 2.007777 1.932889 2.158470 2.105216 2.298026 1.872384 2.151165 2.041278 2.151518 1.881164 2.144641 3.268594 1.833885 2.157641 2.342878 2.217326 2.477795 2.332684 2.245164 2.157371 1.941574 2.470851 2.613551 2.578926 2.816562 2.551165 2.374530 2.804785 2.549536 2.850477 2.809280 2.847232 2.886568 2.777882 2.957117 3.020012 2.758183 2.903085 2.788706 2.956222 2.961140 2.884390 3.055634 2.865304 2.887629 3.036263 2.653367 2.835806 2.782744 2.699898 2.718933 2.652456 2.682063 2.685043 2.682446 2.720163 2.666329 2.701958 2.707832 2.682943 2.747117 2.720143 2.822081 2.963081 2.960225 2.773905 2.848129 2.896027 2.948477 2.824855 2.777168 3.191900 2.903846 2.987863 3.472010 3.766079 4.425750 4.291464 57.408437 57.405353 57.415621 57.409053 57.407730 57.409091 57.412622 57.383616 57.412862 57.396112 57.384814 57.397438 57.396315 57.374060 57.394356 57.391238 57.392982 57.381993 80.072709 80.069460 105.852091 8.815351731282D+02 PT5331.900S 2017-11-20T17:20:27.000+01:00 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.430415 -0.162312 -0.081378 0.326982 -0.522980 -0.523837 -0.408497 -0.408486 -0.394694 -0.371231 -0.370258 0.439330 -0.401366 -0.407671 -0.340758 -0.339787 -0.346965 -0.296055 -0.296095 -0.339503 -0.243523 0.180976 0.224467 0.224383 0.181976 0.214613 0.188729 0.189026 0.215144 0.192099 0.198646 0.222877 0.191789 0.192524 0.222224 0.192497 0.196766 0.206596 0.189303 0.222155 0.222342 0.181093 0.224531 0.227855 0.228024 0.232705 0.193506 0.231851 0.330802 0.00000 -9.91899 -9.91679 -9.91605 -9.91222 -9.91150 -9.90734 -9.90246 -9.90239 -9.90172 -9.89908 -9.89898 -9.88871 -9.88864 -9.88360 -9.88307 -9.88298 -0.92066 -0.85568 -0.82174 -0.77031 -0.74101 -0.69285 -0.68931 -0.67185 -0.67038 -0.66137 -0.64346 -0.60182 -0.57698 -0.55719 -0.55026 -0.54254 -0.52514 -0.51555 -0.50006 -0.47894 -0.46036 -0.44809 -0.44191 -0.41784 -0.41637 -0.41004 -0.40566 -0.40526 -0.39855 -0.39038 -0.38672 -0.37619 -0.37351 -0.36731 -0.36043 -0.34916 -0.34401 -0.33736 -0.33213 -0.32684 -0.32078 -0.31694 -0.31158 -0.30335 -0.30119 -0.29644 -0.29129 -0.28955 -0.28765 -0.27113 -0.26847 -0.26220 -0.24823 -0.22171 -0.21802 -0.21572 -0.16531 -0.16036 -0.03487 -0.03393 0.03718 0.06389 0.07054 0.08873 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0.51982 0.29180 0.51245 0.27103 0.51493 0.29949 0.51491 0.29933 0.51254 0.27071 0.51398 0.29710 0.51555 0.28671 0.51049 0.27298 0.51864 0.28376 0.51861 0.28312 0.51045 0.27453 0.50904 0.30953 0.51705 0.28558 0.51565 0.27650 0.50968 0.30945 0.51902 0.26622 0.51882 0.26475 0.51068 0.32525 0.51418 0.26106 0.51679 0.26009 0.51675 0.26035 0.51580 0.24974 0.51739 0.29325 0.51611 0.25604 0.49111 0.17867 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.439978 -0.170069 -0.070839 0.338242 -0.523597 -0.527272 -0.398075 -0.398840 -0.393516 -0.373053 -0.371899 0.430610 -0.388941 -0.396392 -0.345794 -0.353819 -0.340187 -0.279792 -0.275054 -0.326834 -0.243387 0.187526 0.219514 0.218927 0.188381 0.216522 0.185578 0.185758 0.216751 0.188917 0.197747 0.216529 0.197599 0.198275 