Gaussian 09 GINC-KIMIK2030 CBGUSER 000019286 EM64L-G09RevD.01 24-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 327.70179999999976 1 1 AuxInfo=1/0/N:8,9,24,13,14,15,10,12,18,19,16,21,22,11,25,23,17,20,5,7,6,4,1,3,2/E:(1,2)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:51ClNNCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s4;s5;s6;s7;s2;s10;s12s14;s11;s16;s17;s17;s3;s18s20;s19s20;s3;s3;s1s23;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s18;s19;s21;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3206.inp" -scrdir="/scratch/" chk=000019286.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019286 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 35 14 14 12 12 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 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 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 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 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 R53 1 2 2 2 3 3 3 4 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 6 7 13 20 23 24 5 6 8 9 7 10 11 12 26 27 28 29 30 31 14 32 16 33 15 34 35 36 37 15 38 39 17 40 18 19 21 41 22 42 21 22 43 44 25 45 46 47 48 49 50 51 1.7814 1.3007 1.4104 1.4714 1.4101 1.4497 1.4495 1.5005 1.5453 1.5307 1.5307 1.3914 1.3851 1.4662 1.3857 1.0967 1.096 1.0957 1.0967 1.0959 1.0959 1.3968 1.0844 1.3264 1.0841 1.3971 1.0843 1.0936 1.0938 1.093 1.4048 1.0867 1.0868 1.4332 1.0868 1.4056 1.4056 1.3949 1.0868 1.3949 1.0881 1.3948 1.3949 1.0836 1.0859 1.5205 1.0986 1.0977 1.0953 1.0958 1.096 1.0918 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 6 6 7 20 20 23 5 5 5 6 6 8 4 4 7 2 2 4 2 2 5 4 4 4 26 26 27 4 4 4 29 29 30 5 5 14 6 6 16 7 7 15 2 2 2 35 35 36 10 10 15 12 12 14 11 11 17 16 16 18 17 17 21 17 17 22 3 3 21 18 18 20 19 19 20 3 3 3 25 25 45 3 3 3 47 47 48 1 1 1 23 23 50 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 7 13 13 23 24 24 6 8 9 8 9 9 7 10 10 4 11 11 5 12 12 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 16 33 33 15 34 34 35 36 37 36 37 37 15 38 38 14 39 39 17 40 40 18 19 19 21 41 41 22 42 42 21 22 22 20 43 43 20 44 44 25 45 46 45 46 46 47 48 49 48 49 49 23 50 51 50 51 51 110.1735 130.1983 119.6282 120.4235 120.4332 119.1403 100.0672 111.3552 111.3636 111.0597 111.0485 111.4508 108.6143 130.5509 120.8349 111.2305 126.7253 122.0441 109.9145 128.2458 121.8397 111.583 111.3841 111.3395 107.4974 107.3537 107.4612 111.5233 111.1715 111.4804 107.1583 107.5891 107.7044 118.2207 121.3093 120.47 121.8632 113.8684 124.2299 117.6499 122.5611 119.789 108.8902 108.9251 109.6258 111.0755 109.2254 109.0822 120.6827 119.7496 119.5678 120.7722 119.716 119.5118 122.8418 119.9196 117.2337 120.782 120.7159 118.5021 120.751 122.3663 116.8573 120.7469 120.4507 118.8023 119.996 120.0047 119.9993 120.0003 116.6449 123.3441 120.0004 117.6897 122.3065 111.0227 109.1522 