Gaussian 09 GINC-KIMIK2160 CBGUSER 000002780 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 349.6858999999997 0 1 AuxInfo=1/0/N:26,22,19,20,16,17,8,9,10,11,21,23,12,13,7,15,24,25,18,14,1,6,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:50ClO1ONNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s4;s12;s2s5;s14;s13;s13;s3s15;s16;s17;s15;s19s20;s18;s1s21;s6s23s24;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s6;s6;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-767.inp" -scrdir="/scratch/" chk=000002780.chk nprocshared=12 mem=21GB #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 000002780 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 26 26 26 24 14 18 26 10 11 12 7 14 38 25 46 47 8 9 27 10 28 29 11 30 31 32 33 34 35 13 36 37 16 17 15 18 21 19 39 20 40 23 22 41 22 42 24 43 44 25 45 25 48 49 50 1.7276 1.2281 1.363 1.426 1.469 1.469 1.4627 1.4457 1.3863 1.0144 1.413 1.0114 1.0112 1.5305 1.5305 1.0968 1.5319 1.0982 1.0969 1.532 1.0966 1.0981 1.0972 1.0931 1.0969 1.0979 1.5056 1.0991 1.0985 1.388 1.3881 1.4857 1.3803 1.381 1.3951 1.0863 1.395 1.0863 1.3949 1.3949 1.086 1.395 1.0861 1.3948 1.0863 1.0861 1.395 1.0877 1.3949 1.0946 1.0934 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 10 10 11 7 7 14 25 25 46 5 5 5 8 8 9 7 7 7 10 10 28 7 7 7 11 11 30 4 4 4 8 8 32 4 4 4 9 9 34 4 4 4 13 13 36 12 12 16 2 2 5 14 14 18 13 13 19 13 13 20 3 3 15 16 16 22 17 17 22 15 15 24 19 19 20 18 18 25 1 1 21 6 6 23 3 3 3 48 48 49 3 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 11 12 12 14 38 38 46 47 47 8 9 27 9 27 27 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 13 36 37 36 37 37 16 17 17 5 15 15 18 21 21 19 39 39 20 40 40 15 23 23 22 41 41 22 42 42 24 43 43 20 44 44 25 45 45 21 25 25 23 24 24 48 49 50 49 50 50 117.0025 111.24 110.4926 110.4954 122.4305 117.1585 119.9761 119.7283 120.2095 120.0622 111.1366 111.1446 107.4367 110.0701 108.477 108.4643 112.1273 108.9636 110.3249 108.9584 109.4665 106.8476 112.1364 110.6563 108.9587 109.3575 108.8171 106.7507 111.1457 111.4693 111.7196 110.296 103.982 107.9385 111.1555 109.7147 110.957 107.9153 109.8531 107.1139 111.8749 111.365 109.8763 109.5628 108.3495 105.5784 119.5186 119.4781 121.0033 124.8759 119.2408 115.8736 119.8034 118.0837 122.1129 119.5008 121.3951 119.0967 119.4912 121.125 119.3836 121.929 119.1285 118.9424 120.002 119.9999 119.9978 120.0118 119.9982 119.9901 118.9332 122.3045 118.7272 119.9909 119.9993 120.0098 120.0067 119.6187 120.3746 118.5069 121.4853 120.0077 118.6776 121.3254 119.997 110.3345 108.2464 110.9598 108.6323 109.9875 108.6137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 18 18 18 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 14 14 14 38 38 38 7 7 38 38 46 46 47 47 5 5 5 9 9 9 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 4 4 36 36 37 37 12 12 17 17 12 12 16 16 2 2 5 5 14 14 21 21 14 14 18 18 13 13 39 39 13 13 40 40 3 3 15 15 16 16 41 41 17 17 42 42 15 15 43 43 18 18 45 45 1 1 21 21 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 18 18 26 26 26 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 14 14 14 14 25 25 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 15 23 48 49 50 8 32 33 8 32 33 9 34 35 9 34 35 13 36 37 13 36 37 8 9 27 8 9 27 2 15 2 15 23 24 23 24 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 16 17 16 17 16 17 19 39 19 39 20 40 20 40 18 21 18 21 3 23 3 23 24 43 24 43 22 41 22 41 22 42 22 42 25 45 25 45 20 44 20 44 19 44 19 44 1 25 1 25 6 24 6 24 6 23 6 23 -89.9961 90.0467 -64.4005 176.8523 57.7621 59.1101 -64.3778 174.7638 -177.777 58.7351 -62.1233 -59.0857 -178.3639 63.4729 177.803 58.5248 -59.6384 59.9989 -62.9918 -179.6117 -176.4566 60.5527 -56.0671 -148.5253 88.518 -29.9982 39.0539 -83.9027 157.581 0.0063 -178.8483 172.2201 -6.6345 179.9552 -0.0664 0.0649 -179.9566 -72.8369 166.4622 49.4561 50.7357 -69.9652 173.0287 169.2644 48.5635 -68.4426 72.8561 -49.541 -166.6177 -50.7118 -173.109 69.8143 -169.2483 68.3545 -48.7222 -55.3617 68.7943 -175.7065 65.3423 -170.5017 -55.0025 -178.1416 -53.9856 61.5136 55.3155 175.6637 -67.8785 178.4474 -61.2044 55.2534 -65.2927 55.0554 171.5132 -90.006 90.0038 34.0009 -145.9893 148.7181 -31.2721 179.9919 -1.0053 -0.018 178.9848 -179.9967 -0.1249 0.0131 179.8849 -28.9567 151.0845 149.9663 -29.9925 0.0523 -179.9904 -179.9906 -0.0334 179.9726 -2.2103 0.0148 177.8319 -0.0017 179.7883 -179.0275 0.7625 0.0114 179.9749 -179.8627 0.1008 179.9798 0.0285 0.0214 -179.93 0.0259 179.9573 -179.7641 0.1673 -0.0308 -179.9622 -179.9943 0.0743 179.9836 0.0158 2.0876 -177.8802 179.9871 0.0083 -0.0619 179.9593 0.0278 -179.994 179.9947 -0.0271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 300 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= 21736 NPrTT= 109428 LenC2= 17340 LenP2D= 52718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.60D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00411 0.00592 0.00598 0.00848 0.01000 0.01033 0.01235 0.01382 0.01514 0.01524 0.01634 0.01718 0.01852 0.01940 0.01956 0.02017 0.02145 0.02154 0.02155 0.02156 0.02159 0.02163 0.02174 0.02177 0.02200 0.02214 0.02232 0.02249 0.02268 0.02349 0.02612 0.03291 0.03863 0.04045 0.04320 0.04676 0.04785 0.04911 0.05038 0.05170 0.05639 0.05672 0.05874 0.06253 0.06638 0.07509 0.08085 0.08188 0.08460 0.09098 0.09199 0.09536 0.10091 0.10206 0.10778 0.12472 0.13406 0.13877 0.15139 0.15371 0.15561 0.15979 0.15989 0.15996 0.16000 0.16001 0.16002 0.16003 0.16007 0.16040 0.16187 0.16315 0.16778 0.18738 0.20214 0.20453 0.21996 0.22002 0.22035 0.23050 0.23355 0.23659 0.24247 0.24731 0.24917 0.24993 0.25057 0.25887 0.26286 0.26420 0.27963 0.28294 0.28615 0.29190 0.29697 0.32258 0.33769 0.33862 0.33880 0.33892 0.33903 0.33975 0.34020 0.34032 0.34039 0.34049 0.34158 0.34438 0.34460 0.34507 0.34779 0.35079 0.35192 0.35240 0.35246 0.35268 0.35273 0.35287 0.35330 0.36754 0.37781 0.38883 0.40317 0.42124 0.42309 0.42773 0.42886 0.43298 0.44212 0.45274 0.45745 0.45772 0.46307 0.46420 0.46805 0.47273 0.47465 0.47951 0.48469 0.49995 0.52221 0.70140 0.90826 RFO step: Lambda=-6.76597812D-08. 1 2 3 0.00208522 0.00000177 0.00000000 0.00000096 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 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 3.47049 2.41088 2.63885 2.77861 2.79951 2.80775 2.80145 2.79760 2.62198 1.93078 2.61796 1.92245 1.91850 2.92051 2.93308 2.08916 2.91782 2.08858 2.09164 2.90828 2.08697 2.09108 2.12859 2.08664 2.09005 2.12203 2.88423 2.11865 2.09577 2.67635 2.68013 2.84195 2.70856 2.69627 2.67276 2.07408 2.66857 2.07101 2.67309 2.67128 2.07126 2.67491 2.07153 2.63370 2.06832 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0.00001 -0.00001 0.00002 -0.00006 -0.00001 0.00004 0.00010 -0.00004 0.00000 0.00014 0.00018 0.00005 0.00001 0.00000 -0.00004 3.47040 2.41099 2.63873 2.77875 2.79950 2.80774 2.80142 2.79766 2.62187 1.93078 2.61795 1.92244 1.91850 2.92055 2.93303 2.08918 2.91783 2.08856 2.09166 2.90827 2.08694 2.09107 2.12859 2.08663 2.09004 2.12203 2.88421 2.11867 2.09575 2.67627 2.68020 2.84187 2.70859 2.69630 2.67279 2.07408 2.66850 2.07101 2.67319 2.67123 2.07125 2.67495 2.07152 2.63363 2.06834 2.07102 2.67792 2.06850 2.69642 2.09330 2.08093 2.08133 2.12747 1.95143 1.96376 1.96121 2.13176 2.07399 2.07581 2.09193 2.10808 2.08263 1.92034 1.95127 1.85908 1.91128 1.92912 1.89217 1.95537 1.88793 1.92762 1.89044 1.91951 1.88080 1.94726 1.90583 1.89103 1.93142 1.90278 1.88398 1.93772 1.93560 1.89450 1.92512 1.91380 1.85497 1.93571 1.89039 1.94186 1.91755 1.90753 1.86954 1.97686 1.95464 1.86454 1.90399 1.90306 1.85588 2.10449 2.10310 2.07491 2.11631 2.15934 2.00648 2.18928 2.04392 2.04156 2.10671 2.08604 2.09043 2.10414 2.06632 2.11263 2.22330 1.95772 2.10198 2.09564 2.09267 2.09486 2.09838 2.09190 2.09290 2.12497 2.08067 2.07562 2.08657 2.09784 2.09877 2.13593 2.04907 2.09794 2.08658 2.06765 2.12863 2.13025 2.12010 