0.215024 0.181425 0.197368 0.207845 0.180871 0.214754 0.216428 0.164073 0.224753 0.223120 0.222905 0.234459 0.189367 0.227853 0.330213 0.00000 6.32041582e-01 6.62073220e-01 -2.21233919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6065 1.6828 -0.5623 2.3935 -147.6347 -125.9027 -119.9236 -11.8753 4.9906 -0.3983 -16.4810 5.2510 11.2300 -11.8753 4.9906 -0.3983 136.5255 -52.4760 2.2732 12.3295 73.6857 -22.5615 3.2408 -16.8063 -1.4959 3.5181 -7530.9981 -2832.8045 -974.1660 -307.1291 211.9929 57.6483 -8.3957 20.0331 -10.4544 -1459.1374 -1156.6409 -639.3161 -56.2207 13.5229 30.4812 0 -886.195571 6.509E-9 2.26E-5 -12.253247,3.9039846,8.3492624,-8.8290258,3.7103673,-0.2961265 C01 [X(C18H28N2O1)] 0.6320416 0.6620732 -0.2212339 @ -0.000023683 -0.000049681 0.000022836 -0.000029403 0.000022338 -0.000029348 0.000015692 -0.000045260 -0.000041176 0.000086511 -0.000057274 0.000007994 -0.000007851 -0.000037959 -0.000002179 -0.000044100 -0.000003066 0.000001702 -0.000030076 0.000029537 -0.000033028 -0.000023435 0.000027711 0.000028138 0.000015287 0.000022886 -0.000000391 -0.000051873 -0.000010745 -0.000025772 -0.000029684 -0.000027199 0.000065195 -0.000036906 0.000070363 0.000039464 0.000022306 -0.000018956 -0.000003873 0.000036985 -0.000012061 0.000010188 -0.000000342 -0.000013082 -0.000001579 0.000015893 -0.000017579 -0.000008750 -0.000107487 0.000032450 0.000015781 0.000005445 0.000018397 0.000005398 0.000003613 0.000005349 -0.000004564 0.000044094 0.000000640 -0.000005577 0.000001834 0.000001209 0.000012193 0.000023438 -0.000018300 0.000004164 0.000010499 0.000004998 0.000002194 0.000013828 0.000009302 -0.000002165 -0.000007039 0.000021240 0.000001051 0.000006919 -0.000001021 0.000009266 0.000007003 -0.000010533 0.000003295 0.000003898 -0.000004634 -0.000009133 0.000003266 -0.000005839 -0.000015223 -0.000010808 -0.000002738 -0.000001056 -0.000014186 -0.000003569 -0.000002217 0.000000856 0.000003491 0.000011543 -0.000002871 0.000011319 0.000007537 0.000009133 0.000006626 -0.000016882 0.000008692 0.000007214 -0.000006335 0.000000848 0.000009808 0.000001638 -0.000005981 -0.000005115 0.000005208 0.000000544 0.000000430 -0.000006396 -0.000003725 0.000013341 -0.000005853 0.000013720 0.000021810 -0.000014234 0.000005036 -0.000005483 -0.000001540 0.000014850 -0.000029199 0.000001143 0.000024102 0.000002703 0.000001716 0.000002934 0.000005778 0.000004552 0.000003228 0.000007171 0.000005590 0.000006607 -0.000005923 -0.000005701 0.000019978 -0.000006139 -0.000002312 0.000008248 0.000007214 0.000006375 -0.000005833 0.000028029 -0.000028875 260.2053999999998 AuxInfo=1/0/N:21,9,18,19,7,8,15,16,5,6,13,14,10,11,17,20,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3/rA:49ONNCCCCCCCCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s12;s3;s15;s16;s1s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000210779 