Gaussian 09 GINC-KIMIK2022 CBGUSER 000052666 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.18459999999993 0 1 AuxInfo=1/0/N:14,15,16,17,18,7,8,5,6,9,10,12,13,4,11,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:50NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s3;s4;s1s9;s1s10;s11;s11;s11;s2;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27999.inp" -scrdir="/scratch/" chk=000052666.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 000052666 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 12 13 17 18 5 6 9 10 7 8 11 19 7 20 21 8 22 23 24 25 26 27 12 28 29 13 30 31 14 15 16 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4374 1.4671 1.4671 1.4624 1.4612 1.5513 1.5491 1.5505 1.5499 1.5322 1.532 1.5277 1.0997 1.5299 1.0952 1.0987 1.5286 1.0987 1.0975 1.092 1.0953 1.095 1.0925 1.5332 1.0952 1.0993 1.5319 1.0991 1.0975 1.5379 1.538 1.538 1.0955 1.0977 1.0979 1.0955 1.0946 1.0967 1.0957 1.0926 1.0925 1.0985 1.0957 1.0967 1.0946 1.0972 1.0976 1.0954 1.0974 1.0956 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 2 2 12 1 1 17 5 5 5 6 6 9 7 7 7 8 8 11 3 3 3 7 7 20 3 3 3 8 8 22 4 4 4 5 5 24 4 4 4 6 6 26 3 3 3 12 12 28 3 3 3 13 13 30 4 4 4 14 14 15 1 1 1 9 9 32 1 1 1 10 10 34 11 11 11 36 36 37 11 11 11 39 39 40 11 11 11 42 42 43 2 2 2 45 45 46 2 2 2 48 48 49 1 1 1 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 13 13 17 18 18 6 9 10 9 10 10 8 11 19 11 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 15 16 15 16 16 9 32 33 32 33 33 10 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 108.1985 108.205 111.1904 108.9216 108.1051 110.9023 108.523 111.9435 109.9644 110.2218 108.5147 107.619 111.0738 110.7067 107.608 110.7094 107.6179 109.0015 113.6533 111.364 109.0106 108.6259 108.0238 105.8181 113.4922 109.273 110.2607 108.3767 109.0571 106.1 111.8645 112.7564 110.8648 107.5447 106.7373 106.742 111.6158 111.0251 112.6762 106.8055 107.5137 106.8926 113.1566 111.422 109.1036 108.7723 108.2427 105.8385 113.1355 109.3576 110.2534 108.5014 109.1927 106.147 109.7395 109.7478 109.7424 109.1976 109.1937 109.2022 110.8402 112.0243 111.9531 104.1469 110.2188 107.3303 110.6517 111.9572 112.3437 110.2221 103.8829 107.4474 112.7011 110.681 111.3822 106.1044 108.449 107.2376 113.8573 113.8867 109.0826 108.8375 105.2391 105.2317 111.3779 110.6818 112.7051 107.2428 108.4533 106.0943 113.0262 110.2418 112.3436 107.0782 109.7206 103.9138 113.2498 112.4512 110.1664 109.9181 106.8216 103.6549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 12 12 13 13 2 2 2 13 13 13 2 2 2 12 12 12 1 1 1 18 18 18 1 1 1 17 17 17 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 8 8 8 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 7 8 8 8 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 15 15 15 16 16 16 4 4 4 14 14 14 16 16 16 4 4 4 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 18 17 18 9 32 33 9 32 33 10 34 35 10 34 35 45 46 47 45 46 47 48 49 50 48 49 50 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 14 15 16 14 15 16 14 15 16 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -59.9955 179.4152 179.4292 58.84 -178.3818 65.7633 -54.8673 -59.6855 -175.5403 63.8291 178.6205 55.237 -65.7758 59.928 -63.4554 175.5318 -47.0038 -166.7945 77.823 71.8498 -47.9409 -163.3234 46.5051 -78.8559 166.0646 -72.8398 161.7993 46.7198 -52.8148 -175.89 67.7279 69.0552 -54.02 -170.4021 -171.371 65.5538 -50.8282 53.3913 -67.6829 176.071 -69.525 169.4009 53.1548 172.8598 51.7856 -64.4605 70.3903 -52.5515 -169.0488 -168.7191 68.3391 -48.1582 -50.5518 -173.4936 70.0091 -71.2934 167.6512 51.3028 170.1454 49.09 -67.2584 50.8826 -70.1728 173.4788 -53.7866 67.5829 -172.8011 -177.2089 -55.8394 63.7766 63.7686 -174.8619 -55.246 54.3028 173.3467 -66.7868 177.7235 -63.2326 56.634 -63.2463 55.7976 175.6641 -58.1743 61.8259 -178.1664 178.1934 -61.8064 58.2013 60.0027 -179.9971 -59.9894 54.5458 -69.7868 175.9734 179.1084 54.7757 -59.464 -66.551 169.1164 54.8766 -55.6714 -177.1923 68.3763 65.9048 -55.616 -170.0474 -179.013 59.4661 -54.9653 56.16 176.8072 -68.3456 -179.4426 -58.7955 56.0518 -64.8889 55.7583 170.6056 -56.7444 67.6356 -177.5181 64.7941 -170.8259 -55.9796 -179.9286 -55.5486 59.2977 70.6525 -170.7073 -51.5006 -49.6824 68.9578 -171.8355 -169.0216 -50.3814 68.8253 62.6934 -62.8965 179.8941 -176.9768 57.4334 -59.7761 -57.6428 176.7673 59.5579 51.3799 170.5908 -70.7786 -68.9442 50.2666 168.8972 171.7194 -69.0697 49.5609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 14878 NPrTT= 72864 LenC2= 13355 LenP2D= 42489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.22D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00188 0.00272 0.00296 0.00448 0.00490 0.00539 0.00574 0.00633 0.00680 0.00791 0.00997 0.01204 0.01628 0.01802 0.02107 0.02215 0.03174 0.03451 0.03597 0.03740 0.03926 0.04294 0.04400 0.04488 0.04584 0.04728 0.04764 0.04848 0.04903 0.04974 0.05060 0.05164 0.05246 0.05344 0.05399 0.05507 0.05523 0.05529 0.05559 0.05639 0.05804 0.05880 0.05898 0.06052 0.06813 0.06991 0.07163 0.07538 0.07592 0.07671 0.07845 0.08291 0.08367 0.08466 0.08490 0.08674 0.08748 0.09042 0.09124 0.09160 0.09342 0.09677 0.10750 0.12312 0.12359 0.12728 0.13975 0.14220 0.14621 0.14847 0.15102 0.15428 0.15532 0.15732 0.15827 0.15965 0.15998 0.15999 0.16001 0.16006 0.16012 0.16047 0.16075 0.16263 0.16410 0.16857 0.17445 0.18881 0.20773 0.22869 0.23378 0.25909 0.26460 0.26866 0.27279 0.27541 0.27977 0.28234 0.28551 0.28728 0.28878 0.29224 0.29974 0.30562 0.31407 0.31753 0.33244 0.33506 0.33702 0.33766 0.33797 0.33811 0.33833 0.33860 0.33936 0.33946 0.33957 0.33963 0.33992 0.34041 0.34047 0.34084 0.34129 0.34162 0.34164 0.34186 0.34211 0.34226 0.34266 0.34274 0.34320 0.34374 0.34492 0.34524 0.34617 0.34743 0.35586 0.35720 0.36557 0.37861 0.39448 0.43487 0.75856 RFO could not converge Lambda in 999 iterations. 