2.03278 1.93634 1.82447 1.92952 1.91623 1.91222 1.94389 -0.33331 2.78754 -0.71790 -2.78227 1.40726 1.01607 -1.13070 3.12087 -3.04077 1.09565 -0.93596 -1.02921 -3.13476 1.09803 3.02626 0.92071 -1.12969 1.18163 -0.98066 -3.00600 -2.88039 1.24050 -0.78484 -2.78226 1.37318 -0.69082 0.42110 -1.70665 2.51253 -0.07184 3.02193 3.00792 -0.18149 -3.13650 -0.00688 0.04086 -3.11271 -1.24140 2.95934 0.90491 0.90993 -1.17251 3.05624 2.99341 0.91096 -1.14347 1.21358 -0.92695 -2.97480 -0.91936 -3.05989 1.17544 -3.02544 1.11722 -0.93064 -0.96470 1.18810 -3.05805 1.11627 -3.01412 -0.97709 -3.11559 -0.96279 1.07425 0.98344 3.07283 -1.16374 3.10925 -1.08455 0.96207 -1.10442 0.98496 3.03158 -2.47468 0.70709 -0.28495 2.89682 1.73505 -1.36637 -3.09482 0.04899 0.00723 -3.13214 3.09856 -0.05709 -0.00353 3.12400 -0.73196 2.26577 2.45878 -0.82667 -0.19361 2.97026 3.09167 -0.02764 -2.98921 0.08493 0.02094 3.09508 -0.00499 -3.14079 3.13437 -0.00142 -0.00243 3.14085 -3.12958 0.01370 -3.11447 0.00342 0.00801 3.12590 -0.00105 -3.13887 3.13474 -0.00308 0.00473 -3.14064 -3.13855 -0.00073 3.11948 0.00609 0.04515 -3.06824 -3.13430 0.01871 0.03164 -3.09854 0.01346 -3.13948 3.12715 -0.02579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000011 0.007735 0.002085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.457309e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 26 26 26 24 14 18 26 10 11 12 7 14 38 25 46 47 8 9 27 10 28 29 11 30 31 32 33 34 35 13 36 37 16 17 15 18 21 19 39 20 40 23 22 41 22 42 24 43 44 25 45 25 48 49 50 1.8365 1.2758 1.3964 1.4704 1.4814 1.4858 1.4825 1.4804 1.3875 1.0217 1.3854 1.0173 1.0152 1.5455 1.5521 1.1055 1.544 1.1052 1.1068 1.539 1.1044 1.1066 1.1264 1.1042 1.106 1.1229 1.5263 1.1211 1.109 1.4163 1.4183 1.5039 1.4333 1.4268 1.4144 1.0976 1.4121 1.0959 1.4145 1.4136 1.0961 1.4155 1.0962 1.3937 1.0945 1.0959 1.4172 1.0946 1.4268 1.1077 1.1012 1.1014 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 18 10 10 11 7 7 14 25 25 46 5 5 5 8 8 9 7 7 7 10 10 28 7 7 7 11 11 30 4 4 4 8 8 32 4 4 4 9 9 34 4 4 4 13 13 36 12 12 16 2 2 5 14 14 18 13 13 19 13 13 20 3 3 15 16 16 22 17 17 22 15 15 24 19 19 20 18 18 25 1 1 21 6 6 23 3 3 3 48 48 49 3 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 11 12 12 14 38 38 46 47 47 8 9 27 9 27 27 10 28 29 28 29 29 11 30 31 30 31 31 8 32 33 32 33 33 9 34 35 34 35 35 13 36 37 36 37 37 16 17 17 5 15 15 18 21 21 19 39 39 20 40 40 15 23 23 22 41 41 22 42 42 24 43 43 20 44 44 25 45 45 21 25 25 23 24 24 48 49 50 49 50 50 121.8885 111.8095 112.5154 112.3714 122.1352 118.8369 118.9316 119.8595 120.7841 119.3257 110.0334 111.7999 106.5089 109.5072 110.5361 108.4108 112.0319 108.1727 110.4421 108.3147 109.9804 107.7634 111.5718 109.1964 108.3509 110.6633 109.0181 107.942 111.0228 110.9027 108.5465 110.3016 109.6518 106.282 110.9073 108.3121 111.2608 109.8674 109.2953 107.1146 113.267 111.9919 106.8302 109.0887 109.0401 106.3327 120.5756 120.5019 118.8833 121.2591 123.7203 114.9594 125.4301 117.1128 116.9742 120.7055 119.5201 119.7742 120.5585 118.3949 121.0415 127.3722 112.179 120.4386 120.0709 119.9032 120.0251 120.2287 119.8554 119.9158 121.7483 119.2147 118.9269 119.5516 120.1966 120.2514 122.3753 117.4138 120.1972 119.5498 118.4685 121.9626 122.0493 121.4758 116.4716 110.9553 104.5418 110.5493 109.7914 109.5605 111.3652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 18 18 18 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 14 14 14 38 38 38 7 7 38 38 46 46 47 47 5 5 5 9 9 9 27 27 27 5 5 5 8 8 8 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 4 4 36 36 37 37 12 12 17 17 12 12 16 16 2 2 5 5 14 14 21 21 14 14 18 18 13 13 39 39 13 13 40 40 3 3 15 15 16 16 41 41 17 17 42 42 15 15 43 43 18 18 45 45 1 1 21 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 18 18 26 26 26 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 14 14 14 14 25 25 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 15 23 48 49 50 8 32 33 8 32 33 9 34 35 9 34 35 13 36 37 13 36 37 8 9 27 8 9 27 2 15 2 15 23 24 23 24 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 16 17 16 17 16 17 19 39 19 39 20 40 20 40 18 21 18 21 3 23 3 23 24 43 24 43 22 41 22 41 22 42 22 42 25 45 25 45 20 44 20 44 19 44 19 44 1 25 1 25 6 24 6 24 6 23 6 -19.2254 159.603 -40.9541 -159.243 80.8111 58.2196 -64.7825 178.8141 -174.2158 62.7822 -53.6213 -58.9659 -179.6052 62.9179 173.3921 52.7529 -64.7241 67.6894 -56.1987 -172.24 -165.044 71.0679 -44.9734 -159.3131 78.7728 -39.4774 24.2942 -97.6199 144.1299 -4.1003 173.1554 172.2891 -10.4552 -179.7118 -0.3953 2.3176 -178.3659 -71.1264 169.5578 51.8453 52.1398 -67.176 175.1115 171.5135 52.1977 -65.5148 69.5401 -53.1058 -170.4383 -52.676 -175.3218 67.3456 -173.3502 64.004 -53.3286 -55.2795 68.0681 -175.2182 63.9528 -172.6996 -55.9859 -178.512 -55.1644 61.5493 56.3425 176.056 -66.6833 178.1445 -62.1421 55.1187 -63.2855 56.428 173.6887 -141.7773 40.5237 -16.3165 165.9845 99.4197 -78.2793 -177.3219 2.8069 0.4139 -179.4573 177.5349 -3.2735 -0.2027 178.989 -41.9003 129.8556 140.9201 -47.324 -11.0679 170.1905 177.1659 -1.5757 -171.2728 4.8686 1.194 177.3355 -0.2837 -179.9523 179.5871 -0.0814 -0.139 179.9581 -179.309 0.788 -178.4665 0.1854 0.4536 179.1055 -0.0628 -179.8448 179.6054 -0.1766 0.2724 -179.9457 -179.8247 -0.0428 178.7366 0.3492 2.5844 -175.8031 -179.5796 1.0717 1.8051 -177.5436 0.768 -179.8793 179.1722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.6858999999997 AuxInfo=1/0/N:26,22,19,20,16,17,8,9,10,11,21,23,12,13,7,15,24,25,18,14,1,6,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:50ClO1ONNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s4;s12;s2s5;s14;s13;s13;s3s15;s16;s17;s15;s19s20;s18;s1s21;s6s23s24;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s6;s6;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.191909 0.000000 5.880197 2.630887 0.000000 7.720994 5.593166 7.344303 0.000000 5.255277 2.318868 4.126690 3.678936 0.000000 3.043512 6.354471 4.793234 9.334982 6.381656 0.000000 6.601219 2.871741 5.126409 2.939352 1.445737 7.823686 0.000000 6.833794 4.253316 6.498716 2.475550 2.455273 8.574055 1.530502 0.000000 7.523526 3.509060 5.410835 2.475751 2.455361 8.478385 1.530467 2.508472 0.000000 6.791132 5.248438 7.137920 1.469026 3.100571 8.713559 2.540740 1.531892 2.903326 0.000000 7.463262 4.686762 6.199428 1.468973 3.101113 8.623232 2.540946 2.903333 1.532011 2.424761 0.000000 8.087117 6.825304 8.295709 1.462732 4.806170 9.803210 4.312504 3.775012 3.775217 2.408765 2.408761 0.000000 8.765974 7.928427 9.569340 2.459126 5.811283 10.802056 5.225268 4.286151 4.932840 2.892092 3.758253 1.505557 0.000000 5.141773 1.228133 2.842628 4.967054 1.386290 5.658934 2.482252 3.710734 3.291609 4.485038 4.157271 6.081587 7.164426 0.000000 3.971423 2.344808 2.398516 5.909068 2.434458 4.173285 3.799132 4.826755 4.546623 5.350029 5.107903 6.809044 7.897227 1.485678 0.000000 8.207914 8.262629 9.860026 3.283089 6.008745 10.528486 5.630389 4.511160 5.675271 3.099331 4.589823 2.500468 1.387968 7.372968 7.942668 0.000000 10.130253 8.839715 10.606540 3.282603 6.858643 12.129558 6.059982 5.103573 5.614406 3.919436 4.544223 2.500032 1.388059 8.199722 9.060501 2.416171 0.000000 4.517207 2.831737 1.363004 7.001875 3.645125 3.696971 4.906861 6.086452 5.421899 6.603412 6.018270 7.861105 9.050705 2.480088 1.380275 9.168464 10.195707 0.000000 9.161394 9.450214 11.147199 4.511452 7.207548 11.656787 6.761806 5.488391 6.892226 4.234879 5.893364 3.782418 2.404147 8.579441 9.158138 1.395124 2.790057 10.423998 0.000000 10.916982 9.958652 11.812557 4.511006 7.929905 13.120764 7.123430 5.984785 6.842132 4.867180 5.857829 3.781994 2.404037 9.299466 10.142789 2.789859 1.395043 11.337952 2.416058 0.000000 2.688840 3.521778 3.667596 5.975164 2.814181 3.718076 4.239681 4.878987 5.154203 5.190863 5.442483 6.709037 7.637675 2.458894 1.381005 7.450286 8.898042 2.416388 