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:21,9,18,19,7,8,15,16,5,6,13,14,10,11,17,20,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3/rA:49ONNCCCCCCCCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s12;s3;s15;s16;s1s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12119.inp" -scrdir="/scratch/" chk=000210779-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 000210779 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000352 0.000076 0.116233 0.024715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.058231e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1764.5645247275 266 616 266 79 79 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 0 260.2053999999998 AuxInfo=1/0/N:21,9,18,19,7,8,15,16,5,6,13,14,10,11,17,20,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3/rA:49ONNCCCCCCCCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s12;s3;s15;s16;s1s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.670937 0.000000 3.803827 2.916530 0.000000 8.157451 1.520242 4.405395 0.000000 8.785789 2.514944 5.242703 1.564370 0.000000 9.022938 2.515094 5.242231 1.563567 2.491424 0.000000 8.810496 3.027663 5.456152 2.595137 1.545427 2.951854 0.000000 9.054210 3.029655 5.458466 2.595089 2.950449 1.546001 2.536730 0.000000 9.572247 3.630321 6.118591 3.060638 2.551703 2.553703 1.544565 1.544630 0.000000 5.889693 1.485207 2.487609 2.551563 3.016555 3.886502 3.596738 4.366691 4.632551 0.000000 6.226259 1.485839 2.486311 2.554213 3.887562 3.013162 4.359988 3.589252 4.624709 2.416210 0.000000 8.594235 2.527036 4.942328 1.558334 2.574089 2.576491 3.965478 3.967537 4.482068 3.102050 3.115432 0.000000 4.485769 2.480633 1.482771 3.873997 4.306386 4.960549 4.461644 5.109137 5.410486 1.538586 2.869422 4.559187 0.000000 4.922962 2.480137 1.482582 3.874948 4.957160 4.305545 5.097183 4.456506 5.400486 2.869756 1.539084 4.569092 2.427991 0.000000 8.786683 3.356255 5.413590 2.598295 2.977531 3.864462 4.493077 5.135309 5.343356 3.316064 4.120531 1.422582 4.815936 5.405378 0.000000 9.068278 3.384619 5.459945 2.602612 3.855590 2.974585 5.131512 4.495572 5.337396 4.136770 3.372688 1.422446 5.433486 4.875470 2.426101 0.000000 2.489584 4.315971 1.478608 5.828632 6.572832 6.572838 6.590776 6.593682 7.217652 3.827126 3.824059 6.420933 2.474489 2.470861 6.852917 6.901253 0.000000 9.418551 4.582370 6.275665 3.904729 4.365815 5.017699 5.894471 6.401547 6.694256 4.438413 5.077335 2.475339 5.837997 6.341692 1.412028 2.811188 7.670349 0.000000 9.682352 4.603123 6.315577 3.907536 5.007997 4.367185 6.396186 5.899211 6.689708 5.082686 4.489484 2.474855 6.358447 5.894859 2.809982 1.412501 7.713480 2.433905 0.000000 1.472449 5.333440 2.509679 6.787261 7.449414 7.738325 7.614679 7.905500 8.432030 4.494150 4.945383 7.151178 3.185287 3.800307 7.317287 7.653483 1.542906 7.952474 8.263551 0.000000 9.854866 5.107195 6.693141 4.429376 5.225093 5.231569 6.728840 6.734526 7.286493 5.218995 5.241844 2.873103 6.545062 6.565792 2.450837 2.451752 8.077165 1.412943 1.412851 8.410567 0.000000 8.495404 2.818720 5.172964 2.225241 1.104356 3.484808 2.173672 3.980928 3.500202 2.738741 4.254726 2.830232 4.050345 5.200910 2.711992 4.240977 6.468662 4.055287 5.206764 7.143780 5.143159 0.000000 