111.5443 108.9488 111.3693 104.558 110.9217 111.4618 111.1826 109.4153 107.1221 106.5486 111.4226 107.2404 106.9276 113.5631 110.4019 106.9557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 13 6 6 13 13 6 6 6 7 7 7 23 23 24 24 20 20 20 24 24 24 20 20 20 23 23 23 6 6 8 8 9 9 5 5 8 8 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 10 10 4 4 7 7 2 2 4 4 2 2 5 5 5 5 32 32 6 6 33 33 7 7 34 34 10 10 38 38 11 11 40 40 16 16 19 19 16 16 18 18 17 17 41 41 17 17 42 42 3 3 22 22 3 3 21 21 3 3 3 45 45 45 46 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 6 6 6 6 7 7 7 7 13 13 13 13 13 13 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 4 11 4 11 5 12 5 12 35 36 37 35 36 37 21 22 21 22 25 45 46 25 45 46 47 48 49 47 48 49 7 10 7 10 7 10 2 11 2 11 2 11 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 12 2 12 14 32 14 32 16 33 16 33 15 34 15 34 15 38 15 38 17 40 17 40 14 39 14 39 12 39 12 39 18 19 18 19 21 41 21 41 22 42 22 42 20 43 20 43 20 44 20 44 18 43 18 43 19 44 19 44 1 50 51 1 50 51 1 50 51 -0.005 179.9535 179.9274 -0.1141 -0.0066 -179.9387 -179.9473 0.1207 -118.6127 120.1146 0.8276 61.3144 -59.9583 -179.2454 -20.637 159.4009 159.998 -19.9641 89.7685 -150.1166 -35.0803 -90.8583 29.2566 144.2928 74.3635 -47.8236 -166.5468 -105.0096 132.8033 14.0802 -0.0168 179.9389 117.453 -62.5913 -117.4771 62.4786 0.0134 -179.9474 -117.6759 62.3633 117.7078 -62.253 -58.6929 61.4487 -178.6211 51.8973 172.0389 -68.031 176.286 -63.5724 56.3577 57.4179 176.9443 -62.8658 -53.1706 66.3558 -173.4543 -177.5656 -58.0393 62.1507 0.0156 179.9527 -179.9452 -0.008 -179.9482 0.0301 0.0029 179.9812 89.2421 -88.5928 -90.8035 91.3616 179.9268 -0.0706 0.002 -179.9954 0.0079 179.9992 -179.9706 0.0207 -179.2021 -0.0343 -1.5969 177.5709 0.0088 -179.9954 -179.9937 0.0021 -0.014 179.9902 179.9947 -0.0011 -20.0089 160.05 160.8023 -19.1388 -179.9415 -1.8293 0.0009 178.1131 179.9415 0.0314 -0.0009 -179.911 0.0006 178.8486 -178.2122 0.6359 -0.0006 -179.3472 179.911 0.5643 -179.9642 1.2684 -0.0021 -178.7696 179.9642 -0.7203 0.0021 179.3176 179.6348 -59.1367 60.9734 59.3991 -179.3724 -59.2623 -55.4177 65.8108 -174.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 306 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 51 51 51 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= 21321 NPrTT= 106632 LenC2= 16539 LenP2D= 50643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.19D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00177 0.00361 0.00400 0.00491 0.00829 0.00930 0.01015 0.01150 0.01205 0.01448 0.01575 0.01756 0.01778 0.01905 0.01978 0.02063 0.02066 0.02076 0.02088 0.02095 0.02100 0.02103 0.02117 0.02133 0.02147 0.02169 0.02175 0.02212 0.02221 0.02275 0.02630 0.02678 0.03054 0.04431 0.04763 0.05304 0.05322 0.05421 0.05546 0.05610 0.05659 0.05701 0.05892 0.06890 0.07273 0.07316 0.07627 0.07966 0.09384 0.12237 