8.591252 9.872986 0.000000 10.480278 10.235069 12.058903 5.013807 8.083122 12.904779 7.432474 6.152610 7.403037 4.997538 6.430823 4.281681 2.776123 9.469171 10.186540 2.416292 2.416399 11.441287 1.394942 1.395009 9.736189 0.000000 4.019650 4.205404 2.377937 8.025712 4.783580 2.415456 6.137867 7.194351 6.670143 7.571668 7.093212 8.737111 9.897225 3.755597 2.390498 9.893770 11.116149 1.394926 11.129985 12.229305 2.789917 12.235628 0.000000 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2.171442 3.516270 3.495370 5.386141 6.269745 2.644910 4.052666 7.440895 6.285231 5.249109 8.456485 7.454006 4.539537 8.466271 6.487828 5.919582 6.815506 5.110557 0.000000 7.921794 4.903708 7.621729 2.758411 3.414237 9.663157 2.162282 1.105230 2.802138 2.162894 3.336413 4.095311 4.452679 4.596014 5.801558 5.618055 4.178098 7.110010 6.398352 5.173274 5.944475 6.211588 8.256055 7.269268 8.371746 6.997835 2.455818 0.000000 6.228779 4.560196 6.964289 3.448313 2.679081 8.219103 2.192824 1.106846 3.499141 2.185663 3.929179 4.640675 5.086026 3.895131 4.763857 5.964892 5.183065 6.170251 6.803327 6.123197 4.552692 6.877181 7.124896 5.779708 7.005316 6.666871 2.576668 1.786919 0.000000 8.067330 2.717654 4.875911 3.450723 2.707812 8.552277 2.180816 3.485661 1.104376 3.930138 2.188073 4.643397 5.916685 2.965103 4.315530 7.134832 6.173822 5.037990 8.349226 7.540109 5.338389 8.529873 6.433567 6.654033 7.174863 3.774224 2.521225 3.811814 4.338265 0.000000 8.879857 4.007035 6.578279 2.760312 3.441456 9.847507 2.171405 2.808279 1.106552 3.340681 2.168605 4.093671 5.030500 4.169135 5.597855 6.385263 4.920006 6.559524 7.417999 6.196555 6.339747 7.341495 7.916405 7.719951 8.469488 5.550435 2.438943 2.627234 3.828208 1.788020 0.000000 6.462838 5.121133 6.573632 2.157347 2.856393 8.020627 2.891556 2.204482 3.394485 1.126402 2.775618 2.769818 3.535789 4.176683 4.760969 4.202231 4.286954 5.922213 5.351048 5.413405 4.729098 5.874803 6.836776 5.827326 6.843193 6.133256 3.916235 3.102285 2.508575 4.207921 4.070455 0.000000 7.759217 6.224865 8.162468 2.110575 4.095265 9.625795 3.511207 2.179470 3.922944 1.104203 3.401904 2.651851 2.657422 5.481979 6.286368 3.456661 2.942012 7.536568 4.296686 3.888777 6.195129 4.481931 8.498223 7.329091 8.453502 7.614197 4.343430 2.466040 2.528511 4.966798 4.141665 1.784789 0.000000 9.248747 5.077485 6.519510 2.112693 4.112445 9.890466 3.512683 3.926147 2.179147 3.400650 1.106006 2.643398 3.985079 4.883541 5.956962 5.167838 4.427919 6.659989 6.410579 5.827427 6.769190 6.691952 7.933302 8.006801 8.578664 5.345369 4.325370 4.147885 4.971669 2.540922 2.480039 3.767263 4.211118 0.000000 7.560285 4.222758 5.289061 2.162998 2.833573 8.197733 2.854755 3.362590 2.184395 2.765207 1.122927 2.790578 4.261827 3.648286 4.458698 5.205325 5.031720 5.202400 6.557695 6.417431 5.165816 7.079354 6.378065 6.332063 6.916340 4.376673 3.864310 4.042290 4.177213 2.495462 3.094771 2.609022 3.765549 1.793097 0.000000 8.567034 6.738413 7.681244 2.167820 4.822100 9.673851 4.672574 4.199484 4.278017 2.733040 2.851620 1.121142 2.169254 5.959187 6.540582 2.638016 3.457560 7.380894 4.047389 4.621552 6.796414 4.861175 8.318263 7.791975 8.548417 6.932879 5.753998 4.707737 4.859880 4.984167 4.783612 2.561975 2.977365 3.149408 2.718543 0.000000 9.925819 6.956075 8.184427 2.092774 5.416709 10.881961 4.879822 4.585945 3.985863 3.391088 2.561942 1.109035 2.159596 6.472935 7.336849 3.131849 2.978782 8.127590 4.367479 4.257274 7.842491 4.824704 9.238319 8.972545 9.666710 7.166621 5.842205 4.762104 5.507109 4.649412 4.166759 3.716285 3.687790 2.253116 2.949928 1.785003 0.000000 4.998247 3.223749 4.608736 3.587851 1.021725 6.208797 2.166724 2.608373 3.117788 2.810759 3.260589 4.562734 5.621404 2.083425 2.567643 6.382247 6.261758 3.829920 7.571786 7.465944 2.703152 8.056778 4.813048 3.969534 4.919220 4.419974 2.948599 3.684365 2.649636 3.452609 4.077637 2.226094 3.726778 4.311010 2.776281 4.322143 5.231807 0.000000 9.854426 8.975609 9.898372 4.044486 6.889415 11.272972 6.683619 5.807296 6.456717 4.279621 5.109926 2.757452 2.177670 8.117337 8.585367 1.097555 3.436148 9.472946 2.178711 3.917958 8.580207 3.442594 10.259246 9.432225 10.282694 9.250607 7.718813 6.141099 6.252814 7.274387 6.783540 4.172264 3.871808 5.312524 5.092331 2.380384 3.302337 6.258752 0.000000 10.601851 7.626023 9.790598 2.663053 6.033848 12.184128 4.940638 4.029816 4.470072 3.335788 3.857305 2.737466 2.165833 7.281815 8.404842 3.426492 1.095930 9.520566 3.919411 2.188904 8.679140 3.451052 10.687628 9.933434 10.920733 8.856084 5.582435 3.536774 4.839359 5.472975 4.051566 4.300229 3.002696 3.929176 4.748834 3.794106 3.022167 6.015759 4.330981 0.000000 11.590646 11.026690 12.259227 5.854520 8.880060 13.360461 8.467539 7.303062 8.343550 5.937830 7.155302 4.733634 3.450110 10.200714 10.740488 2.178868 3.919711 11.748446 1.096062 3.439521 10.585015 2.179474 12.518205 11.426851 12.410033 11.621434 9.389866 7.369591 7.619656 9.285113 8.440979 6.070613 5.150313 7.327980 7.355846 4.728405 5.226016 8.281335 2.505819 5.015409 0.000000 12.247153 9.969916 12.187395 5.009753 8.245668 14.154459 7.180745 5.994621 6.929783 5.307502 6.331969 4.731998 3.448800 9.561498 10.610833 3.916622 2.176477 11.802012 3.438617 1.096206 10.679528 2.180149 12.887712 11.859109 12.959742 11.324028 7.737068 5.398322 6.517418 7.962133 6.458635 6.171363 4.540816 6.405629 7.134964 5.588234 5.062723 8.112159 5.014153 2.523038 4.346765 0.000000 2.900787 3.752259 4.695654 5.852392 2.652126 4.599606 3.859752 4.226828 5.148078 4.802932 5.593256 6.820101 7.711786 2.675752 2.181318 8.323006 8.287847 3.435148 9.388357 9.352384 1.094508 9.865390 3.891061 2.148488 3.445274 5.188129 4.070560 5.199232 3.663449 5.295470 6.001982 4.187784 5.466991 6.634257 5.099283 6.497092 7.567231 2.368163 8.151168 8.066059 9.993938 9.937664 0.000000 12.688401 11.454613 13.259645 6.224773 9.449038 14.676653 8.676897 7.386115 8.539475 6.347350 7.636742 5.467269 3.941798 10.817277 11.619440 3.444098 3.445277 12.768766 2.181213 2.183534 11.509267 1.095940 13.688827 12.515238 13.615047 12.514904 9.405292 7.079870 7.737223 9.571578 8.320222 6.878135 5.424244 7.760911 8.169593 5.936290 5.896305 9.058591 4.348587 4.359898 2.513252 2.514344 10.780573 0.000000 4.993533 5.192060 2.466688 8.910250 5.807665 2.712679 7.188595 8.247108 7.659485 8.517656 7.948504 9.602551 10.924528 4.753420 3.444795 11.490555 11.788558 2.150541 12.802869 13.067576 3.891671 13.542962 1.094598 3.423480 2.183336 3.893866 7.382959 9.215378 8.158882 7.089426 8.674294 7.758064 9.450929 8.560040 7.066114 9.048450 9.911272 5.779710 11.011185 11.535123 13.331956 13.784466 4.985263 14.574028 0.000000 2.578994 7.150667 5.695046 10.022304 6.923931 1.017314 8.350320 8.875150 9.337550 9.131928 9.551766 10.653398 11.647997 6.321061 4.868097 11.941823 12.517352 4.565613 13.047398 13.572479 4.045284 13.826198 3.366121 2.658013 2.087468 7.005415 8.555610 9.898986 8.347023 9.154528 10.332737 8.232083 9.764673 10.430580 8.704563 9.984406 11.290400 6.542057 11.429973 12.455227 13.402223 14.303217 4.735435 14.725820 3.724348 0.000000 4.064852 7.027539 4.873712 10.361138 7.214271 1.015225 8.667883 9.440102 9.434466 9.683561 9.659966 10.984784 12.139786 6.372880 4.886954 12.512401 13.050255 4.085538 13.721308 14.210063 4.556593 14.529157 2.677588 3.374257 2.095132 6.285880 8.863463 10.462843 9.086579 9.058672 10.458994 8.801290 10.451963 10.414627 8.754504 10.316284 11.472550 6.961513 11.964772 12.923792 14.119786 14.958328 5.495701 15.490443 2.510339 1.754221 0.000000 6.833433 3.032667 2.134009 5.435723 3.430980 6.256152 4.308811 5.569138 4.014298 5.638377 4.144471 6.140830 7.620545 2.799230 2.943235 8.458641 8.377865 2.721253 9.838488 9.765911 4.250245 10.431263 3.940556 5.098723 5.021295 1.107695 4.773924 6.364628 6.042416 3.290268 5.005828 5.201170 6.720579 4.486253 3.372171 5.855525 6.161539 