9.856155 3.455031 6.269728 2.166084 1.108473 2.699279 2.183462 3.305351 2.803482 4.024733 4.698793 2.752472 5.383542 5.905585 3.071835 3.894879 7.634003 4.317573 4.939100 8.497844 5.123177 1.765408 0.000000 10.062717 3.454839 6.268939 2.165105 2.699673 1.108418 3.308627 2.183456 2.806786 4.696360 4.023073 2.753458 5.907302 5.383461 3.917927 3.047587 7.633709 4.959670 4.303178 8.745740 5.128080 3.711951 2.431750 0.000000 8.919790 2.817287 5.169891 2.224027 3.484713 1.104357 3.981109 2.174167 3.501816 4.249455 2.733500 2.835151 5.201262 4.050489 4.247782 2.721271 6.466216 5.217820 4.068526 7.663074 5.156511 4.384622 3.712531 1.766410 0.000000 7.827323 2.682467 4.646126 2.850168 2.175250 3.370090 1.106871 2.823612 2.175360 3.065474 3.968651 4.286516 3.611483 4.404590 4.809041 5.448329 5.658191 6.216261 6.724728 6.696660 7.061724 2.516673 3.092525 4.004569 4.240403 0.000000 9.460073 4.022657 6.303153 3.543397 2.179603 3.949644 1.107849 3.502085 2.191439 4.341255 5.412345 4.750960 5.159005 6.089372 5.039587 5.991334 7.370407 6.400362 7.176332 8.299190 7.362034 2.466588 2.519138 4.116174 5.017051 1.786013 0.000000 9.847761 4.025389 6.307257 3.542916 3.947278 2.179695 3.501905 1.107884 2.191283 5.418950 4.334522 4.753265 6.103349 5.156534 5.999628 5.038682 7.375731 7.186666 6.403864 8.753944 7.370168 5.015737 4.111033 2.517487 2.468182 3.842546 4.350720 0.000000 8.115543 2.688147 4.651468 2.853189 3.372014 2.176336 2.824633 1.106887 2.174929 3.981316 3.056897 4.291637 4.423048 3.605425 5.444726 4.826301 5.663691 6.724772 6.233122 7.043363 7.070543 4.244689 4.004456 3.092946 2.515748 2.661101 3.842894 1.785431 0.000000 10.604164 4.405477 7.074522 3.497363 2.843951 2.847209 2.180048 2.180473 1.110307 5.407145 5.401892 4.692024 6.348092 6.340651 5.495046 5.478881 8.240235 6.767357 6.754456 9.420276 7.327027 3.815118 2.643998 2.649131 3.819290 3.088828 2.491428 2.491255 3.088671 0.000000 9.738471 4.358118 6.515214 4.051671 3.513772 3.514954 2.192210 2.191615 1.107281 5.283659 5.272896 5.530621 5.811844 5.798193 6.377755 6.374889 7.446994 7.749425 7.747315 8.715613 8.362522 4.342710 3.829030 3.831653 4.343036 2.491934 2.552528 2.551898 2.489653 1.781531 0.000000 5.963181 2.165732 2.765354 2.946555 3.579378 4.363858 4.473163 5.135533 5.498848 1.115883 2.709505 2.904856 2.171142 3.294207 2.841375 3.796744 4.111338 3.699990 4.477601 4.500835 4.446522 3.178242 4.428685 5.068276 4.589098 4.091517 5.182929 6.146499 4.842092 6.163126 6.250184 0.000000 6.521175 2.128110 3.423553 2.727337 2.572478 4.141513 3.099069 4.510343 4.401671 1.102763 3.381792 3.359197 2.152732 3.860264 3.299390 4.621211 4.618532 4.510155 5.553682 5.180037 5.518220 1.994552 3.575112 4.802186 4.744222 2.636567 3.616745 5.612559 4.270337 5.104545 5.033215 1.795454 0.000000 7.048210 2.129340 3.422694 2.731295 4.140926 2.569631 4.499702 3.086129 4.388729 3.382025 1.102576 3.379093 3.861565 2.153277 4.619984 3.360572 4.615223 5.564315 4.569138 5.856380 5.553395 4.747581 4.803587 3.574944 1.993145 4.252999 5.602126 3.604780 2.618747 