1 2 0.00000251 0.00000000 0.00000000 0.00000000 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 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.89772 2.82773 2.83266 2.81416 2.81891 2.94330 2.93918 2.94024 2.93521 2.93563 2.93492 2.98344 2.10847 2.92609 2.09157 2.09963 2.92373 2.10082 2.09641 2.09475 2.08989 2.08994 2.09444 2.91478 2.09079 2.09532 2.91355 2.09566 2.09541 2.93900 2.93554 2.93959 2.08280 2.11239 2.10874 2.08354 2.08745 2.09109 2.09243 2.08890 2.08885 2.09127 2.09242 2.09100 2.08736 2.10902 2.08518 2.08112 2.10632 2.08119 2.08521 1.90249 1.87343 1.88246 1.91175 1.88040 1.88446 1.88233 1.95965 1.93494 1.93017 1.90153 1.85500 1.90068 1.98996 1.86352 1.99123 1.86369 1.84526 1.98402 1.93123 1.88447 1.90817 1.89631 1.85471 1.98741 1.89155 1.90756 1.89537 1.91728 1.86020 1.95964 1.91372 1.92608 1.91194 1.89220 1.85735 1.95134 1.92713 1.91338 1.89616 1.91332 1.86019 1.98719 1.94323 1.89172 1.88645 1.88654 1.86405 1.98551 1.89958 1.91923 1.88875 1.89554 1.87170 1.91604 1.95812 1.91458 1.89843 1.87757 1.89723 1.93335 1.90094 1.93115 1.87747 1.93996 1.87896 1.93143 1.92500 1.90124 1.94507 1.88478 1.87448 1.95635 1.92520 1.93845 1.87452 1.88529 1.88117 1.94892 1.95029 1.92195 1.88685 1.87694 1.87582 1.93811 1.92488 1.95651 1.88178 1.88527 1.87446 1.97004 1.87754 1.93909 1.89818 1.90536 1.87039 1.96137 1.93804 1.88497 1.89966 1.90740 1.86999 -0.98021 -3.02589 -3.01474 1.22277 -3.09681 1.12483 -0.93724 -1.06804 -3.12959 1.09152 3.11990 0.95948 -1.09373 1.07224 -1.08819 -3.14139 -0.87807 -2.97217 1.26890 1.16506 -0.92904 -2.97116 0.91472 -1.21776 3.01995 -1.14859 3.00211 0.95663 -0.92491 -3.07988 1.18029 1.20593 -0.94904 -2.97205 -3.00531 1.12291 -0.90011 0.93544 -1.17577 3.08666 -1.21349 2.95848 0.93773 3.03697 0.92576 -1.09500 1.22866 -0.90924 -2.95456 -2.95112 1.19416 -0.85115 -0.88975 -3.02765 1.21022 -1.24014 2.93578 0.89024 2.97423 0.86696 -1.17858 0.89401 -1.21326 3.02438 -0.95821 1.17140 -3.07133 3.07922 -1.07435 0.96610 1.04816 -3.10541 -1.06496 0.96179 3.07508 -1.16377 -3.07635 -0.96306 1.08127 -1.04447 1.06882 3.11316 -1.00878 1.10424 -3.06844 3.07542 -1.09474 1.01577 1.03287 -3.13729 -1.02679 0.98063 -1.14999 3.11312 -3.13506 1.01750 -1.00258 -1.11789 3.03467 1.01459 -0.99555 -3.12670 1.13004 1.11352 -1.01763 -3.04407 -3.14148 1.01056 -1.01588 1.02451 3.10029 -1.12999 -3.08988 -1.01410 1.03880 -1.07837 0.99742 3.05032 -1.03300 1.11584 -3.11252 1.08033 -3.05401 -0.99919 3.10676 -1.02758 1.02724 1.18293 -3.01239 -0.92780 -0.96567 1.12220 -3.07639 -3.01777 -0.92990 1.15469 1.04780 -1.06808 3.13171 -3.11225 1.05505 -1.02834 -1.07268 3.09463 1.01123 0.94291 3.02784 -1.16766 -1.14051 0.94442 3.03210 3.08979 -1.10846 0.97922 -0.00001 0.00003 0.00000 0.00006 -0.00007 0.00012 -0.00005 0.00007 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00004 0.00007 -0.00007 0.00003 0.00009 -0.00007 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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1.98719 1.94323 1.89172 1.88644 1.88654 1.86405 1.98551 1.89958 1.91923 1.88875 1.89554 1.87170 1.91604 1.95812 1.91458 1.89843 1.87757 1.89723 1.93335 1.90094 1.93115 1.87747 1.93996 1.87896 1.93143 1.92500 1.90124 1.94507 1.88479 1.87448 1.95635 1.92520 1.93845 1.87452 1.88529 1.88117 1.94892 1.95029 1.92195 1.88685 1.87694 1.87582 1.93811 1.92488 1.95651 1.88178 1.88527 1.87446 1.97004 1.87754 1.93909 1.89818 1.90536 1.87039 1.96137 1.93804 1.88497 1.89966 1.90740 1.86999 -0.98021 -3.02589 -3.01474 1.22277 -3.09681 1.12483 -0.93724 -1.06804 -3.12959 1.09152 3.11990 0.95948 -1.09373 1.07224 -1.08819 -3.14139 -0.87807 -2.97217 1.26890 1.16506 -0.92904 -2.97116 0.91472 -1.21776 3.01994 -1.14859 3.00211 0.95663 -0.92491 -3.07988 1.18029 1.20593 -0.94904 -2.97205 -3.00531 1.12291 -0.90011 0.93544 -1.17577 3.08666 -1.21349 2.95848 0.93773 3.03697 0.92576 -1.09500 1.22866 -0.90924 -2.95456 -2.95112 1.19416 -0.85115 -0.88975 -3.02765 1.21022 -1.24014 2.93578 0.89024 2.97423 0.86696 -1.17858 0.89401 -1.21326 3.02438 -0.95821 1.17140 -3.07133 3.07922 -1.07435 0.96610 1.04816 -3.10541 -1.06496 0.96179 3.07508 -1.16377 -3.07635 -0.96306 1.08128 -1.04447 1.06882 3.11316 -1.00879 1.10424 -3.06844 3.07542 -1.09474 1.01576 1.03286 -3.13729 -1.02679 0.98063 -1.14999 3.11311 -3.13506 1.01750 -1.00258 -1.11789 3.03467 1.01459 -0.99555 -3.12670 1.13004 1.11352 -1.01763 -3.04407 -3.14148 1.01056 -1.01588 1.02451 3.10029 -1.12999 -3.08989 -1.01410 1.03880 -1.07837 0.99741 3.05032 -1.03300 1.11584 -3.11252 1.08033 -3.05401 -0.99919 3.10677 -1.02758 1.02725 1.18293 -3.01239 -0.92780 -0.96567 1.12220 -3.07639 -3.01776 -0.92990 1.15470 1.04780 -1.06808 3.13171 -3.11225 1.05505 -1.02834 -1.07268 3.09463 1.01123 0.94291 3.02784 -1.16766 -1.14051 0.94442 3.03210 3.08980 -1.10846 0.97923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000021 0.000012 0.000003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.778911e-12 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 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 12 13 17 18 5 6 9 10 7 8 11 19 7 20 21 8 22 23 24 25 26 27 12 28 29 13 30 31 14 15 16 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.5334 1.4964 1.499 1.4892 1.4917 1.5575 1.5553 1.5559 1.5532 1.5535 1.5531 1.5788 1.1158 1.5484 1.1068 1.1111 1.5472 1.1117 1.1094 1.1085 1.1059 1.1059 1.1083 1.5424 1.1064 1.1088 1.5418 1.109 1.1088 1.5552 1.5534 1.5556 1.1022 1.1178 1.1159 1.1026 1.1046 1.1066 1.1073 1.1054 1.1054 1.1067 1.1073 1.1065 1.1046 1.116 1.1034 1.1013 1.1146 1.1013 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 2 2 12 1 1 17 5 5 5 6 6 9 7 7 7 8 8 11 3 3 3 7 7 20 3 3 3 8 8 22 4 4 4 5 5 24 4 4 4 6 6 26 3 3 3 12 12 28 3 3 3 13 13 30 4 4 4 14 14 15 1 1 1 9 9 32 1 1 1 10 10 34 11 11 11 36 36 37 11 11 11 39 39 40 11 11 11 42 42 43 2 2 2 45 45 46 2 2 2 48 48 49 1 1 1 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 13 13 17 18 18 6 9 10 9 10 10 8 11 19 11 19 19 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 15 16 15 16 16 9 32 33 32 33 33 10 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 109.0047 107.3396 107.8568 