3.700802 8.161004 7.989316 10.551175 10.433365 4.861805 11.518239 4.295099 7.053893 6.515533 0.000000 7.915157 3.931034 2.046404 7.075313 5.046459 6.704866 5.834692 7.215366 5.417932 7.386277 5.685778 7.756393 9.262891 4.126307 4.106893 10.124280 9.981430 3.328459 11.514652 11.386256 5.472648 12.094572 4.297035 6.090852 5.638057 1.101206 6.092208 7.925734 7.694190 4.482000 6.265699 7.001183 8.479142 5.815485 5.020154 7.506036 7.626759 5.428087 9.812159 9.527181 12.230043 12.017020 6.243338 13.186653 4.227993 7.633836 6.708487 1.807120 0.000000 7.327039 2.215650 2.124159 6.252316 3.809286 6.689043 4.441009 5.932457 4.208742 6.419922 4.907799 7.226564 8.654009 2.765793 3.227452 9.660615 9.179251 2.968371 10.989465 10.564943 4.648908 11.402699 4.268098 5.551517 5.440306 1.101416 4.483047 6.556867 6.377349 3.242022 4.985836 6.202261 7.518563 5.218713 4.473627 7.157672 7.227059 4.456767 9.515065 8.605255 11.795820 11.087623 5.230334 12.472778 4.566614 7.522020 6.902537 1.804728 1.819205 0.000000 0.3146638 0.0719083 0.0642932 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= 295 296 296 296 296 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 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= 21736 NPrTT= 109428 LenC2= 17076 LenP2D= 51793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.21D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 294 294 295 295 295 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1549.24687486114 -1548.64414104417 0.602733816965 -1549.30711981931 -0.662978775137 -1549.58610288326 -0.278983063947 -1549.67743459114 -0.091331707884 -1549.72678371997 -0.049349128828 -1549.73126690517 -0.004483185203 -1549.73248077284 -0.001213867666 -1549.73263692101 -0.000156148168 -1549.73264062215 -0.000003701149 -1549.73256818419 0.000072437963 -1549.73256874750 -0.000000563305 -1549.73256855492 0.000000192579 -1549.73256916485 -0.000000609937 -1549.73256922384 -0.000000058982 -1549.73256922590 -0.000000002066 -1549.73256922612 -0.000000000219 -1549.73256922613 -0.000000000010 -1549.73256923 18 1.544861741085e+03 -8.424843575065e+03 2.934082546548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270579995. IVT= 323906 IEndB= 323906 NGot= 2818572288 MDV= 1563919642 LenX= 1563919642 LenY= 1563819345 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86752165e-01 -1.20677637e+00 -1.43643190e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007128904 -0.045751623 0.005144230 0.000098394 0.058737166 0.023654863 0.021911979 0.019681150 0.012990245 -0.002271018 0.002320701 0.004383867 0.004768646 -0.006271992 0.000156074 -0.014460577 0.009485682 0.006256058 -0.003832326 0.010398637 0.009072827 0.002071490 0.001127218 -0.001106028 -0.004606975 0.005365844 -0.004572714 -0.001267620 0.015314283 0.018130458 0.000194137 0.012249457 0.005948226 -0.011671538 0.001948950 -0.006369436 0.021046039 0.009672736 -0.014764007 -0.004541628 -0.037246883 -0.014645242 -0.041562067 0.013762962 0.012366803 -0.001901843 -0.015420586 0.003720513 -0.011374637 0.007986956 0.000178644 0.020961310 -0.013669942 -0.011110508 0.000534890 -0.011837908 0.005230154 -0.010834361 0.006992968 0.000620465 0.007950879 -0.023597646 -0.001717658 -0.010611872 -0.005459048 0.005724879 0.003851304 0.012114130 -0.002105516 -0.010466544 0.028861926 0.003743423 0.037473964 -0.030386527 -0.016114526 -0.003580881 0.007717799 -0.010072914 0.005260133 0.003445419 0.002485851 -0.003586480 0.003511332 -0.000018254 0.003078434 -0.003846419 0.004386338 0.006054020 0.001586366 -0.000820025 -0.004321729 0.003471095 0.001926378 0.008371598 -0.013868180 -0.006656016 -0.007893519 -0.004900372 -0.005276839 -0.004438125 0.001324829 -0.005057721 0.009778117 -0.010306500 -0.006940621 0.008898549 -0.011104855 -0.004583571 0.000999397 0.006853346 -0.002412363 0.000773921 -0.004457825 -0.003017827 0.006492299 -0.001686679 -0.001778496 0.002356523 0.005798564 -0.002922995 0.000019332 -0.006382686 0.002784959 -0.006066025 0.003161015 0.000072897 -0.003743220 -0.000368164 0.003222658 -0.005585436 -0.002815737 0.002665140 0.004137781 0.001517443 -0.001727374 0.000557826 -0.004990382 0.000081466 0.002748971 0.000199366 -0.001006352 0.002623872 -0.004339717 -0.010053906 0.001809736 0.004321332 0.003044277 -0.009076215 -0.000219003 -0.003140785 0.058737166 0.011917322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1549.77519019424 -1549.77523020604 -0.000040011802 -1549.77523001226 0.000000193788 -1549.77523038413 -0.000000371877 -1549.77523041802 -0.000000033888 -1549.77523042822 -0.000000010199 -1549.77523042892 -0.000000000703 -1549.77523042901 -0.000000000089 -1549.77523042900 0.000000000007 -1549.77523043 9 1.543018764688e+03 -8.326032097839e+03 2.885759193832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270579995. IVT= 323906 IEndB= 323906 NGot= 2818572288 MDV= 1563919642 LenX= 1563919642 LenY= 1563819345 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708636 -18.788069 -18.727010 -14.021798 -14.019548 -13.995098 -9.998907 -9.975291 -9.970979 -9.959545 -9.940037 -9.936465 -9.927838 -9.924751 -9.923572 -9.922136 -9.919394 -9.913591 -9.906669 -9.905578 -9.905355 -9.905278 -9.904945 -9.902796 -9.899991 -9.892421 -9.187547 -7.013033 -6.999819 -6.999332 -0.963731 -0.938964 -0.860119 -0.854121 -0.837309 -0.793575 -0.774960 -0.761862 -0.725854 -0.694567 -0.688721 -0.683151 -0.674650 -0.672092 -0.628912 -0.621041 -0.586045 -0.572893 -0.570707 -0.555462 -0.544180 -0.530617 -0.520689 -0.502845 -0.491866 -0.487226 -0.468926 -0.460534 -0.444877 -0.434797 -0.424571 -0.420736 -0.418500 -0.410153 -0.405384 -0.401736 -0.399156 -0.393951 -0.390590 -0.383073 -0.371766 -0.369881 -0.365190 -0.360602 -0.359856 -0.353615 -0.343688 -0.342671 -0.338245 -0.333800 -0.319464 -0.312204 -0.308983 -0.306397 -0.301344 -0.296900 -0.292278 -0.287434 -0.279780 -0.279086 -0.268855 -0.255538 -0.225366 -0.219323 -0.215286 -0.200848 -0.196026 -0.182377 -0.172077 -0.052451 -0.038774 -0.038575 -0.037126 -0.022084 0.005888 0.046147 0.051342 0.058778 0.078779 0.080180 0.086846 0.093799 0.095761 0.102265 0.106096 0.108599 0.113462 0.118232 0.123072 0.130110 0.131046 0.136183 0.140435 0.144257 0.153252 0.155048 0.155699 0.157689 0.164817 0.168920 0.171204 0.176302 0.177741 0.180084 0.186922 0.192142 0.198138 0.201726 0.205334 0.209647 0.213122 0.218616 0.221808 0.223741 0.230555 0.234503 0.241073 0.243433 0.247673 0.260302 0.266209 0.269867 0.277331 0.279017 0.281932 0.288643 0.292980 0.298729 0.302990 0.304911 0.314194 0.317668 0.326034 0.330484 0.333780 0.337848 0.344367 0.347612 0.353259 0.357464 0.360415 0.362200 0.369766 0.372538 0.373364 0.375882 0.386332 0.395095 0.396547 0.396609 0.404259 0.405853 0.409785 0.411799 0.414849 0.422212 0.425185 0.432316 0.437103 0.440304 0.446184 0.449128 0.462714 0.470562 0.475957 0.481955 0.489171 0.499564 0.507288 0.509563 0.516740 0.518307 0.528561 0.529021 0.537705 0.557953 0.574730 0.589840 0.596046 0.604915 0.611603 0.622314 0.626574 0.632644 0.648556 0.654811 0.658332 0.671647 0.696374 0.699785 0.710105 0.717112 0.729653 0.746730 0.759126 0.775512 0.792624 0.809810 0.820434 0.825506 0.833568 0.840649 0.859134 0.873557 0.880698 0.895346 0.898229 0.899170 0.904702 0.915807 0.923973 0.939040 0.950781 0.958959 0.969620 0.973866 0.996191 1.000844 1.005436 1.018568 1.026981 1.032244 1.043960 1.054402 1.065470 1.073128 1.084760 1.104328 1.106888 1.115074 1.123081 1.140411 1.154289 1.160315 1.170215 1.176329 1.180503 1.187849 1.200205 1.218200 1.237833 1.251236 1.259895 1.271875 1.325499 1.334548 1.356759 1.373679 1.385257 1.443366 1.468190 1.491460 1.512581 1.597612 1.750213 1.783342 5.873690 5.909087 5.919220 8.826447 22.280888 22.330870 22.489696 22.499529 22.534319 22.537816 22.557584 22.574251 22.592704 22.595586 22.600744 22.632271 22.657607 22.667908 22.679924 22.686437 22.691510 22.697798 22.778230 