5.095868 5.015420 3.727093 4.230355 0.000000 6.306164 2.166150 2.760457 2.950693 4.370396 3.573719 5.133999 4.464734 5.493500 2.707510 1.116004 2.921884 3.289205 2.171655 3.785190 2.905588 4.104694 4.477392 3.760266 4.966376 4.476160 4.601532 5.076426 4.425491 3.166715 4.834657 6.146383 5.173119 4.082102 6.160318 6.241918 2.520762 3.726212 1.795779 0.000000 4.791186 2.751678 2.156075 4.091303 4.291999 4.987272 4.050359 4.795426 4.937173 2.175200 3.307038 5.087583 1.121433 2.735463 5.452887 6.036343 2.788237 6.611911 7.102206 3.712626 7.364430 4.142858 5.400357 5.954957 5.337880 3.042429 4.684307 5.766715 4.022780 5.952243 5.147943 3.092836 2.451178 4.109149 4.003059 0.000000 4.119588 3.428728 2.123125 4.694087 4.953565 5.920954 5.170597 6.121694 6.282983 2.165158 3.858520 5.196064 1.105373 3.387741 5.172858 6.122535 2.695120 6.065821 6.895849 2.844400 6.879340 4.471290 6.003035 6.804376 6.203560 4.330037 5.712815 7.145933 5.480745 7.184279 6.672921 2.459770 2.477724 4.899315 4.083288 1.801654 0.000000 4.898981 3.431950 2.114155 4.701262 5.923007 4.959323 6.113385 5.169577 6.276752 3.857892 2.170277 5.215232 3.382542 1.106226 6.103719 5.247166 2.678006 6.889789 6.141035 3.932005 6.914731 6.207956 6.809271 6.010451 4.478871 5.464262 7.135310 5.714609 4.325468 7.182010 6.661092 4.086479 4.897781 2.486380 2.463124 3.748821 4.216010 0.000000 5.233771 2.749149 2.162309 4.088238 4.976939 4.289907 4.776264 4.043758 4.922046 3.308505 2.172449 5.092758 2.742748 1.120491 6.005885 5.504049 2.793547 7.082544 6.660832 4.288729 7.379915 5.329706 5.945892 5.398162 4.144487 3.997351 5.744290 4.682394 3.035420 5.939614 5.128973 4.007828 4.108321 2.447344 3.090631 2.572571 3.759827 1.803417 0.000000 8.681621 3.448550 5.452869 2.806901 2.641457 4.222722 4.078039 5.261765 5.178866 3.108623 4.502053 2.186700 4.581595 5.626395 1.094716 3.428390 6.832651 2.157904 3.904323 7.235278 3.429394 2.010226 2.828612 4.311354 4.811420 4.366869 4.441551 6.219534 5.540353 5.360523 6.146894 2.792041 2.745077 5.107842 4.344147 5.122099 4.809741 6.457000 6.123117 0.000000 9.187963 3.500290 5.537092 2.816307 4.213548 2.632168 5.260517 4.080956 5.169918 4.544439 3.198865 2.187970 5.689157 4.680306 3.429303 1.094852 6.921249 3.905619 2.157835 7.835957 3.429803 4.808760 4.277574 2.779196 2.019787 5.554775 6.211356 4.435762 4.395970 5.332543 6.143687 4.379948 5.131535 2.842067 2.885644 6.187584 6.511299 4.926806 5.211219 4.352019 0.000000 2.716972 4.595372 2.165442 6.104676 6.654833 6.778796 6.418440 6.551978 7.025848 4.143705 4.327071 6.917183 2.665168 2.942811 7.372688 7.527008 1.124302 8.321684 8.459004 2.188139 8.832619 6.569587 7.748304 7.852421 6.786310 5.394706 7.116509 7.323250 5.561946 8.097406 7.097023 4.664842 4.754916 5.034452 4.832227 2.515886 2.886992 3.314875 2.834367 7.232706 7.514440 0.000000 2.709170 4.815871 2.112097 6.299485 7.214533 6.848283 7.231445 6.862248 7.670447 4.591916 4.008403 6.858403 3.396163 2.549166 7.434232 7.138701 1.105637 8.196011 7.927816 2.153587 8.432068 7.233479 8.239646 7.928406 