0.12639 0.14495 0.14768 0.15721 0.15873 0.15933 0.15971 0.15986 0.15993 0.16000 0.16000 0.16001 0.16003 0.16006 0.16011 0.16020 0.16032 0.16059 0.16066 0.16085 0.16137 0.16142 0.16259 0.16298 0.16510 0.18547 0.21520 0.21951 0.21996 0.22110 0.22437 0.22544 0.22905 0.23053 0.23274 0.24242 0.24623 0.24976 0.25005 0.25305 0.25976 0.26494 0.27898 0.28468 0.29239 0.30137 0.31122 0.32632 0.33391 0.33898 0.34030 0.34050 0.34075 0.34094 0.34112 0.34154 0.34195 0.34227 0.34272 0.34355 0.34417 0.34486 0.34655 0.34736 0.34947 0.35053 0.35176 0.35202 0.35240 0.35349 0.35468 0.35537 0.35599 0.35741 0.35998 0.37754 0.37855 0.38920 0.40288 0.41009 0.41522 0.41781 0.42742 0.42868 0.43726 0.44709 0.45177 0.45346 0.45919 0.46495 0.47318 0.47507 0.48607 0.53289 0.58562 0.64551 RFO step: Lambda=-5.68108445D-08. 1 2 3 0.00111012 0.00000170 0.00000000 0.00000163 0.00000011 0.00000011 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 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 3.55056 2.59951 2.71059 2.78302 2.61315 2.80019 2.79637 2.89277 2.92163 2.94923 2.94876 2.67331 2.65062 2.67919 2.65844 2.08537 2.08575 2.08414 2.08536 2.08407 2.08588 2.68045 2.06973 2.64842 2.07053 2.67476 2.06712 2.07508 2.08619 2.08589 2.67693 2.06803 2.06821 2.71255 2.07211 2.71613 2.71389 2.62851 2.06944 2.63212 2.07290 2.72951 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1.90822 2.10749 2.08989 2.08580 2.11287 2.08214 2.08817 2.21662 2.06004 2.00652 2.16803 2.07782 2.03733 2.12580 2.09651 2.06087 2.13339 2.07525 2.07454 2.12511 2.10837 2.04971 2.11338 2.06911 2.10067 2.10669 2.07780 2.09862 1.94571 1.89674 1.92842 1.90994 1.92163 1.85914 1.94200 1.94566 1.90446 1.89889 1.88629 1.88474 1.89385 1.85486 1.85459 1.96466 1.96326 1.92565 -0.00137 3.13621 -3.14154 -0.00396 0.00105 -3.14020 3.14124 -0.00001 -3.13103 1.06860 -1.04824 0.01216 -2.07140 2.09494 -0.04809 3.09017 3.08297 -0.06195 1.52841 -2.64834 -0.61441 -1.60298 0.50346 2.53738 1.15153 -0.97169 -3.05184 -2.00012 2.15985 0.07970 -0.00047 3.14073 2.06722 -1.07477 -2.06671 1.07449 0.00110 -3.13606 -2.04605 1.09998 2.04781 -1.08934 -1.00490 1.07517 -3.12163 0.95001 3.03008 -1.16672 -3.14115 -1.06108 1.02530 0.99901 3.11497 -1.08127 -0.95525 1.16072 -3.03553 3.13519 -1.03203 1.05491 -0.00028 3.14100 -3.14153 -0.00025 -3.14105 0.00036 0.00012 3.14153 3.13902 -0.00574 -0.00749 3.13094 3.14144 0.00045 0.00022 -3.14076 0.00002 3.14137 -3.14139 -0.00004 3.13254 -0.00685 -0.00585 3.13795 -0.00008 -3.14142 3.14093 -0.00042 -0.00004 3.14130 -3.14139 -0.00005 -0.00101 -3.14042 3.13844 -0.00098 -3.13536 0.01052 0.00410 -3.13320 3.13503 -0.00184 -0.00455 -3.14142 0.00420 -3.13145 3.14159 0.00594 -0.00333 -3.13225 3.13354 0.00462 3.12651 -0.02113 -0.01185 3.12369 -3.12701 0.00176 0.01139 3.14016 -3.10993 -1.06206 1.12654 1.07457 3.12244 -0.97214 -0.96322 1.08465 -3.00993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.007122 