22.781400 31.482540 31.507468 31.548854 41.560938 41.591085 217.729667 137.016923 29.116450 29.117310 22.045074 22.046758 22.048893 15.956607 15.956628 15.956785 15.955175 15.959694 15.958052 15.957175 15.958061 15.953841 15.958189 15.953540 15.955269 15.955950 15.955830 15.953331 15.956317 15.955049 15.956521 15.954542 15.956375 21.398286 20.479724 20.496809 20.498028 2.529491 2.443511 1.855887 1.754138 2.025225 2.169875 1.496849 2.164839 1.531412 1.621142 1.494186 1.699482 1.873121 1.617279 1.718962 1.676896 1.646186 1.399283 1.493560 1.516587 1.447855 1.641716 1.472428 1.388457 1.406673 1.578293 1.557490 1.021105 1.162971 1.675054 1.528023 1.154640 1.268834 1.263336 1.289889 1.217589 1.213172 1.285014 1.604163 1.343790 1.245588 1.240438 1.209306 1.406908 1.405747 1.331404 1.467161 1.810541 1.657059 1.470889 1.240386 1.118418 1.353187 1.453138 1.414352 1.354655 1.673320 1.573942 1.627733 2.221975 1.988806 1.828343 1.128434 1.216168 1.961872 2.250723 1.774392 1.785478 1.663430 1.816628 1.382738 1.712424 1.394822 2.599468 2.035401 1.948077 1.333418 1.374991 1.346823 1.199889 1.263659 1.358379 1.404730 1.684844 1.334366 1.270622 1.347287 1.489533 1.358714 1.500005 1.115401 1.380517 1.202729 1.431962 1.260855 1.341561 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22403 0.97458 1.01031 1.08445 0.93446 1.80268 1.78883 1.79608 0.22752 0.22859 0.22821 0.91981 0.74390 0.83419 0.97377 0.71223 0.85318 1.13251 0.85919 0.96826 0.87717 1.29816 1.03347 1.04815 0.44745 0.22852 0.39300 1.13229 0.85942 0.94182 0.89720 1.15148 1.09588 1.19004 0.34935 0.27343 0.37932 1.15941 0.83085 0.83024 0.76206 1.00831 1.03048 0.97032 0.17689 0.18187 0.12717 1.15918 0.83111 0.82282 0.73138 0.96648 0.99504 1.14509 0.12262 0.18892 0.44236 1.15902 0.83142 0.81162 0.75250 1.01843 1.02708 1.11383 0.28571 0.28094 0.40601 1.17437 0.81416 0.73186 0.56645 0.81994 0.86392 0.90241 0.02607 0.04446 0.10550 1.17426 0.81416 0.72123 0.65446 0.89077 0.89585 0.88435 0.12800 0.16677 0.14079 1.17427 0.81415 0.72308 0.64162 0.91732 0.88399 0.86667 0.15440 0.15378 0.09639 1.17433 0.81420 0.72917 0.63855 0.91754 0.86046 0.85343 0.18308 0.12432 0.09080 1.17433 0.81420 0.73056 0.63332 0.85275 0.88446 0.89153 0.12544 0.13973 0.13256 1.17431 0.81411 0.72962 0.67874 0.86432 0.92135 0.85811 0.08466 0.21935 0.13460 1.17442 0.81396 0.75660 0.40121 0.86795 0.88097 0.82849 -0.07205 -0.13903 0.04034 1.17450 0.81396 0.78496 0.27240 0.86714 0.87185 0.75753 0.07372 0.04551 0.18111 1.17424 0.81395 0.73855 0.45696 0.88704 0.88011 0.86993 0.01519 -0.01978 0.00426 1.17439 0.81406 0.75109 0.55548 0.89124 0.88545 0.83495 0.15517 0.15112 0.23695 1.17439 0.81401 0.75145 0.55853 0.88341 0.90123 0.82778 0.05667 0.23380 0.17582 1.17447 0.81383 0.77205 0.35344 0.90841 0.79446 0.81627 0.04571 0.00926 0.10893 1.17442 0.81415 0.75546 0.51956 0.88119 0.89667 0.82432 0.05298 0.16632 0.13551 1.17442 0.81414 0.75492 0.52520 0.88690 0.88293 0.83278 0.07941 0.06585 0.21208 1.17436 0.81397 0.74958 0.54519 0.88876 0.87067 0.86111 0.20015 0.07380 0.19524 1.17442 0.81417 0.75508 0.53442 0.89803 0.87826 0.82545 0.16583 0.04986 0.14970 1.17424 0.81411 0.73896 0.55863 0.90297 0.87408 0.88163 0.25647 0.16633 0.19967 1.17437 0.81394 0.72761 0.74575 0.92910 0.79294 0.84150 0.16928 0.08627 0.11728 1.17441 0.81404 0.76834 0.27853 0.84027 0.87078 0.85696 -0.09818 -0.07283 -0.11258 1.17436 0.81429 0.74935 0.69607 0.80368 0.87172 0.95673 0.11369 0.15357 0.19779 0.51462 0.21747 0.51105 0.26910 0.51194 0.27574 0.51106 0.25544 0.51178 0.27722 0.51175 0.32475 0.51497 0.23738 0.51654 0.26691 0.51048 0.31352 0.51149 0.29737 0.51234 0.26393 0.49528 0.19341 0.51637 0.25153 0.51246 0.22435 0.51626 0.25894 0.51627 0.25862 0.51178 0.21949 0.51597 0.25638 0.50943 0.24078 0.48753 0.19159 0.49405 0.19114 0.51275 0.28013 0.51413 0.25930 0.50584 0.21083 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.080658 -0.285887 -0.270219 -0.077602 -0.405006 -0.686546 -0.049142 -0.470654 -0.425674 -0.385878 -0.378897 -0.479183 0.447135 0.157304 0.179562 -0.449897 -0.377093 0.203167 -0.220572 -0.228624 -0.372818 -0.245222 -0.567078 -0.398049 0.680265 -0.531251 0.267911 0.219844 0.212314 0.233495 0.211000 0.163500 0.247650 0.216548 0.175993 0.191145 0.223729 0.311305 0.232095 0.263193 0.224805 0.225110 0.268733 0.227656 0.249795 0.320875 0.314805 0.207122 0.226569 0.283324 0.00000 -3.57776658e-01 -1.05715495e+00 -8.67413968e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9094 -2.6870 -2.2047 3.5928 -147.8136 -161.2986 -158.5050 -15.8185 -13.1797 -0.8483 8.0588 -5.4262 -2.6325 -15.8185 -13.1797 -0.8483 47.4278 34.4247 -28.1653 -38.3416 -140.8427 -29.6516 -43.0471 32.8419 -35.8956 -14.9884 -15210.1894 -3052.3175 -1375.9538 -259.5080 -1007.9596 332.8179 252.8357 -378.8358 271.1141 -3043.2010 -3188.9812 -721.9465 236.9041 -145.7073 176.9579 0 -1549.7752304 5.88E-9 2.585E-5 5.9915013,-4.0342723,-1.957229,-11.760685,-9.7987693,-0.6306635 C01 [X(C20H24Cl1N3O2)] -0.3577767 -1.057155 -0.867414 @ 0.000006450 0.000019004 -0.000026334 0.000013422 0.000089764 0.000012290 0.000022807 -0.000092904 -0.000007916 -0.000003347 0.000002492 0.000001054 0.000021461 0.000018227 -0.000022439 -0.000014930 0.000005744 -0.000001182 -0.000011814 0.000010670 -0.000000110 -0.000010578 -0.000018703 -0.000000828 0.000000194 0.000002899 0.000005423 0.000001191 0.000007522 0.000015674 0.000001299 0.000009520 -0.000001505 -0.000004827 -0.000001794 -0.000002612 0.000008941 -0.000007097 -0.000020413 0.000024903 -0.000146193 -0.000024383 -0.000077350 0.000032146 0.000046868 0.000011126 0.000017309 0.000006285 -0.000038257 -0.000009536 0.000025810 0.000048283 0.000073501 -0.000030219 -0.000012004 0.000005000 0.000008620 0.000024991 0.000010674 -0.000009235 0.000032407 -0.000018255 -0.000025128 0.000005912 -0.000021071 -0.000016605 -0.000004130 -0.000042995 0.000043078 -0.000062917 -0.000007723 0.000046347 0.000053521 0.000029126 -0.000056991 -0.000034237 0.000095615 -0.000021847 -0.000002108 -0.000009134 0.000006195 0.000003480 -0.000006744 -0.000000825 -0.000000294 -0.000003268 -0.000000005 -0.000003392 -0.000003183 0.000007195 0.000001570 -0.000006464 0.000007447 0.000001063 -0.000006340 -0.000005839 0.000004696 -0.000005402 -0.000005920 -0.000000887 -0.000002205 0.000007465 0.000000221 0.000000881 0.000002794 0.000000891 0.000000440 0.000000139 -0.000000291 -0.000003558 0.000008556 -0.000007589 -0.000003065 0.000017347 -0.000000690 -0.000000612 -0.000006378 0.000002029 -0.000002115 -0.000005396 0.000005463 0.000001231 -0.000008924 0.000000525 -0.000010093 0.000000192 -0.000001704 -0.000000209 -0.000000580 0.000003708 -0.000002564 -0.000002896 -0.000002952 0.000018136 -0.000005030 0.000002381 0.000002251 -0.000008336 0.000006322 0.000005349 -0.000001719 -0.000005790 -0.000006701 0.000003767 0.000006256 -0.000005011 0.000026270 -0.000015426 -0.000014563 0.000020782 349.6858999999997 AuxInfo=1/0/N:26,22,19,20,16,17,8,9,10,11,21,23,12,13,7,15,24,25,18,14,1,6,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:50ClO1ONNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s4;s12;s2s5;s14;s13;s13;s3s15;s16;s17;s15;s19s20;s18;s1s21;s6s23s24;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s6;s6;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000002780 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.6858999999997 0 1 AuxInfo=1/0/N:26,22,19,20,16,17,8,9,10,11,21,23,12,13,7,15,24,25,18,14,1,6,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:50ClO1ONNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s4;s12;s2s5;s14;s13;s13;s3s15;s16;s17;s15;s19s20;s18;s1s21;s6s23s24;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s6;s6;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3374.inp" -scrdir="/scratch/" chk=000002780-Freq.chk nprocshared=12 mem=21GB #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 000002780 