6.574599 6.337700 8.090713 7.519918 5.893288 8.689097 7.881280 4.824239 5.485132 4.616410 4.243222 3.675594 3.751488 2.293492 2.868491 7.547203 7.018642 1.789648 0.000000 9.768990 5.377943 6.879501 4.770727 4.986898 5.979432 6.493031 7.297225 7.437359 4.990566 5.968923 3.460468 6.327959 7.130752 2.173576 3.907376 8.209991 1.096256 3.431364 8.322921 2.179377 4.473838 4.916658 5.897626 6.260030 6.801738 6.859401 8.127778 7.611876 7.489140 8.469486 4.199059 4.911391 6.547275 5.369629 7.121080 6.379983 7.712492 7.880343 2.471938 5.001860 8.850394 8.815480 0.000000 10.219372 5.409900 6.944870 4.775149 5.967837 4.986150 7.291688 6.498217 7.430370 5.988128 5.059293 3.460065 7.167820 6.410652 3.906188 2.173830 8.282300 3.431187 1.096271 8.847700 2.178976 6.249098 5.868805 4.892016 4.488245 7.616576 8.115235 6.861448 6.824740 7.468574 8.466387 5.383707 6.547379 4.987430 4.277191 7.919397 7.740197 6.486680 7.194727 5.000579 2.471282 9.080266 8.366850 4.343580 0.000000 2.054825 5.534973 2.793826 6.916181 7.728464 7.880996 8.084172 8.235677 8.880331 4.731254 4.973322 7.056367 3.672226 3.983883 7.188194 7.399277 2.179214 7.649843 7.848771 1.100530 7.974004 7.424290 8.720671 8.852254 7.699402 7.253724 8.825000 9.062753 7.432739 9.817180 9.269644 4.494418 5.521147 5.881916 4.755429 4.413051 3.371571 3.925283 4.696479 7.232486 7.606115 3.100088 2.461568 8.014472 8.351136 0.000000 2.134414 5.260722 2.771597 6.644853 7.110686 7.755888 7.301228 7.944679 8.288738 4.174078 5.170322 6.990303 2.908787 4.222691 6.972541 7.659930 2.203075 7.618165 8.253622 1.110223 8.241124 6.660332 8.155491 8.710119 7.823663 6.393311 7.873461 8.878577 7.154998 9.246963 8.592786 4.165333 4.668969 6.172864 5.198880 3.460260 2.214689 4.592652 4.685471 6.747033 7.974247 2.593291 3.091544 7.872944 8.943748 1.793348 0.000000 10.506912 6.160793 7.546380 5.524944 6.287410 6.294397 7.803381 7.809695 8.367782 6.190458 6.214445 3.968829 7.458091 7.480853 3.446007 3.446743 8.876276 2.184123 2.183958 9.088976 1.095730 6.150888 6.140422 6.145832 6.165321 8.138264 8.402574 8.411824 8.147745 8.372317 9.448657 5.334911 6.490192 6.527471 5.365430 8.331932 7.710837 7.749437 8.349574 4.332694 4.332632 9.690727 9.201569 2.518747 2.518025 8.558234 8.920612 0.000000 0.990994 6.793944 4.047228 8.292919 8.792540 9.124467 8.652985 8.998968 9.409909 6.025005 6.482076 8.885306 4.529114 5.124918 9.100788 9.462421 2.674297 9.845462 10.181529 2.022591 10.368916 8.509741 9.887320 10.176401 9.101461 7.617021 9.238793 9.790273 8.027925 10.469940 9.472603 6.260855 6.550747 7.275893 6.716836 4.607315 4.169563 5.222032 5.234937 8.908151 9.561893 2.472404 3.010544 10.197435 10.770780 2.884720 2.421843 11.082203 0.000000 C18H28N2O 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 0 260.2053999999998 AuxInfo=1/0/N:21,9,18,19,7,8,15,16,5,6,13,14,10,11,17,20,12,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,17.3/rA:49ONNCCCCCCCCC3CCC3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s12;s3;s15;s16;s1s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3877361 