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.630953e-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 R53 1 2 2 2 3 3 3 4 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 6 7 13 20 23 24 5 6 8 9 7 10 11 12 26 27 28 29 30 31 14 32 16 33 15 34 35 36 37 15 38 39 17 40 18 19 21 41 22 42 21 22 43 44 25 45 46 47 48 49 50 51 1.8789 1.3756 1.4344 1.4727 1.3828 1.4818 1.4798 1.5308 1.5461 1.5607 1.5604 1.4147 1.4026 1.4178 1.4068 1.1035 1.1037 1.1029 1.1035 1.1028 1.1038 1.4184 1.0953 1.4015 1.0957 1.4154 1.0939 1.0981 1.104 1.1038 1.4166 1.0944 1.0944 1.4354 1.0965 1.4373 1.4361 1.3909 1.0951 1.3929 1.0969 1.4444 1.4399 1.093 1.0922 1.5415 1.1029 1.1027 1.1062 1.1051 1.1 1.1 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 6 6 7 20 20 23 5 5 5 6 6 8 4 4 7 2 2 4 2 2 5 4 4 4 26 26 27 4 4 4 29 29 30 5 5 14 6 6 16 7 7 15 2 2 2 35 35 36 10 10 15 12 12 14 11 11 17 16 16 18 17 17 21 17 17 22 3 3 21 18 18 20 19 19 20 3 3 3 25 25 45 3 3 3 47 47 48 1 1 1 23 23 50 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 7 13 13 23 24 24 6 8 9 8 9 9 7 10 10 4 11 11 5 12 12 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 16 33 33 15 34 34 35 36 37 36 37 37 15 38 38 14 39 39 17 40 40 18 19 19 21 41 41 22 42 42 21 22 22 20 43 43 20 44 44 25 45 46 45 46 46 47 48 49 48 49 49 23 50 51 50 51 51 111.5385 124.7873 123.6741 122.0097 120.6177 117.37 101.528 110.0872 110.1004 111.7098 111.6501 111.3546 109.6838 130.5042 119.812 109.0037 121.4992 129.4967 108.2459 129.0613 122.6928 111.2552 109.3403 111.8695 107.9816 108.3028 107.9595 111.2413 111.8392 109.3673 108.2921 107.9845 107.9865 118.6478 121.2583 120.0939 125.5389 116.5671 117.8937 117.0395 122.8818 120.0787 109.4887 110.6267 110.5944 108.3891 108.3657 109.3166 120.7506 119.7415 119.5078 121.0573 119.2983 119.6444 127.0036 118.0289 114.9675 124.2201 119.0501 116.7297 121.799 120.1218 118.0787 122.2351 118.9023 118.8621 121.7618 120.7973 117.4406 121.0879 118.5506 120.3606 120.7038 119.0499 120.2423 111.4787 108.6743 110.4899 109.4317 110.1034 106.5222 111.2674 111.4748 109.1173 108.7997 108.0805 107.9871 108.5078 106.2725 106.2564 112.5689 112.4889 110.3352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 13 6 6 13 13 6 6 6 7 7 7 23 23 24 24 20 20 20 24 24 24 20 20 20 23 23 23 6 6 8 8 9 9 5 5 8 8 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 8 8 8 4 4 10 10 4 4 7 7 2 2 4 4 2 2 5 5 5 5 32 32 6 6 33 33 7 7 34 34 10 10 38 38 11 11 40 40 16 16 19 19 16 16 18 18 17 17 41 41 17 17 42 42 3 3 22 22 3 3 21 21 3 3 3 45 45 45 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 6 6 6 6 7 7 7 7 13 13 13 13 13 13 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 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-66.8347 -179.9602 -60.7783 58.7599 57.2329 178.4681 -61.9612 -54.7434 66.4918 -173.9375 179.6289 -59.1359 