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000434 0.000086 0.078605 0.024348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.577488e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2347.4789408944 316 732 316 99 99 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 0 349.6858999999997 AuxInfo=1/0/N:26,22,19,20,16,17,8,9,10,11,21,23,12,13,7,15,24,25,18,14,1,6,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:50ClO1ONNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s4;s12;s2s5;s14;s13;s13;s3s15;s16;s17;s15;s19s20;s18;s1s21;s6s23s24;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s6;s6;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278677 0.000000 6.032813 3.278158 0.000000 8.410762 5.427113 7.221061 0.000000 5.477650 2.321599 4.327108 3.682548 0.000000 3.056458 6.532445 4.780639 9.672582 6.511207 0.000000 6.745964 2.842884 5.473744 2.959417 1.480429 7.961333 0.000000 6.944885 4.310888 6.774317 2.493971 2.479457 8.637616 1.545470 0.000000 7.981592 3.297501 5.621473 2.491606 2.511455 8.834241 1.552122 2.529737 0.000000 7.283436 5.203461 7.112238 1.481435 3.101876 8.901433 2.561804 1.544045 2.933252 0.000000 8.235191 4.410934 6.040619 1.485797 3.111151 9.068910 2.556186 2.929222 1.538994 2.457186 0.000000 9.125865 6.679542 8.032897 1.482461 4.869027 10.324535 4.377536 3.828298 3.823323 2.464611 2.466165 0.000000 9.914778 7.904962 9.450935 2.512914 5.975921 11.417824 5.345659 4.417696 4.976672 3.068956 3.821437 1.526267 0.000000 5.279964 1.275781 3.162867 4.903520 1.387491 5.774391 2.510380 3.772454 3.257181 4.474966 4.046095 6.058070 7.266015 0.000000 4.147777 2.453473 2.536559 5.906109 2.438821 4.285080 3.836443 4.853444 4.614980 5.344512 5.117260 6.868908 8.081752 1.503892 0.000000 10.221002 8.966890 10.235095 3.737992 6.905374 11.784927 6.473036 5.471479 6.227055 4.024034 4.986573 2.556245 1.416262 8.197952 8.829194 0.000000 10.644876 8.245102 10.188661 2.972646 6.451139 12.296692 5.533802 4.494004 5.164666 3.498136 4.318390 2.557023 1.418263 7.755634 8.743080 2.440843 0.000000 4.648346 3.147249 1.396418 6.942272 3.708799 3.752080 5.051259 6.177802 5.558431 6.557504 5.976639 7.789700 9.104404 2.610600 1.433308 9.813883 9.852030 0.000000 11.201416 10.176840 11.588070 4.908338 8.087343 12.957438 7.560582 6.403961 7.385639 5.075321 6.247633 3.859323 2.460060 9.420714 10.072810 1.414362 2.823664 11.116020 0.000000 11.585281 9.542107 11.543511 4.349276 7.698230 13.420974 6.768360 5.585812 6.510177 4.664017 5.724588 3.857032 2.458076 9.033729 9.993108 2.820423 1.412146 11.145856 2.444506 0.000000 2.799954 3.558023 3.773734 6.290057 2.921484 3.732038 4.312927 4.946149 5.396033 5.422471 5.807262 7.199681 8.237900 2.500660 1.426805 8.844333 8.910481 2.438313 9.995214 10.049344 0.000000 11.851086 10.439592 12.192263 5.158698 8.442285 13.734765 7.693109 6.457224 7.511082 5.346786 6.561023 4.371404 2.845858 9.800083 10.607370 2.449944 2.451633 11.731981 1.413581 1.415503 10.553924 0.000000 4.113365 4.473728 2.332861 8.093542 4.873156 2.451778 6.287214 7.274953 6.900031 7.591905 7.225500 8.844952 10.112676 3.881396 2.471756 10.691563 10.937452 1.414538 11.972679 12.189086 2.797810 12.672848 0.000000 1.836501 4.759747 4.197530 7.528648 4.295794 2.453415 5.700850 6.256463 6.754513 6.628256 7.069891 8.316735 9.329166 3.798666 2.463909 9.799970 10.086741 2.811914 10.932266 11.185908 1.393696 11.582908 2.418024 0.000000 2.811882 5.178587 3.673103 8.398949 5.157597 1.385364 6.606567 7.355904 7.461122 7.670158 7.750136 9.127706 10.260203 4.391327 2.899786 10.728929 11.090201 2.481144 11.930980 12.253070 2.466488 12.648421 1.417163 1.426822 0.000000 7.024561 2.920115 1.470377 6.361615 4.001770 6.133918 4.867717 6.252452 4.645680 6.521024 5.034800 7.164276 8.634235 3.029411 3.071075 9.518933 9.317139 2.506259 10.887803 10.708411 4.468768 11.431799 3.697127 5.212237 4.944088 0.000000 6.952453 2.580510 5.650032 3.926119 2.084235 8.165952 1.105535 2.193036 2.171442 3.516269 3.495370 5.386141 6.269745 2.644910 4.052666 7.440895 6.285231 5.249110 8.456484 7.454006 4.539537 8.466270 6.487828 5.919582 6.815506 5.110557 0.000000 7.921794 4.903708 7.621729 2.758412 3.414237 9.663157 2.162281 1.105230 2.802138 2.162894 3.336413 4.095311 4.452679 4.596014 5.801558 5.618056 4.178099 7.110011 6.398352 5.173275 5.944474 6.211588 8.256055 7.269268 8.371745 6.997835 2.455818 0.000000 6.228778 4.560195 6.964288 3.448313 2.679081 8.219102 2.192823 1.106846 3.499141 2.185663 3.929179 4.640675 5.086027 3.895130 4.763856 5.964892 5.183065 6.170251 6.803327 6.123197 4.552692 6.877181 7.124895 5.779708 7.005315 6.666871 2.576667 1.786919 0.000000 8.067329 2.717653 4.875910 3.450723 2.707812 8.552276 2.180817 3.485661 1.104376 3.930138 2.188073 4.643397 5.916685 2.965103 4.315530 7.134832 6.173822 5.037990 8.349226 7.540109 5.338389 8.529873 6.433566 6.654033 7.174862 3.774223 2.521225 3.811815 4.338265 0.000000 8.879856 4.007035 6.578279 2.760312 3.441456 9.847506 2.171404 2.808280 1.106552 3.340681 2.168605 4.093671 5.030500 4.169135 5.597855 6.385263 4.920006 6.559524 7.417999 6.196555 6.339747 7.341495 7.916405 7.719951 8.469488 5.550435 2.438942 2.627234 3.828208 1.788020 0.000000 6.462838 5.121132 6.573632 2.157348 2.856393 8.020627 2.891556 2.204482 3.394484 1.126403 2.775618 2.769818 3.535790 4.176684 4.760968 4.202231 4.286954 5.922214 5.351048 5.413405 4.729098 5.874803 6.836775 5.827326 6.843193 6.133255 3.916234 3.102286 2.508575 4.207920 4.070455 0.000000 7.759217 6.224865 8.162469 2.110576 4.095265 9.625795 3.511206 2.179470 3.922943 1.104203 3.401904 2.651851 2.657422 5.481980 6.286368 3.456662 2.942012 7.536568 4.296686 3.888777 6.195129 4.481931 8.498223 7.329091 8.453501 7.614197 4.343430 2.466040 2.528511 4.966798 4.141665 1.784789 0.000000 9.248747 5.077484 6.519510 2.112693 4.112445 9.890465 3.512683 3.926147 2.179146 3.400651 1.106007 2.643399 3.985079 4.883541 5.956962 5.167839 4.427920 6.659989 6.410580 5.827428 6.769190 6.691953 7.933301 8.006801 8.578664 5.345369 4.325370 4.147885 4.971668 2.540922 2.480039 3.767263 4.211119 0.000000 7.560285 4.222758 5.289061 2.162998 2.833573 8.197733 2.854756 3.362590 2.184394 2.765207 1.122927 2.790578 4.261826 3.648287 4.458699 5.205325 5.031719 5.202400 6.557694 6.417431 5.165816 7.079353 6.378065 6.332063 6.916340 4.376673 3.864310 4.042291 4.177213 2.495462 3.094771 2.609022 3.765548 1.793097 0.000000 8.567034 6.738413 7.681244 2.167821 4.822100 9.673851 4.672575 4.199484 4.278017 2.733040 2.851620 1.121143 2.169253 5.959188 6.540582 2.638016 3.457559 7.380894 4.047388 4.621552 6.796414 4.861175 8.318263 7.791975 8.548417 6.932878 5.753998 4.707738 4.859880 4.984167 4.783613 2.561975 2.977365 3.149409 2.718543 0.000000 9.925820 6.956074 8.184428 2.092774 5.416710 10.881961 4.879823 4.585946 3.985863 3.391088 2.561943 1.109036 2.159596 6.472936 7.336849 3.131849 2.978783 8.127591 4.367479 4.257275 7.842492 4.824704 9.238319 8.972546 9.666710 7.166620 5.842205 4.762105 5.507109 4.649412 4.166759 3.716285 3.687790 2.253117 2.949928 1.785003 0.000000 4.998247 3.223749 4.608736 3.587850 1.021725 6.208797 2.166724 2.608372 3.117788 2.810759 3.260588 4.562733 5.621404 2.083425 2.567644 6.382247 6.261758 3.829921 7.571786 7.465944 2.703152 8.056778 4.813048 3.969535 4.919220 4.419974 2.948598 3.684365 2.649636 3.452608 4.077636 2.226094 3.726778 4.311010 2.776281 4.322143 5.231807 0.000000 9.854426 8.975608 9.898372 4.044486 6.889415 11.272971 6.683619 5.807297 6.456717 4.279622 5.109926 2.757452 2.177671 8.117338 8.585367 1.097556 3.436148 9.472946 2.178711 3.917958 8.580207 3.442594 10.259245 9.432225 10.282693 9.250606 7.718813 6.141100 6.252814 7.274387 6.783540 4.172263 3.871808 5.312525 5.092331 2.380384 3.302338 6.258752 0.000000 10.601851 7.626023 9.790599 2.663054 6.033848 12.184129 4.940638 4.029816 4.470072 3.335788 3.857306 2.737466 