109.535 107.7391 107.9714 107.8497 112.2797 110.8638 110.5908 108.9495 106.2835 108.901 114.0162 106.7717 114.0891 106.7815 105.7256 113.676 110.6514 107.9721 109.3302 108.6504 106.2669 113.8699 108.3778 109.2954 108.5969 109.8519 106.5814 112.279 109.6479 110.3562 109.5461 108.4149 106.4183 111.8038 110.4166 109.6288 108.6422 109.6253 106.5809 113.8576 111.339 108.3877 108.0854 108.0907 106.8025 113.7615 108.8382 109.9636 108.2171 108.6065 107.2407 109.7808 112.1918 109.6976 108.772 107.5767 108.7032 110.7727 108.9156 110.6465 107.5709 111.1516 107.6563 110.663 110.2942 108.9331 111.4444 107.9902 107.3999 112.0906 110.3057 111.0648 107.4018 108.0193 107.783 111.6648 111.7435 110.1198 108.1085 107.5409 107.4768 111.0453 110.2874 112.0995 107.818 108.0182 107.3987 112.8751 107.5753 111.1018 108.7579 109.1692 107.1653 112.3784 111.0414 108.0006 108.8425 109.286 107.1424 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 12 12 13 13 2 2 2 13 13 13 2 2 2 12 12 12 1 1 1 18 18 18 1 1 1 17 17 17 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 8 8 8 11 11 11 19 19 19 7 7 7 11 11 11 19 19 19 7 7 7 8 8 8 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 15 15 15 16 16 16 4 4 4 14 14 14 16 16 16 4 4 4 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 18 17 18 9 32 33 9 32 33 10 34 35 10 34 35 45 46 47 45 46 47 48 49 50 48 49 50 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 5 24 25 5 24 25 5 24 25 6 26 27 6 26 27 6 26 27 14 15 16 14 15 16 14 15 16 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 1 32 33 1 32 33 1 32 33 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -56.162 -173.3706 -172.732 70.0594 -177.4341 64.4478 -53.7 -61.1944 -179.3125 62.5396 178.7574 54.974 -62.666 61.4348 -62.3486 -179.9886 -50.3098 -170.2928 72.7024 66.7528 -53.2302 -170.235 52.4096 -69.7725 173.0301 -65.8095 172.0084 54.811 -52.9933 -176.4641 67.6257 69.0948 -54.376 -170.2861 -172.1914 64.3378 -51.5724 53.5969 -67.3666 176.8529 -69.5279 169.5086 53.7281 174.0054 53.0419 -62.7386 70.397 -52.0958 -169.2838 -169.0866 68.4205 -48.7675 -50.9787 -173.4716 69.3404 -71.0546 168.2078 51.0068 170.4109 49.6733 -67.5277 51.2231 -69.5145 173.2845 -54.9012 67.1165 -175.9742 176.4263 -61.556 55.3533 60.0551 -177.9271 -61.0179 55.1063 176.1889 -66.6793 -176.2619 -55.1793 61.9525 -59.8437 61.239 178.3707 -57.7991 63.2686 -175.8086 176.2087 -62.7237 58.1992 59.179 -179.7534 -58.8305 56.1862 -65.8895 178.3684 -179.6258 58.2985 -57.4436 -64.0506 173.8737 58.1316 -57.041 -179.1469 64.7466 63.8001 -58.3058 -174.4123 -179.9935 57.9006 -58.2058 58.7 177.6336 -64.7436 -177.0374 -58.1038 59.519 -61.7859 57.1477 174.7705 -59.1868 63.9328 -178.3345 61.8984 -174.9819 -57.2493 178.0045 -58.8759 58.8568 67.7767 -172.5974 -53.1589 -55.3286 64.2972 -176.2643 -172.9052 -53.2794 66.1591 60.0345 -61.1964 179.4339 -178.319 60.4501 -58.9195 -61.46 177.3091 57.9395 54.0246 173.4824 -66.9022 -65.3466 54.1113 173.7266 177.0322 -63.51 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:14,15,16,17,18,7,8,5,6,9,10,12,13,4,11,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:50NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s3;s4;s1s9;s1s10;s11;s11;s11;s2;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.437389 0.000000 2.972662 4.287798 0.000000 5.839947 7.022229 3.018535 0.000000 3.759871 4.781719 1.551345 2.536603 0.000000 4.313489 5.706533 1.549109 2.531636 2.516611 0.000000 4.951099 5.947968 2.579098 1.532226 1.529914 2.948616 0.000000 5.377390 6.708909 2.573769 1.532026 2.949395 1.528617 2.526447 0.000000 2.470523 3.726663 1.550532 3.769292 2.570717 2.542513 3.181827 3.148822 0.000000 2.466679 3.723852 1.549887 4.386011 2.539829 2.515298 3.922008 3.903820 2.502218 0.000000 7.097181 8.222549 4.422358 1.527663 3.884844 3.881346 2.517292 2.517167 4.867577 5.864484 0.000000 1.467131 2.352824 2.573781 4.982627 3.188467 3.917806 4.019707 4.612249 1.533151 2.898430 6.056142 0.000000 1.467089 2.352887 2.571920 5.445257 3.159653 3.899889 4.604570 5.138563 2.900311 1.531939 6.853749 2.420925 0.000000 7.874132 8.855227 5.325361 2.507198 4.373596 5.038822 2.943419 3.872726 5.869925 6.679827 1.537940 6.838195 7.517861 0.000000 6.986001 8.036469 4.702360 2.507379 4.360931 4.362429 2.982260 2.981994 4.639729 6.246145 1.538005 5.744258 7.061865 2.507250 0.000000 8.147175 9.379695 5.323064 2.507267 5.043821 4.368364 3.872936 2.943723 5.852599 6.669462 1.537970 7.200126 7.853987 2.507162 2.507347 0.000000 2.359630 1.462368 5.134530 7.722971 5.725812 6.462406 6.672710 7.306895 4.164971 4.826242 8.772302 2.746600 3.650776 9.479111 8.335820 9.932718 0.000000 2.346605 1.461192 5.111423 8.002969 5.685184 6.429939 7.014003 7.625776 4.816825 4.135000 9.313384 3.641917 2.718410 9.952338 9.265793 10.389558 2.407971 0.000000 6.278339 7.462786 3.377294 1.099714 2.779677 2.769882 2.139283 2.139238 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4.161496 3.137082 3.751102 5.360512 6.956511 6.822180 5.859304 5.355424 6.875809 8.127179 2.565278 3.191571 3.799067 1.789780 0.000000 8.508021 9.611362 6.120231 3.557739 5.662179 5.653300 4.177132 4.168216 6.125924 7.657136 2.195559 7.214028 8.516105 2.755979 1.106653 2.746700 9.834089 10.897576 4.345630 6.259632 6.193881 6.179692 6.260485 3.857700 4.332869 4.315782 3.851950 5.196241 6.595962 8.105577 7.976648 7.448906 7.055177 8.412437 9.556087 3.060672 2.575667 3.795069 1.784366 1.783609 0.000000 8.555674 9.891316 5.542629 2.765762 5.176013 4.482257 4.216549 3.336916 6.400309 6.706932 2.209723 7.749891 7.994783 2.803233 3.504121 1.107261 10.594554 10.838097 2.468362 6.163353 5.048529 4.301117 5.155836 4.807294 4.425581 2.853238 4.018717 6.014504 6.752197 7.061141 6.550824 8.393759 7.744488 7.995095 8.791989 3.847534 3.082965 2.650491 3.806552 4.382642 3.784932 0.000000 9.359915 10.641060 6.493111 3.529808 6.085116 5.559476 4.804449 4.124047 7.013430 7.852884 2.199494 8.329115 9.025379 2.697037 2.796525 1.106512 11.143281 11.737098 