0.1897208 0.1499443 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= 16653 NPrTT= 83146 LenC2= 14888 LenP2D= 46988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.22D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 255 256 256 256 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -885.813850919428 -885.922550234014 -0.108699314585 -886.183789104469 -0.261238870455 -886.188029062811 -0.004239958342 -886.195388097320 -0.007359034510 -886.195590713315 -0.000202615995 -886.195609545316 -0.000018832000 -886.195608180635 0.000001364681 -886.195608741934 -0.000000561299 -886.195608744036 -0.000000002102 -886.195608908741 -0.000000164705 -886.195608919686 -0.000000010945 -886.195608920258 -0.000000000572 -886.195608920373 -0.000000000115 -886.195608920342 0.000000000031 -886.195608920 15 8.815349098843e+02 -5.589639173591e+03 2.057344130059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284820. IVT= 234556 IEndB= 234556 NGot= 939524096 MDV= 308756225 LenX= 308756225 LenY= 308685028 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= 35511 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640064476. 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= 35511 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= 1.48D-14 1.00D-09 XBig12= 2.69D+02 7.41D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 5.13D+01 1.83D+00. 147 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.47D-01 5.82D-02. 147 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.69D-05 5.54D-04. 70 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 5.79D-09 5.85D-06. 3 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 3.92D-13 3.64D-08. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 4.54D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 664 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.679 -18.575 221.433 3.350 0.633 185.970 300.821 -40.839 371.536 9.676 1.512 361.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5865.300S 2017-11-20T17:45:06.000+01:00 -18.75531 -13.98878 -13.98638 -9.93992 -9.93638 -9.91899 -9.91679 -9.91605 -9.91223 -9.91151 -9.90735 -9.90246 -9.90239 -9.90172 -9.89908 -9.89898 -9.88872 -9.88864 -9.88360 -9.88307 -9.88298 -0.92066 -0.85569 -0.82174 -0.77031 -0.74101 -0.69285 -0.68931 -0.67185 -0.67038 -0.66137 -0.64346 -0.60182 -0.57698 -0.55719 -0.55025 -0.54254 -0.52514 -0.51555 -0.50006 -0.47895 -0.46036 -0.44809 -0.44191 -0.41785 -0.41637 -0.41005 -0.40566 -0.40526 -0.39855 -0.39038 -0.38673 -0.37619 -0.37351 -0.36731 -0.36043 -0.34916 -0.34401 -0.33736 -0.33213 -0.32684 -0.32078 -0.31694 -0.31158 -0.30335 -0.30119 -0.29643 -0.29129 -0.28955 -0.28765 -0.27113 -0.26847 -0.26220 -0.24822 -0.22170 -0.21802 -0.21572 -0.16530 -0.16037 -0.03487 -0.03393 0.03718 0.06389 0.07053 0.08873 0.09001 0.09098 0.09715 0.10036 0.10661 0.10840 0.11924 0.12375 0.12548 0.12727 0.13181 0.13308 0.13641 0.14336 0.14384 0.15155 0.15235 0.15748 0.15956 0.16333 0.16802 0.17501 0.17679 0.18149 0.18469 0.18607 0.19135 0.19351 0.19836 0.20247 0.20511 