2.165833 7.281816 8.404843 3.426492 1.095931 9.520566 3.919411 2.188904 8.679140 3.451052 10.687628 9.933434 10.920733 8.856084 5.582435 3.536775 4.839360 5.472976 4.051566 4.300229 3.002696 3.929177 4.748835 3.794106 3.022168 6.015759 4.330982 0.000000 11.590646 11.026690 12.259227 5.854520 8.880060 13.360461 8.467539 7.303062 8.343550 5.937830 7.155302 4.733634 3.450111 10.200714 10.740488 2.178868 3.919711 11.748446 1.096062 3.439521 10.585015 2.179475 12.518205 11.426851 12.410033 11.621434 9.389865 7.369592 7.619656 9.285113 8.440980 6.070614 5.150314 7.327981 7.355845 4.728404 5.226016 8.281335 2.505819 5.015409 0.000000 12.247153 9.969915 12.187396 5.009753 8.245668 14.154459 7.180745 5.994621 6.929783 5.307501 6.331969 4.731998 3.448800 9.561499 10.610833 3.916621 2.176477 11.802012 3.438617 1.096206 10.679527 2.180149 12.887712 11.859109 12.959742 11.324028 7.737068 5.398323 6.517418 7.962133 6.458636 6.171363 4.540816 6.405630 7.134964 5.588234 5.062723 8.112159 5.014153 2.523038 4.346765 0.000000 2.900787 3.752259 4.695654 5.852392 2.652126 4.599605 3.859752 4.226828 5.148078 4.802933 5.593256 6.820101 7.711786 2.675752 2.181318 8.323006 8.287847 3.435148 9.388356 9.352383 1.094508 9.865390 3.891061 2.148488 3.445273 5.188129 4.070561 5.199232 3.663449 5.295470 6.001982 4.187784 5.466991 6.634257 5.099283 6.497092 7.567231 2.368163 8.151168 8.066060 9.993938 9.937664 0.000000 12.688401 11.454612 13.259645 6.224773 9.449038 14.676652 8.676897 7.386114 8.539474 6.347350 7.636742 5.467269 3.941798 10.817277 11.619439 3.444097 3.445276 12.768766 2.181214 2.183534 11.509267 1.095940 13.688826 12.515238 13.615046 12.514903 9.405291 7.079870 7.737223 9.571578 8.320222 6.878134 5.424244 7.760912 8.169592 5.936290 5.896305 9.058590 4.348587 4.359898 2.513252 2.514343 10.780572 0.000000 4.993532 5.192060 2.466687 8.910250 5.807665 2.712679 7.188596 8.247108 7.659485 8.517657 7.948504 9.602551 10.924528 4.753420 3.444795 11.490555 11.788558 2.150541 12.802869 13.067576 3.891672 13.542962 1.094598 3.423480 2.183336 3.893866 7.382960 9.215378 8.158881 7.089425 8.674294 7.758064 9.450930 8.560040 7.066115 9.048450 9.911272 5.779710 11.011185 11.535124 13.331957 13.784466 4.985264 14.574027 0.000000 2.578995 7.150667 5.695046 10.022304 6.923931 1.017314 8.350320 8.875150 9.337550 9.131929 9.551766 10.653398 11.647997 6.321061 4.868097 11.941824 12.517352 4.565614 13.047397 13.572479 4.045284 13.826198 3.366121 2.658014 2.087468 7.005415 8.555611 9.898987 8.347023 9.154528 10.332737 8.232083 9.764673 10.430580 8.704563 9.984407 11.290400 6.542057 11.429973 12.455227 13.402223 14.303217 4.735435 14.725820 3.724348 0.000000 4.064852 7.027540 4.873711 10.361139 7.214271 1.015226 8.667884 9.440102 9.434467 9.683561 9.659966 10.984784 12.139786 6.372880 4.886954 12.512401 13.050255 4.085538 13.721308 14.210063 4.556594 14.529157 2.677588 3.374257 2.095133 6.285880 8.863463 10.462843 9.086579 9.058672 10.458994 8.801290 10.451964 10.414627 8.754504 10.316285 11.472551 6.961513 11.964772 12.923793 14.119786 14.958328 5.495701 15.490443 2.510339 1.754221 0.000000 6.833432 3.032666 2.134009 5.435722 3.430979 6.256153 4.308811 5.569138 4.014298 5.638376 4.144471 6.140830 7.620545 2.799230 2.943235 8.458641 8.377865 2.721253 9.838487 9.765910 4.250245 10.431262 3.940556 5.098723 5.021295 1.107694 4.773924 6.364628 6.042415 3.290267 5.005827 5.201169 6.720579 4.486252 3.372171 5.855526 6.161539 3.700801 8.161004 7.989316 10.551174 10.433365 4.861805 11.518238 4.295100 7.053894 6.515533 0.000000 7.915156 3.931034 2.046405 7.075314 5.046459 6.704866 5.834693 7.215367 5.417933 7.386278 5.685778 7.756394 9.262892 4.126308 4.106893 10.124281 9.981431 3.328459 11.514652 11.386257 5.472648 12.094572 4.297034 6.090852 5.638057 1.101206 6.092208 7.925734 7.694190 4.482000 6.265699 7.001183 8.479143 5.815485 5.020155 7.506037 7.626760 5.428087 9.812159 9.527182 12.230044 12.017021 6.243338 13.186653 4.227993 7.633836 6.708487 1.807121 0.000000 7.327039 2.215650 2.124160 6.252316 3.809286 6.689044 4.441010 5.932457 4.208742 6.419922 4.907799 7.226563 8.654009 2.765793 3.227453 9.660615 9.179251 2.968371 10.989464 10.564943 4.648908 11.402698 4.268098 5.551517 5.440306 1.101416 4.483047 6.556867 6.377349 3.242021 4.985836 6.202261 7.518562 5.218712 4.473627 7.157672 7.227059 4.456767 9.515065 8.605255 11.795820 11.087623 5.230334 12.472778 4.566614 7.522020 6.902538 1.804728 1.819205 0.000000 C20H24ClN3O2 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 0 349.6858999999997 AuxInfo=1/0/N:26,22,19,20,16,17,8,9,10,11,21,23,12,13,7,15,24,25,18,14,1,6,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,25.1/rA:50ClO1ONNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s4;s12;s2s5;s14;s13;s13;s3s15;s16;s17;s15;s19s20;s18;s1s21;s6s23s24;s3;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s17;s19;s20;s21;s22;s23;s6;s6;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3146639 0.0719083 0.0642932 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= 21736 NPrTT= 109428 LenC2= 17076 LenP2D= 51793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.21D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 295 295 295 295 295 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1549.33650398398 -1548.72234789106 0.614156092921 -1549.29635731262 -0.574009421562 -1549.59242939925 -0.296072086629 -1549.72446311747 -0.132033718222 -1549.76645854087 -0.041995423394 -1549.77287549185 -0.006416950983 -1549.77457898633 -0.001703494477 -1549.77481176160 -0.000232775278 -1549.77482071522 -0.000008953612 -1549.77508460246 -0.000263887242 -1549.77508337563 0.000001226832 -1549.77508555960 -0.000002183976 -1549.77508571378 -0.000000154177 -1549.77508588775 -0.000000173967 -1549.77508589616 -0.000000008419 -1549.77508589635 -0.000000000181 -1549.77508589631 0.000000000033 -1549.77508589638 -0.000000000070 -1549.77508590 19 1.543019540195e+03 -8.326033097523e+03 2.885759530537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270580519. IVT= 324430 IEndB= 324430 NGot= 2818572288 MDV= 1563919118 LenX= 1563919118 LenY= 1563818821 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= 50086 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= 2818571468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270270937. 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= 50086 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= 2.15D-14 1.00D-09 XBig12= 5.22D+02 1.10D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.75D+02 2.13D+00. 150 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 7.50D-01 6.92D-02. 150 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 5.81D-04 2.85D-03. 99 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.08D-07 3.40D-05. 8 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 1.09D-11 5.57D-07. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 4.38D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 710 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.419 -5.268 267.661 37.467 -0.999 190.406 486.975 -9.948 532.359 97.246 -19.725 353.