3.712399 6.956708 6.208254 5.668667 6.167536 5.053395 4.939955 3.731887 4.380780 6.368687 7.373199 8.216667 7.877862 8.798108 8.274707 8.991839 9.930572 3.702314 2.403345 3.103885 3.191830 3.800969 2.557612 1.788911 0.000000 8.231168 9.619232 5.378450 2.886090 5.373177 4.218639 4.351111 2.803961 5.853299 6.685478 2.220980 7.301799 7.964422 3.495662 2.762260 1.104581 10.111761 10.624416 3.196728 6.355909 5.575052 4.424671 4.626293 4.578717 4.869210 2.150338 3.057493 5.320562 6.013117 6.867128 6.805013 7.749106 7.462435 8.126905 8.822508 4.381465 3.701858 3.850675 2.578518 3.806045 3.056434 1.789626 1.781968 0.000000 2.679685 2.180679 5.428320 8.101656 6.246187 6.611997 7.155249 7.471442 4.317367 5.107577 9.276903 3.097722 4.107776 10.117366 8.977351 10.346278 1.116045 2.756617 8.700564 5.769164 7.024649 7.368833 6.413932 6.689846 7.866590 8.357380 7.037198 4.894562 4.214715 5.057952 6.092941 2.540539 3.693875 4.591091 4.375034 9.678625 11.055101 10.473323 8.578335 8.398245 9.976371 10.717055 11.250440 10.087143 0.000000 3.412420 2.104190 6.291006 8.902513 6.758551 7.677378 7.727070 8.539858 5.376779 5.873054 10.078411 3.896326 4.542541 10.690426 9.835012 11.291880 1.103431 2.558001 9.435707 6.024832 7.455932 8.330802 7.676981 7.302120 8.232754 9.516430 8.192670 5.916597 5.570843 6.073721 6.701990 3.551570 4.017031 4.658596 4.697828 10.105212 11.647395 10.994740 9.608953 9.121793 10.817930 11.622283 12.173515 11.183809 1.804197 0.000000 2.830818 2.147418 5.189112 7.495116 5.583895 6.549441 6.317991 7.182961 4.069661 5.189808 8.546155 2.610420 4.112948 9.182525 8.178298 9.798167 1.101281 3.383168 8.152123 4.896549 6.447327 7.331429 6.634146 5.750123 6.854095 8.191218 6.727737 4.389230 4.398424 5.498628 6.122477 2.056142 2.664776 4.175700 4.670982 8.589016 10.089620 9.591944 7.958588 7.433148 9.128743 10.224291 10.623709 9.700129 1.807079 1.774163 0.000000 2.653074 2.175679 5.467261 8.510638 6.354890 6.604140 7.661245 7.865747 5.017056 4.438807 9.936952 4.019790 3.297174 10.723897 10.034085 10.872607 2.741446 1.114614 8.801476 5.948845 6.765929 7.016328 6.376255 7.568534 8.339112 8.661689 7.778833 5.969610 4.882691 4.254853 5.122700 4.170055 4.599168 3.962383 2.853778 10.392316 11.767685 10.818423 9.697031 9.595403 11.117157 10.984950 11.894532 10.650362 2.618372 2.996122 3.787073 0.000000 2.773872 2.148901 5.226714 8.169751 5.757223 6.503615 7.194302 7.804527 5.186113 4.041846 9.648186 4.162897 2.658604 10.214948 9.948203 10.652160 3.384291 1.101316 8.297703 5.218164 5.958974 6.713679 6.539795 7.286179 7.688456 8.655032 7.912356 6.158161 5.375652 4.221073 4.424709 4.674421 4.381602 2.941377 1.974415 9.829445 11.298128 10.170640 9.796171 9.475175 11.036822 10.644304 11.676735 10.599422 3.795299 3.548329 4.245702 1.802269 0.000000 3.400983 2.111896 6.316110 9.213653 6.835719 7.668766 8.120404 8.831907 5.871403 5.388744 10.591864 4.558937 3.939268 11.170954 10.662114 11.697479 2.578493 1.103447 9.505833 6.162074 7.239257 8.063140 7.650722 7.991463 8.607950 9.741598 8.742362 6.703354 6.021564 5.527286 5.966411 4.687699 4.743122 4.131696 3.566545 10.679376 12.215697 11.263142 10.470860 10.069503 11.719090 11.824662 12.675660 11.614121 3.038404 2.230743 3.555820 1.808978 1.773942 0.000000 1.0864822 0.1665169 0.1605315 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= 238 238 238 238 238 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 14878 NPrTT= 72864 LenC2= 13223 LenP2D= 41871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.37D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 238 238 238 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -736.813158446545 -736.955249179408 -0.142090732863 -737.289343750730 -0.334094571322 -737.291697177092 -0.002353426362 -737.295347793294 -0.003650616201 -737.295376116650 -0.000028323356 -737.295388716443 -0.000012599793 -737.295552298357 -0.000163581914 -737.295553554721 -0.000001256364 -737.295553505715 0.000000049005 -737.295553642642 -0.000000136927 -737.295553644993 -0.000000002351 -737.295553645372 -0.000000000379 -737.295553645397 -0.000000000025 -737.295553645 14 7.344202289993e+02 -4.693812883802e+03 1.731060536681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274121. IVT= 200186 IEndB= 200186 NGot= 939524096 MDV= 492602916 LenX= 492602916 LenY= 492542939 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34042429e-02 2.49581373e-02 -4.68975565e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016767216 0.012396924 -0.015623027 -0.025803963 -0.015947434 0.016780772 0.000598256 0.005518336 -0.000349824 -0.007734769 -0.007320921 -0.006282671 -0.001820641 0.002355861 -0.002202961 -0.002947727 -0.000710925 0.003316897 -0.011504759 0.007539885 0.005680731 -0.009997885 0.011127731 -0.000303233 0.000202077 0.006436016 0.004175695 0.004890123 -0.007035304 -0.003726234 0.006390693 -0.005231900 -0.001505861 0.019500330 0.003206060 -0.011189776 0.014961166 0.017011753 -0.003802121 0.006850486 -0.003489702 0.000261696 0.015455818 -0.010549041 -0.003203616 0.006999583 -0.002754531 -0.000874088 -0.012801905 -0.014475179 0.002157938 -0.020500142 -0.002139094 0.010455507 0.002360234 0.006708157 0.004555565 -0.006582072 -0.003364855 0.002755491 -0.000275200 0.008008554 0.003010386 -0.000011815 0.006685872 0.005453469 -0.005088950 0.001754583 -0.006038296 0.002396489 -0.007315341 -0.005762724 0.004617623 -0.002524978 0.005009960 0.006768796 0.001963190 -0.002763954 0.001677019 -0.008551200 -0.002894571 0.004841914 -0.005337553 0.000741272 -0.001894816 0.003868553 -0.004837073 -0.001684825 0.001212362 -0.006446646 0.002475184 0.003627389 0.005703777 -0.008122406 -0.002374905 -0.000807660 -0.000084927 -0.005375637 0.011746087 0.000392740 -0.006411034 0.010753981 -0.008388125 -0.002614472 -0.000599879 -0.004955138 -0.002841614 0.002769267 0.006570998 -0.002199934 -0.001399951 -0.000175390 0.005904751 0.004540545 -0.004051900 0.003488797 -0.004963622 -0.006189364 -0.001959963 0.003851644 