0.20648 0.21580 0.21907 0.22622 0.23246 0.23516 0.23625 0.24285 0.24775 0.24980 0.26052 0.26695 0.26817 0.27433 0.28345 0.29097 0.29463 0.30015 0.30883 0.31103 0.31595 0.32054 0.32696 0.33527 0.33895 0.34775 0.35384 0.35471 0.36045 0.37271 0.37277 0.37415 0.37942 0.38635 0.39021 0.39696 0.39947 0.41216 0.41829 0.42112 0.43199 0.43469 0.44167 0.44574 0.45645 0.46326 0.46584 0.47143 0.48668 0.49073 0.49188 0.49890 0.52013 0.52490 0.53499 0.54649 0.55059 0.57994 0.58326 0.59851 0.60216 0.62490 0.63093 0.64348 0.66800 0.67324 0.67654 0.70428 0.70927 0.73027 0.75470 0.78130 0.79531 0.80987 0.82402 0.85322 0.85947 0.86225 0.86909 0.88328 0.89751 0.90984 0.91702 0.91994 0.94384 0.95257 0.95513 0.96239 0.97053 0.98303 1.00672 1.01296 1.01785 1.02402 1.03150 1.04531 1.07224 1.07600 1.09412 1.09716 1.10530 1.10873 1.11979 1.12390 1.13476 1.15285 1.16357 1.17830 1.18291 1.19564 1.21638 1.22715 1.23075 1.26097 1.27639 1.29134 1.29501 1.32831 1.33285 1.35498 1.41007 1.42350 1.47007 1.49299 1.52803 1.55039 1.56078 1.63526 1.66543 22.34410 22.48451 22.52190 22.55287 22.55987 22.58139 22.58928 22.61816 22.63079 22.64124 22.65665 22.66310 22.69364 22.69591 22.69972 22.71625 22.74450 22.78956 31.54306 31.59745 41.48162 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.439979 -0.169794 -0.070803 0.337805 -0.523391 -0.527035 -0.398192 -0.399005 -0.393425 -0.373242 -0.372088 0.430549 -0.388866 -0.396418 -0.345779 -0.353713 -0.340267 -0.279763 -0.275027 -0.326785 -0.243445 0.187478 0.219511 0.218936 0.188360 0.216550 0.185591 0.185782 0.216772 0.188898 0.197736 0.216594 0.197632 0.198347 0.215082 0.181395 0.197367 0.207848 0.180893 0.214755 0.216387 0.164078 0.224770 0.223110 0.222897 0.234444 0.189365 0.227875 0.330216 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C C C C C C C C C -0.109764 -0.169794 -0.070803 0.337805 -0.116402 -0.119739 0.003949 0.003549 -0.006792 0.040984 0.041340 0.430549 -0.010104 -0.007676 -0.131024 -0.137326 0.048580 -0.056654 -0.052131 0.097024 -0.015570 0.00000 5.76951767e-01 7.08553102e-01 -2.26662839e-01 2.09678617e+02 -1.85751920e+01 2.21432673e+02 3.35029721e+00 6.33185922e-01 1.85970350e+02 -10.5109 -8.1737 0.0001 0.0003 0.0005 6.8502 15.3830 26.4939 52.0903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0330 26.1403 51.9622 65.4506 72.9377 76.8126 94.0710 145.0815 158.3445 170.4124 210.6451 224.7109 244.3577 270.3427 287.7563 290.9245 309.2948 313.1628 325.1591 347.0233 369.9562 401.5452 404.2912 420.9200 423.0226 460.5831 484.0338 499.8028 502.8194 557.7329 598.2581 618.3123 628.9626 683.3259 705.8902 758.4389 778.8919 780.3418 785.3416 800.6654 838.8993 850.2819 852.0491 875.2569 893.5620 913.4965 926.1102 926.5433 945.9711 961.0038 965.7867 975.1921 991.1798 993.5875 1004.5208 1007.9980 1032.4011 1042.4323 1051.6870 1060.3748 1063.7379 1077.5252 1082.0957 1084.0732 1101.4738 1104.6671 1130.8319 1135.1461 1144.4681 1148.1411 1160.6681 1173.0827 1177.6482 1195.8837 1196.4176 1204.2057 1228.5717 1258.4932 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