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5772.200S 2017-04-13T02:56:41.000+02:00 -100.70863 -18.78807 -18.72702 -14.02181 -14.01954 -13.99507 -9.99891 -9.97529 -9.97098 -9.95954 -9.94004 -9.93647 -9.92783 -9.92473 -9.92357 -9.92213 -9.91940 -9.91359 -9.90667 -9.90557 -9.90535 -9.90527 -9.90494 -9.90278 -9.89998 -9.89242 -9.18754 -7.01303 -6.99982 -6.99933 -0.96373 -0.93897 -0.86011 -0.85411 -0.83731 -0.79357 -0.77495 -0.76186 -0.72584 -0.69457 -0.68873 -0.68315 -0.67465 -0.67209 -0.62891 -0.62104 -0.58604 -0.57290 -0.57071 -0.55546 -0.54418 -0.53062 -0.52068 -0.50284 -0.49186 -0.48722 -0.46893 -0.46052 -0.44484 -0.43480 -0.42457 -0.42073 -0.41850 -0.41015 -0.40539 -0.40174 -0.39915 -0.39395 -0.39059 -0.38307 -0.37177 -0.36988 -0.36519 -0.36060 -0.35986 -0.35362 -0.34369 -0.34267 -0.33825 -0.33380 -0.31946 -0.31220 -0.30899 -0.30640 -0.30134 -0.29690 -0.29227 -0.28743 -0.27978 -0.27908 -0.26886 -0.25554 -0.22536 -0.21933 -0.21529 -0.20086 -0.19602 -0.18238 -0.17207 -0.05245 -0.03877 -0.03858 -0.03713 -0.02208 0.00588 0.04615 0.05134 0.05878 0.07879 0.08019 0.08685 0.09381 0.09577 0.10227 0.10610 0.10860 0.11347 0.11824 0.12307 0.13012 0.13105 0.13618 0.14044 0.14426 0.15325 0.15505 0.15571 0.15769 0.16482 0.16892 0.17120 0.17631 0.17774 0.18008 0.18692 0.19215 0.19813 0.20173 0.20534 0.20966 0.21314 0.21862 0.22181 0.22374 0.23055 0.23451 0.24107 0.24343 0.24768 0.26033 0.26621 0.26987 0.27733 0.27902 0.28192 0.28868 0.29302 0.29874 0.30300 0.30492 0.31419 0.31768 0.32603 0.33049 0.33377 0.33786 0.34439 0.34764 0.35327 0.35747 0.36041 0.36221 0.36978 0.37255 0.37337 0.37589 0.38632 0.39516 0.39653 0.39660 0.40427 0.40589 0.40976 0.41179 0.41484 0.42221 0.42519 0.43232 0.43711 0.44031 0.44620 0.44914 0.46273 0.47055 0.47597 0.48196 0.48916 0.49957 0.50727 0.50958 0.51674 0.51830 0.52856 0.52903 0.53773 0.55796 0.57474 0.58986 0.59606 0.60492 0.61162 0.62233 0.62658 0.63265 0.64852 0.65480 0.65833 0.67164 0.69634 0.69981 0.71013 0.71711 0.72969 0.74673 0.75913 0.77551 0.79271 0.80980 0.82044 0.82562 0.83356 0.84065 0.85915 0.87365 0.88069 0.89535 0.89824 0.89916 0.90471 0.91580 0.92399 0.93904 0.95078 0.95904 0.96963 0.97388 0.99617 1.00084 1.00544 1.01857 1.02694 1.03225 1.04395 1.05439 1.06548 1.07312 1.08475 1.10434 1.10686 1.11510 1.12310 1.14042 1.15429 1.16032 1.17021 1.17633 1.18048 1.18786 1.20019 1.21818 1.23781 1.25123 1.25991 1.27187 1.32551 1.33455 1.35678 1.37366 1.38525 1.44338 1.46817 1.49147 1.51256 1.59763 1.75021 1.78334 5.87372 5.90911 5.91923 8.82646 22.28089 22.33088 22.48970 22.49953 22.53432 22.53782 22.55759 22.57425 22.59272 22.59559 22.60075 22.63228 22.65761 22.66792 22.67993 22.68644 22.69152 22.69780 22.77824 22.78140 31.48255 31.50746 31.54888 41.56094 41.59107 217.72967 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.080684 -0.285879 -0.270196 -0.077161 -0.405110 -0.686593 -0.049096 -0.470684 -0.425460 -0.386138 -0.379153 -0.479336 0.447290 0.157385 0.179548 -0.449896 -0.377120 0.203134 -0.220596 -0.228594 -0.372747 -0.245239 -0.567072 -0.397911 0.680204 -0.531277 0.267937 0.219796 0.212324 0.233449 0.210923 0.163467 0.247690 0.216541 0.176020 0.191149 0.223776 0.311298 0.232054 0.263201 0.224803 0.225085 0.268706 0.227660 0.249793 0.320875 0.314798 0.207134 0.226573 0.283331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O N N N C C C C C C C C C C C C C C C C C C C C -0.080684 -0.285879 -0.270196 -0.077161 -0.093812 -0.050919 0.218841 -0.038564 0.018912 0.025018 0.013407 -0.064411 0.447290 0.157385 0.179548 -0.217842 -0.113919 0.203134 0.004206 -0.003509 -0.104041 -0.017580 -0.317279 -0.397911 0.680204 0.185761 0.00000 3.18855258e-01 7.98076213e-01 -1.12195285e+00 3.19418779e+02 -5.26761972e+00 2.67660864e+02 3.74672455e+01 -9.99053477e-01 1.90406262e+02 -4.5328 -3.1955 0.0015 0.0016 0.0018 6.6435 13.8199 15.8608 29.0795 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6141 15.8409 28.9007 35.5564 48.5813 55.4910 64.6197 89.8914 96.6047 119.9243 149.8604 172.1036 182.8173 202.2862 217.8752 229.1425 239.0330 255.3998 261.3590 278.3165 290.4138 302.2225 324.0870 335.0772 352.4937 363.9771 387.1187 403.5310 406.6064 409.5249 433.4334 455.6608 462.8027 479.2082 486.4511 533.6361 543.4746 547.9821 597.0051 600.4560 616.8965 621.8057 663.9008 680.6657 705.2922 714.9720 721.2529 737.5599 749.8483 770.0104 800.8817 805.3727 811.1092 859.1645 860.1887 877.5572 883.6151 901.9866 918.8682 924.5441 955.1477 982.3525 986.8593 990.1794 992.2908 1000.7712 1013.8237 1025.7006 1026.1614 1042.8594 1054.2674 1075.8973 1092.4357 1101.2443 1115.1933 1120.2418 1135.1244 1144.6477 1155.3692 1169.2810 1179.2596 1182.7796 1192.5807 1194.2422 1211.2849 1235.1210 1247.3500 1250.7384 1269.9453 1292.9707 1295.4485 1305.9321 1311.0673 1331.6435 1335.5819 1348.3165 1361.5611 1367.4155 1379.6070 1382.0736 1396.8585 1414.5842 1440.3812 1442.8985 1447.4933 1452.7944 1455.0326 1457.6927 1459.7544 1472.7061 1477.0899 1482.5899 1485.0337 1504.5450 1544.1703 1581.9621 1594.3235 1614.6798 1617.9932 1643.7675 2786.0367 2825.2062 2845.2068 2971.8500 2986.5479 2997.9308 3000.7276 3025.3567 3030.6942 3044.7234 3063.2673 3071.0688 3082.8786 3113.0042 3121.2415 3122.7716 3135.2796 3146.0952 3153.7992 3156.7293 3161.4275 3537.9143 3553.6727 3700.9909 7.0418 5.4866 3.9740 4.1514 4.9789 4.3795 4.9885 5.2626 4.0270 4.8460 5.7131 4.1738 4.6590 2.2282 3.7748 4.2488 2.5635 4.1197 3.5826 1.9676 4.7105 3.8632 2.4038 3.1164 5.7395 3.2317 2.0306 2.6625 2.8290 1.3265 2.7845 2.8800 2.7525 1.4960 2.9241 3.0769 1.4164 3.1660 4.5971 5.1639 6.3621 5.8341 3.4167 4.2947 2.2144 5.5001 3.7813 1.6832 4.6253 2.7224 1.9063 2.8930 4.3412 1.9161 1.2482 3.0497 1.4504 2.1400 1.5493 5.1208 2.5884 1.4452 1.7205 4.3568 2.5508 1.3771 1.6806 2.1763 2.7305 1.9599 1.8477 1.6086 1.4367 2.4261 1.4331 2.0405 2.7209 2.0715 1.6617 1.0687 1.1102 1.1589 1.6467 1.8754 2.4878 1.6796 1.5368 1.4646 1.4911 1.3573 2.6811 1.8603 1.3722 1.5681 1.3297 1.4944 1.4309 1.3919 3.1104 3.3763 1.7932 4.8116 2.0491 1.1966 1.4095 1.2639 1.3351 1.1634 1.1198 1.1434 1.0803 1.9180 1.1771 4.2177 6.6504 6.2709 6.1738 6.1612 1.7524 2.4922 1.0713 1.0710 1.0703 1.0341 1.0860 1.0622 1.0631 1.0854 1.0851 1.0865 1.1015 1.1018 1.0974 1.0869 1.1055 1.0862 1.0913 1.0958 1.0910 1.0917 1.1015 1.0776 1.0454 1.1037 0.0008 0.0008 0.0020 0.0031 0.0069 0.0079 0.0123 0.0251 0.0221 0.0411 0.0756 0.0728 0.0917 0.0537 0.1056 0.1314 0.0863 0.1583 0.1442 0.0898 0.2341 0.2079 0.1488 0.2062 0.4202 0.2522 0.1793 0.2554 0.2756 0.1311 0.3082 0.3523 0.3473 0.2024 0.4077 0.5162 0.2465 0.5601 0.9654 1.0970 1.4265 1.3290 0.8873 1.1723 0.6490 1.6565 1.1590 0.5395 1.5323 0.9510 0.7204 1.1056 1.6827 0.8334 0.5442 1.3838 0.6672 1.0258 0.7707 2.5789 1.3913 0.8217 0.9872 2.5168 1.4798 0.8126 1.0177 1.3490 1.6941 1.2559 1.2100 1.0971 1.0102 1.7335 1.0501 1.5087 2.0656 1.5991 1.3069 0.8609 0.9096 0.9552 1.3799 1.5759 2.1506 1.5097 1.4088 1.3499 1.4169 1.3369 2.6510 1.8692 1.3897 1.6383 1.3975 1.6007 1.5630 1.5334 3.4880 3.7997 2.0614 5.6728 2.5048 1.4678 1.7400 1.5717 1.6654 1.4565 1.4058 1.4611 1.3887 2.4839 1.5295 5.6252 9.3431 9.2464 9.2460 9.4643 2.7030 3.9675 4.8993 5.0368 5.1047 5.3811 5.7074 5.6246 5.6399 5.8533 5.8722 5.9345 6.0900 6.1227 6.1453 6.2059 6.3452 6.2405 6.3204 6.3904 6.3936 6.4095 6.4861 7.9467 7.7786 8.9070 0.0201 0.3485 0.1100 0.1473 1.8554 0.0762 1.6021 3.3949 8.0344 1.6870 3.1623 2.9997 1.4016 2.8987 1.0698 5.2912 0.5530 5.4476 0.1780 11.1264 6.9353 10.9490 1.1290 4.4231 6.3929 3.4706 12.6232 13.0477 1.2179 106.5142 16.9220 58.8938 15.1524 78.6649 5.1772 10.7004 65.7371 17.5536 2.2205 8.2344 0.2208 22.6335 8.7365 8.9240 33.2294 15.4428 1.5226 55.4912 6.6575 30.4489 1.6185 4.0650 3.8323 40.4962 0.3552 6.4663 24.2861 11.5807 1.4634 19.0771 5.0397 2.7978 5.1743 1.5128 38.7436 0.7168 6.1773 3.4557 24.7095 6.0534 6.5804 16.6598 8.3947 25.1508 5.1224 27.8024 4.5110 36.5022 13.2636 1.1090 2.5177 5.9237 51.2635 122.3557 5.0619 34.1180 25.3030 175.1380 9.1137 33.9065 15.9410 42.8343 24.8221 27.6275 11.6039 17.9275 10.9231 6.4241 56.1726 13.2260 2.4489 0.6444 32.6816 112.2825 93.7126 91.1789 266.4302 65.1283 3.2684 5.9067 56.6506 23.5490 24.2353 69.7494 42.1913 163.6537 1.1397 6.8156 10.9374 501.2407 101.7476 81.2161 152.0217 58.9016 21.1041 20.0722 13.4369 49.7322 35.8998 26.6765 26.1229 43.1815 40.7547 8.7144 16.4358 0.1133 16.4113 34.3611 3.8384 3.2284 28.8574 31.5852 110.1832 37.2401 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.21 0.05 -0.11 -0.04 -0.05 0.01 -0.14 -0.04 0.11 0.01 -0.04 -0.01 0.00 -0.10 -0.04 0.08 0.08 0.01 0.00 -0.11 -0.04 -0.01 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