0.006656135 -0.003430688 -0.000498645 0.000250901 0.006755000 0.002992726 0.006087529 -0.003619168 0.000829875 -0.002990467 0.001876619 -0.005115032 0.001701677 0.003979171 -0.011501487 -0.004841636 0.002377765 0.004294265 0.005890816 -0.001427745 -0.001016463 0.001165930 0.007749993 -0.009129528 0.004298071 0.004051714 0.001671198 -0.002318980 -0.006601922 -0.000669796 0.025803963 0.007031838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -737.315360182014 -737.315361025017 -0.000000843003 -737.315753201043 -0.000392176026 -737.315753995064 -0.000000794021 -737.315753915865 0.000000079198 -737.315754058372 -0.000000142506 -737.315754060634 -0.000000002262 -737.315754060948 -0.000000000314 -737.315754060953 -0.000000000005 -737.315754060942 0.000000000011 -737.315754061 10 7.332501621084e+02 -4.633826241987e+03 1.701793728268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274121. IVT= 200186 IEndB= 200186 NGot= 939524096 MDV= 492602916 LenX= 492602916 LenY= 492542939 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1.15973 0.83049 0.86290 0.78688 0.84797 0.90795 1.14339 0.08643 0.06994 0.35229 1.17437 0.81401 0.72264 0.48892 0.85973 0.85632 0.85543 -0.09406 -0.11376 -0.09767 1.17438 0.81406 0.72073 0.59732 0.85638 0.87584 0.86469 -0.02227 0.04852 0.01743 1.17429 0.81410 0.71823 0.67465 0.87936 0.89981 0.87802 0.14377 0.19907 0.15545 1.17431 0.81409 0.71942 0.67551 0.86807 0.88176 0.90288 0.11051 0.16861 0.21854 1.17427 0.81412 0.71751 0.66911 0.86503 0.88651 0.91047 0.09035 0.17511 0.21663 1.17427 0.81412 0.71737 0.66994 0.88009 0.90257 0.88071 0.12545 0.19541 0.15157 1.17427 0.81410 0.71933 0.67193 0.87707 0.89475 0.89360 0.13179 0.15842 0.18575 1.17429 0.81409 0.72003 0.67528 0.86491 0.88197 0.91525 0.09583 0.17413 0.19775 1.17442 0.81399 0.72432 0.50434 0.85176 0.84753 0.84806 0.02281 -0.05242 -0.07124 1.17432 0.81411 0.72960 0.65445 0.83402 0.86232 0.93722 0.06802 0.13612 0.20193 1.17432 0.81411 0.73025 0.64507 0.89878 0.86922 0.86422 0.12948 0.10419 0.16383 1.17427 0.81424 0.72406 0.71386 0.90810 0.91303 0.87723 0.22701 0.24038 0.15815 1.17426 0.81425 0.72306 0.71547 0.91565 0.88281 0.90382 0.23324 0.17986 0.21821 1.17428 0.81424 0.72404 0.71375 0.89072 0.89743 0.91007 0.19949 0.20071 0.22539 1.17429 0.81430 0.73544 0.69106 0.92929 0.85512 0.89364 0.21797 0.13923 0.19241 1.17430 0.81429 0.73614 0.68542 0.84522 0.88453 0.94620 0.14699 0.16283 0.22405 0.51499 0.31741 0.51656 0.27493 0.51364 0.29188 0.51346 0.29241 0.51484 0.28398 0.51600 0.27885 0.51722 0.27237 0.51718 0.27624 0.51638 0.27164 0.51581 0.27988 0.51219 0.27835 0.51211 0.27960 0.51336 0.29201 0.52052 0.26351 0.51087 0.29271 0.51115 0.28070 0.52037 0.28039 0.51336 0.26849 0.51116 0.28222 0.51119 0.27924 0.51283 0.26823 0.51284 0.26920 0.51085 0.28142 0.51120 0.27947 0.51120 0.28218 0.51338 0.26842 0.50734 0.28831 0.51268 0.26771 0.51696 0.24223 0.50716 0.28494 0.51707 0.25468 0.51273 0.27269 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.075587 -0.047974 0.534070 0.052924 -0.536750 -0.533711 -0.519103 -0.511489 -0.521025 -0.513531 0.336422 -0.412104 -0.393469 -0.750325 -0.760641 -0.750121 -0.642764 -0.619959 0.167602 0.208509 0.194486 0.194129 0.201186 0.205145 0.210414 0.206580 0.211979 0.204314 0.209464 0.208290 0.194628 0.215972 0.196426 0.208148 0.199241 0.218151 0.206619 0.209571 0.218932 0.217964 0.207737 0.209333 0.206625 0.218191 0.204352 0.219607 0.240811 0.207904 0.228250 0.214579 0.00000 4.89677578e-02 -1.42792581e-02 -6.45982147e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1245 -0.0363 -0.1642 0.2092 -111.6504 -113.2247 -117.7446 0.8718 1.0430 2.9463 2.5562 0.9819 -3.5380 0.8718 1.0430 2.9463 -64.9190 6.8945 -2.8433 -13.7571 -5.3631 -1.7076 1.9726 6.4811 1.6373 -8.4830 -7724.4897 -1001.5516 -681.7669 58.7817 1.9566 58.0188 2.5149 12.6681 -2.5822 -1488.0207 -1526.1760 -279.6978 44.6794 11.8195 10.0116 0 -737.3157541 2.68E-9 2.257E-5 1.9004464,0.7300011,-2.6304474,0.6481632,0.7754812,2.1904708 C01 [X(C16H32N2)] 0.0489678 -0.0142793 -0.0645982 @ 0.000046470 0.000002395 0.000068298 -0.000045082 0.000120440 -0.000006637 0.000012086 0.000038813 -0.000016642 -0.000015491 0.000012537 0.000020781 0.000009838 -0.000014273 0.000024837 -0.000051598 0.000003907 0.000025518 0.000026159 0.000002667 0.000029938 -0.000000635 -0.000028050 -0.000013054 0.000015412 -0.000000111 -0.000023160 0.000052058 0.000016862 -0.000037636 -0.000015011 0.000010469 0.000012161 0.000008390 -0.000009542 -0.000054632 -0.000021953 -0.000007370 0.000017518 -0.000000808 0.000013241 -0.000005827 0.000021794 -0.000003004 -0.000005631 -0.000003645 -0.000001343 0.000001034 -0.000018788 -0.000049906 0.000000295 0.000000041 -0.000030656 -0.000061701 -0.000013356 0.000012348 0.000021803 0.000039753 0.000002413 0.000017355 0.000015036 -0.000005736 0.000009294 -0.000023539 0.000008440 0.000009172 0.000003073 0.000004089 -0.000017688 -0.000002860 0.000024610 0.000006921 0.000033488 -0.000022868 0.000005099 0.000002985 -0.000000798 -0.000001283 -0.000000643 -0.000001399 -0.000003082 -0.000020334 0.000001246 -0.000015949 -0.000021923 -0.000020472 -0.000000893 -0.000005780 -0.000003443 -0.000006132 -0.000008076 0.000013503 0.000003210 -0.000000594 -0.000032465 -0.000003482 0.000002431 0.000006788 -0.000013057 -0.000005715 -0.000001167 -0.000009944 -0.000051838 -0.000013738 0.000018370 -0.000027636 0.000003962 0.000002757 0.000009067 0.000008754 -0.000003134 0.000000599 0.000018286 0.000011506 -0.000004481 -0.000002747 0.000006115 0.000001950 -0.000002374 0.000001092 0.000020919 -0.000010282 -0.000002049 -0.000007514 0.000010105 0.000004906 0.000010390 0.000001822 0.000007401 -0.000004319 0.000003572 -0.000000802 0.000001509 -0.000013668 -0.000003307 -0.000016791 -0.000022589 0.000008164 0.000003648 -0.000001457 -0.000013588 -0.000001596 -0.000001367 -0.000012700 0.000079758 -0.000004579 -0.000011397 -0.000026846 -0.000035867 0.000009862 220.18459999999993 AuxInfo=1/0/N:14,15,16,17,18,7,8,5,6,9,10,12,13,4,11,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:50NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s3;s4;s1s9;s1s10;s11;s11;s11;s2;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000052666 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H32N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:14,15,16,17,18,7,8,5,6,9,10,12,13,4,11,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:50NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s3;s4;s1s9;s1s10;s11;s11;s11;s2;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29165.inp" -scrdir="/scratch/" chk=000052666-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 000052666 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000175 0.000046 0.131246 0.024477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.416786e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.4666102435 244 560 244 71 71 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 50 50 50 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 0 220.18459999999993 AuxInfo=1/0/N:14,15,16,17,18,7,8,5,6,9,10,12,13,4,11,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:50NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s3;s4;s1s9;s1s10;s11;s11;s11;s2;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.533408 0.000000 3.035943 4.430048 0.000000 5.963722 7.222648 3.074422 0.000000 3.848887 4.934921 1.557528 2.575799 0.000000 4.373911 5.853797 1.555349 2.567268 2.515969 0.000000 5.047128 6.112747 2.600079 1.553470 1.548419 2.954680 0.000000 5.455970 6.874893 2.600078 1.553093 2.963028 1.547174 2.527542 0.000000 2.501076 3.850333 1.555909 3.837989 2.585399 2.557760 3.208635 3.182315 0.000000 2.501019 3.833530 1.553246 4.450744 2.561576 2.529959 3.957572 3.937999 2.487702 0.000000 7.341751 8.546768 4.574492 1.578769 4.000316 3.994688 2.627194 2.627964 5.077670 6.007490 0.000000 1.496369 2.466754 2.596402 5.061702 3.221385 3.946967 4.061149 4.655534 1.542436 2.898991 6.275455 0.000000 1.498981 2.443026 2.592206 5.524587 3.197546 3.927947 4.655284 5.185343 2.897913 1.541786 7.025524 2.421086 0.000000 8.110444 9.165937 5.453865 2.563830 4.473512 5.126027 3.071669 3.974301 6.071907 6.791583 1.555250 7.056307 7.663346 0.000000 7.424529 8.558928 5.017301 2.599668 4.612599 4.607383 3.173914 3.169644 5.041303 6.557886 1.553420 6.160674 7.417860 2.527220 0.000000 8.371982 9.690301 5.455160 2.562778 5.133558 4.470732 3.973120 3.075348 6.061559 6.780834 1.555566 7.415521 7.995442 2.509932 2.526390 0.000000 2.469043 1.489190 5.278993 7.894630 5.842624 6.629271 6.785117 7.470166 4.295726 4.963910 9.075875 2.846685 3.760611 9.763382 8.834809 10.252080 0.000000 2.443436 1.491704 5.311649 8.276025 5.945251 6.617050 7.271432 7.828787 4.943419 4.327830 9.692431 3.760349 2.933745 10.336868 9.821192 10.735995 2.411158 0.000000 6.360277 7.618413 3.388627 1.115755 2.780258 2.768557 2.158353 2.158159 4.491168 4.501127 2.166165 5.665235 5.668726 2.735085 3.521708 2.730662 8.456126 8.546079 0.000000 3.485500 4.285145 2.206103 3.525412 1.106811 3.493436 2.181104 3.974682 2.801562 2.851767 4.801216 2.869507 2.911141 5.085349 5.240568 6.069286 5.199880 5.379655 3.779345 0.000000 4.467763 5.514680 2.174467 2.839671 1.111076 2.787148 2.175417 3.367557 3.520052 2.708621 4.282035 4.128961 3.477136 4.574531 5.199184 5.241455 6.594817 6.336134 2.584894 1.774389 0.000000 4.948886 6.382998 2.178373 2.826877 2.790542 1.111708 3.356131 2.174095 3.503399 2.686411 4.270495 4.740395 4.187233 5.228371 5.189202 4.563868 7.329396 6.998271 2.566442 3.809821 2.600391 0.000000 4.406713 5.938438 2.188636 3.525793 3.485840 1.109370 3.968576 2.188649 2.740410 2.780714 4.808129 4.133625 4.159976 6.072759 5.245755 5.099690 6.613870 6.575532 3.776290 4.352154 3.799737 1.780591 0.000000 4.915717 5.910505 2.895548 2.190899 2.185145 3.386309 1.108493 2.820869 2.922996 4.343292 2.886830 3.685029 4.856231 3.460516 2.844224 4.322309 6.350653 7.197800 3.084525 2.501915 3.091937 4.057555 4.226551 0.000000 5.763810 6.661586 3.534776 2.198083 2.168539 3.952698 1.105920 3.497619 4.184823 4.723522 2.848630 4.810486 5.268075 2.685290 3.502083 4.259406 7.371326 7.830448 2.500219 2.477638 2.473711 4.169469 5.009514 1.773362 0.000000 6.374053 7.838597 3.535970 2.198543 3.964052 2.170437 3.498304 1.105947 4.149722 4.697055 2.849368 5.662888 6.062978 4.263124 3.493263 2.689674 8.435829 8.708344 2.502446 5.017934 4.186712 2.476731 2.492289 3.838964 4.357059 0.000000 5.348145 6.726969 2.888311 2.190198 3.384308 2.184951 2.816611 1.108327 2.884625 4.317628 2.890671 4.355143 5.384635 4.323103 2.842716 3.472269 7.106823 7.781425 3.084122 4.222542 4.059171 3.091985 2.510595 2.657423 3.836048 1.775131 0.000000 3.441313 4.623091 2.213097 3.458987 2.794955 2.890642 2.847763 2.937420 1.106400 3.474094 4.438136 2.159344 3.899549 5.459869 4.145633 5.511178 4.850252 5.851693 4.326763 3.044351 3.845449 3.919784 3.186386 2.242811 3.819459 3.933590 2.354046 0.000000 2.741913 4.160463 2.176852 4.435515 3.520685 2.687587 4.112373 3.417816 1.108795 2.775644 5.632407 2.161175 3.313798 6.796588 5.539612 6.406828 4.472806 5.057003 5.068535 3.849921 4.333130 3.669776 2.400269 3.837469 5.152803 4.187105 3.029191 1.778426 0.000000 2.743878 4.144639 2.180549 5.004092 3.505965 2.665759 4.751249 4.167122 2.783190 1.108978 6.525590 3.317912 2.162399 7.480082 7.013536 7.126741 5.147912 4.425390 5.081567 3.891058 3.674018 2.862380 2.454847 5.058229 5.622986 4.759699 4.476914 3.816924 2.611062 0.000000 3.449048 4.608212 2.195037 4.544056 2.734671 2.831374 4.162081 4.230024 3.466458 1.108846 6.120988 3.899590 2.167393 6.759601 6.907158 6.800496 5.870355 4.939679 4.320090 3.108330 2.410968 2.532326 3.238436 4.787555 4.771961 4.876437 4.843792 4.347846 3.806151 1.785579 0.000000 2.126780 2.724283 3.519815 5.745306 4.189531 4.696382 4.798088 5.242114 2.149494 3.889843 6.806697 1.102171 3.383670 7.653757 6.451414 7.942274 2.486515 4.031701 6.472633 3.843561 5.161477 5.598797 4.733044 4.211414 5.557984 6.210037 4.728786 2.442273 2.437101 4.121064 4.937292 0.000000 2.160611 2.666829 2.911512 4.983972 2.955360 4.374537 3.721463 4.925668 2.207474 3.328886 6.125948 1.117828 2.697531 6.678405 6.036413 7.415576 3.121416 4.080366 5.565843 2.277667 3.868741 5.075348 4.801792 3.335703 4.254233 6.003757 4.692614 2.514222 3.103338 4.019981 4.142009 1.792118 0.000000 2.156963 2.639912 2.904441 5.463787 2.926464 4.354659 4.375963 5.439758 3.320117 2.209146 6.910020 2.690493 1.115896 7.332137 7.343850 8.009047 3.988683 3.308946 5.568561 2.328626 3.141954 4.547162 4.822580 4.623079 4.777136 6.390403 5.681843 4.136794 4.009514 3.105139 2.522125 3.699008 2.482494 0.000000 2.129571 2.679849 3.520183 6.451814 4.159511 4.676812 5.664597 6.055470 3.893961 2.154714 7.988745 3.383619 1.102559 8.615503 8.455260 8.876432 4.084551 2.560755 6.483042 3.896491 4.243132 4.775711 4.783204 5.934675 6.240967 6.846050 6.320733 4.940470 4.124616 2.445931 2.462591 4.226981 3.703041 1.787932 0.000000 7.768545 8.683518 5.385072 2.894701 4.229631 5.372407 2.809565 4.355681 5.877959 6.714866 2.220627 6.657564 7.382614 1.104631 2.757136 3.494981 9.234646 9.918160 3.213236 4.618428 4.445694 5.572003 6.361781 3.046383 2.161245 4.874978 4.577169 5.231109 6.724125 7.504161 6.745321 7.228837 6.134159 6.932841 8.369520 0.000000 9.140117 10.190265 6.493385 3.529915 5.564129 6.077164 4.124617 4.804849 7.026181 7.862015 2.199484 8.029418 8.746405 1.106558 2.804589 2.690559 10.720235 11.391767 3.710937 6.156312 5.678655 6.191718 6.961464 4.376571 3.732880 4.939760 5.057879 6.331818 7.704475 8.512648 7.842451 8.555846 7.654530 8.421649 9.708598 1.782082 0.000000 8.274744 9.337885 5.531533 2.760729 4.473053 5.161855 3.319495 4.215794 6.401170 6.708137 2.209694 7.377216 7.632918 1.107267 3.504522 2.810501 10.084872 10.409249 2.467728 5.128019 4.300350 5.028877 6.161338 3.996058 2.828674 4.433136 4.805714 5.956326 7.134016 7.427006 6.495973 8.096112 6.990554 7.266462 8.502662 1.789682 1.788553 0.000000 7.167472 8.377803 4.847971 2.869591 4.795212 4.297299 3.559522 2.851312 4.691584 6.376016 2.214245 5.921903 7.292246 3.508457 1.105400 2.798778 8.570010 9.600937 3.860605 5.481163 5.464747 5.013816 4.724801 3.129181 4.158857 3.074423 2.243219 3.786749 4.988832 6.670401 6.836419 6.110544 5.992023 7.379545 8.308878 3.798254 3.811693 4.381996 0.000000 6.967112 7.963062 4.863081 2.880001 4.313127 4.804306 2.867630 3.567938 4.718554 6.400101 2.215211 5.617797 7.050144 2.792761 1.105369 3.508200 8.169824 9.300481 3.870289 4.729061 5.032604 5.468948 5.497564 2.255852 3.092972 4.161496 3.137083 3.751103 5.360513 6.956511 6.822180 5.859305 5.355424 6.875809 8.127179 2.565278 3.191571 3.799067 1.789780 0.000000 8.508021 9.611363 6.120230 3.557739 5.662178 5.653300 4.177132 4.168215 6.125924 7.657135 2.195558 7.214027 8.516104 2.755979 1.106653 2.746700 9.834089 10.897576 4.345630 6.259632 6.193881 6.179692 6.260484 3.857700 4.332869 4.315782 3.851950 5.196240 6.595962 8.105577 7.976648 7.448906 7.055176 8.412437 9.556087 3.060673 2.575668 3.795069 1.784365 1.783608 0.000000 8.555674 9.891316 5.542629 2.765763 5.176013 4.482257 4.216549 3.336916 6.400309 6.706932 2.209723 7.749891 7.994782 2.803234 3.504122 1.107262 10.594554 10.838096 2.468362 6.163353 5.048529 4.301117 5.155835 4.807295 4.425582 2.853238 4.018718 6.014504 6.752197 7.061141 6.550823 8.393759 7.744488 7.995095 8.791988 3.847534 3.082965 2.650491 3.806552 4.382642 3.784932 0.000000 9.359915 10.641061 6.493111 3.529808 6.085116 5.559476 4.804450 4.124047 7.013431 7.852883 2.199494 8.329115 9.025378 2.697038 2.796525 1.106512 11.143281 11.737097 3.712399 6.956708 6.208254 5.668667 6.167535 5.053396 4.939956 3.731887 4.380780 6.368688 7.373199 8.216666 7.877862 8.798108 8.274706 8.991839 9.930572 3.702314 2.403346 3.103886 3.191829 3.800969 2.557612 1.788911 0.000000 8.231168 9.619233 5.378450 2.886091 5.373177 4.218640 4.351111 2.803961 5.853299 6.685477 2.220980 7.301799 7.964422 3.495662 2.762261 1.104581 10.111761 10.624416 3.196729 6.355909 5.575051 4.424671 4.626293 4.578717 4.869210 2.150338 3.057494 5.320563 6.013117 6.867128 6.805012 7.749106 7.462435 8.126905 8.822508 4.381465 3.701859 3.850675 2.578518 3.806046 3.056434 1.789626 1.781967 0.000000 2.679684 2.180679 5.428320 8.101655 6.246186 6.611997 7.155248 7.471441 4.317367 5.107576 9.276903 3.097721 4.107775 10.117366 8.977351 10.346278 1.116045 2.756617 8.700563 5.769163 7.024648 7.368833 6.413932 6.689845 7.866590 8.357379 7.037197 4.894561 4.214714 5.057952 6.092941 2.540539 3.693875 4.591091 4.375033 9.678624 11.055101 10.473323 8.578334 8.398245 9.976371 10.717055 11.250440 10.087143 0.000000 3.412420 2.104189 6.291006 8.902512 6.758551 7.677378 7.727069 8.539858 5.376778 5.873054 10.078411 3.896326 4.542541 10.690426 9.835012 11.291879 1.103431 2.558001 9.435706 6.024832 7.455932 8.330802 7.676981 7.302119 8.232755 9.516430 8.192669 5.916596 5.570843 6.073721 6.701990 3.551570 4.017031 4.658596 4.697828 10.105212 11.647396 10.994740 9.608954 9.121793 10.817930 11.622283 12.173515 11.183809 1.804198 0.000000 2.830818 2.147418 5.189112 7.495116 5.583894 6.549441 6.317990 7.182961 4.069661 5.189807 8.546155 2.610420 4.112948 9.182525 8.178298 9.798166 1.101281 3.383168 8.152122 4.896549 6.447326 7.331429 6.634146 5.750122 6.854095 8.191218 6.727736 4.389229 4.398424 5.498628 6.122477 2.056141 2.664776 4.175700 4.670982 8.589015 10.089620 9.591944 7.958588 7.433148 9.128743 10.224291 10.623709 9.700130 1.807079 1.774164 0.000000 2.653074 2.175679 5.467261 8.510637 6.354890 6.604140 7.661245 7.865748 5.017056 4.438808 9.936953 4.019790 3.297175 10.723898 10.034085 10.872607 2.741447 1.114614 8.801476 5.948845 6.765929 7.016329 6.376255 7.568534 8.339113 8.661689 7.778833 5.969610 4.882691 4.254853 5.122701 4.170055 4.599169 3.962384 2.853779 10.392316 11.767686 10.818424 9.697031 9.595403 11.117157 10.984950 11.894533 10.650363 2.618372 2.996122 3.787073 0.000000 2.773872 2.148901 5.226715 8.169750 5.757223 6.503615 7.194302 7.804527 5.186113 4.041846 9.648186 4.162897 2.658605 10.214948 9.948204 10.652160 3.384291 1.101316 8.297703 5.218164 5.958974 6.713680 6.539795 7.286179 7.688456 8.655032 7.912356 6.158161 5.375652 4.221074 4.424709 4.674421 4.381603 2.941378 1.974416 9.829445 11.298128 10.170641 9.796172 9.475176 11.036822 10.644304 11.676735 10.599422 3.795299 3.548328 4.245702 1.802269 0.000000 3.400982 2.111895 6.316109 9.213652 6.835719 7.668766 8.120404 8.831906 5.871402 5.388744 10.591864 4.558936 3.939268 11.170954 10.662113 11.697479 2.578493 1.103447 9.505832 6.162073 7.239257 8.063139 7.650722 7.991462 8.607949 9.741598 8.742361 6.703354 6.021563 5.527286 5.966411 4.687698 4.743121 4.131696 3.566545 10.679376 12.215697 11.263142 10.470860 10.069503 11.719089 11.824661 12.675659 11.614121 3.038403 2.230742 3.555819 1.808977 1.773943 0.000000 C16H32N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:14,15,16,17,18,7,8,5,6,9,10,12,13,4,11,3,2,1/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:50NNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s4s5;s4s6;s3;s3;s4;s1s9;s1s10;s11;s11;s11;s2;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0864822 0.1665169 0.1605315 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= 14878 NPrTT= 72864 LenC2= 13223 LenP2D= 41871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.37D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 238 238 238 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -736.864276097224 -736.997171780393 -0.132895683169 -737.309679056107 -0.312507275714 -737.310600613383 -0.000921557276 -737.315216763010 -0.004616149627 -737.315348611238 -0.000131848228 -737.315366657545 -0.000018046307 -737.315770330537 -0.000403672992 -737.315770927342 -0.000000596805 -737.315771098448 -0.000000171106 -737.315771295054 -0.000000196606 -737.315771300077 -0.000000005024 -737.315771300528 -0.000000000450 -737.315771300566 -0.000000000038 -737.315771300588 -0.000000000022 -737.315771301 15 7.332500753202e+02 -4.633826144774e+03 1.701793687909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274537. IVT= 200602 IEndB= 200602 NGot= 939524096 MDV= 492602500 LenX= 492602500 LenY= 492542523 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= 29890 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454088296. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.77D+02 2.95D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.12D+01 3.30D-01. 150 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.90D-02 1.32D-02. 150 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 5.63D-06 1.52D-04. 57 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.05D-10 1.69D-06. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.95D-14 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 660 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.194 1.374 166.641 0.532 -2.065 155.373 305.782 3.046 285.996 0.110 -5.306 274.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4784.500S 2017-05-18T10:26:13.000+02:00 -14.00594 -14.00200 -9.90607 -9.90494 -9.90358 -9.90355 -9.90137 -9.89761 -9.88902 -9.88281 -9.88212 -9.88067 -9.87985 -9.87940 -9.87912 -9.87355 -9.87353 -9.87350 -0.86912 -0.77347 -0.75148 -0.72541 -0.67733 -0.67233 -0.65907 -0.62685 -0.61083 -0.60734 -0.60582 -0.55798 -0.55047 -0.53722 -0.52300 -0.49680 -0.46425 -0.45561 -0.44626 -0.41793 -0.40392 -0.39671 -0.39243 -0.38945 -0.38820 -0.37961 -0.37583 -0.37354 -0.36541 -0.35499 -0.35248 -0.33963 -0.33802 -0.33362 -0.32705 -0.32236 -0.32025 -0.31167 -0.30838 -0.30707 -0.30149 -0.29653 -0.29183 -0.28518 -0.28310 -0.26943 -0.26623 -0.26086 -0.24842 -0.23853 -0.23639 -0.21197 -0.13276 0.06379 0.07709 0.08572 0.09000 0.09342 0.09667 0.10060 0.10787 0.11089 0.11379 0.11541 0.11927 0.12040 0.12478 0.12900 0.13187 0.13883 0.14452 0.14875 0.15214 0.15977 0.16038 0.16508 0.16701 0.16944 0.17604 0.17859 0.18231 0.18506 0.18844 0.18915 0.19253 0.19801 0.20076 0.20236 0.20589 0.21365 0.21428 0.22142 0.22340 0.22655 0.23394 0.23623 0.24405 0.25097 0.25478 0.25555 0.25887 0.26484 0.27719 0.28464 0.29776 0.30094 0.30227 0.30607 0.31541 0.32275 0.32994 0.33502 0.33946 0.34870 0.35377 0.35429 0.36176 0.36775 0.36997 0.38094 0.38422 0.38704 0.39596 0.39757 0.40566 0.41343 0.42387 0.43061 0.43360 0.44537 0.45730 0.47462 0.48331 0.49967 0.51234 0.51922 0.52655 0.53728 0.54513 0.55214 0.56800 0.57192 0.59137 0.59834 0.60369 0.62270 0.63723 0.64849 0.67953 0.70861 0.72302 0.78638 0.80016 0.80877 0.82396 0.83315 0.84950 0.86416 0.88547 0.89481 0.90698 0.93072 0.94586 0.96142 0.96453 0.96873 0.97157 0.99163 1.00289 1.02219 1.04884 1.05320 1.06501 1.06641 1.07901 1.08485 1.09105 1.09309 1.09773 1.11904 1.11980 1.13104 1.13587 1.14408 1.14629 1.15672 1.17134 1.18871 1.19459 1.21533 1.22141 1.23649 1.24213 1.25955 1.28000 1.28901 1.30299 1.33180 1.33675 1.34870 1.36092 1.42874 1.45326 1.48345 1.51751 1.54095 1.59143 1.64091 22.46441 22.52432 22.55633 22.60255 22.60848 22.62379 22.63907 22.65165 22.65865 22.66142 22.69902 22.70495 22.71318 22.72213 22.73422 22.74886 31.51756 31.55470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.075512 -0.047955 0.533876 0.052725 -0.536707 -0.533700 -0.519033 -0.511384 -0.520967 -0.513345 0.336408 -0.412218 -0.393562 -0.750311 -0.760590 -0.750075 -0.642781 -0.619969 0.167596 0.208505 0.194461 0.194125 0.201186 0.205131 0.210421 0.206562 0.211982 0.204311 0.209482 0.208282 0.194606 0.215980 0.196447 0.208170 0.199244 0.218160 0.206641 0.209567 0.218933 0.217954 0.207731 0.209317 0.206617 0.218178 0.204350 0.219605 0.240815 0.207906 0.228250 0.214582 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 N N C C C C C C C C C C C C C C C C -0.075512 -0.047955 0.533876 0.220321 -0.133740 -0.138388 -0.103481 -0.092839 -0.107175 -0.110456 0.336408 0.000209 0.013853 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