60.4348 -0.0202 179.9598 -179.9965 -0.0164 -179.9646 0.0227 0.006 179.9933 179.856 -0.314 -0.4189 179.411 179.9929 0.0309 0.0172 -179.9448 0.0024 179.9849 -179.985 -0.0025 179.4961 -0.3995 -0.3318 179.7726 -0.0084 -179.9909 179.9548 -0.0278 -0.0012 179.9813 -179.9837 -0.0012 -0.0389 -179.9205 179.8594 -0.0222 -179.6506 0.5994 0.2335 -179.5165 179.6274 -0.1031 -0.2629 -179.9934 0.2413 -179.4165 179.9962 0.3384 -0.184 -179.4627 179.5466 0.2679 179.1413 -1.207 -0.6755 178.9761 -179.1736 0.0965 0.6452 179.9153 -178.1805 -60.85 64.5561 61.5759 178.9064 -55.6874 -55.1839 62.1467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 327.70179999999976 AuxInfo=1/0/N:8,9,24,13,14,15,10,12,18,19,16,21,22,11,25,23,17,20,5,7,6,4,1,3,2/E:(1,2)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:51ClNNCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s4;s5;s6;s7;s2;s10;s12s14;s11;s16;s17;s17;s3;s18s20;s19s20;s3;s3;s1s23;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s18;s19;s21;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5358764 0.0609130 0.0588176 -10.07700 -10.06757 -10.04147 -10.03860 -10.03806 -10.02990 -10.02913 -10.02826 -10.02731 -10.02457 -10.01841 -10.01811 -10.01355 -10.01285 -10.00593 -10.00237 -9.99995 -9.99991 -9.99228 -9.98961 -9.23753 -7.06308 -7.04937 -7.04910 -1.10237 -0.96636 -0.92773 -0.90519 -0.88719 -0.86616 -0.85445 -0.83081 -0.82123 -0.80642 -0.78241 -0.77730 -0.75678 -0.75401 -0.73416 -0.71246 -0.70015 -0.67656 -0.65683 -0.65418 -0.64833 -0.63361 -0.61438 -0.60529 -0.59271 -0.58208 -0.57596 -0.56200 -0.54256 -0.54090 -0.53364 -0.52930 -0.52061 -0.51933 -0.51306 -0.50873 -0.50207 -0.49842 -0.49374 -0.47741 -0.47513 -0.47376 -0.46735 -0.46491 -0.45988 -0.45167 -0.44941 -0.44202 -0.44085 -0.43895 -0.43650 -0.43524 -0.42945 -0.41822 -0.41510 -0.40506 -0.39742 -0.38826 -0.35795 -0.35027 -0.33517 -0.32466 -0.32147 -0.31807 -0.25920 -0.23234 -0.17106 -0.16380 -0.14702 -0.13107 -0.08515 -0.05766 -0.05745 -0.04981 -0.02878 -0.02425 -0.02216 -0.01965 -0.01146 -0.00036 0.00455 0.00520 0.01152 0.01361 0.01514 0.01828 0.01936 0.02284 0.02901 0.03440 0.03654 0.03909 0.04276 0.04722 0.04954 0.05441 0.05881 0.06231 0.06834 0.07526 0.07670 0.07987 0.08467 0.08588 0.08891 0.09725 0.09801 0.10087 0.10380 0.11880 0.12372 0.12596 0.13120 0.13436 0.13651 0.14649 0.14874 0.15488 0.15621 0.15867 0.16392 0.16658 0.17188 0.17519 0.18172 0.18762 0.19324 0.19813 0.20267 0.21498 0.22044 0.22603 0.23275 0.23673 0.24002 0.24303 0.24633 0.25158 0.25895 0.26230 0.26669 0.26750 0.27367 0.27830 0.28371 0.28745 0.28973 0.29381 0.29824 0.30138 0.30381 0.30454 0.30659 0.31827 0.32056 0.32101 0.33175 0.33732 0.33894 0.34887 0.35134 0.35870 0.35966 0.36393 0.37340 0.37624 0.38383 0.38838 0.41537 0.41757 0.42325 0.44111 0.44980 0.45630 0.45981 0.46779 0.48123 0.48823 0.49817 0.50582 0.51229 0.52670 0.53294 0.54377 0.55548 0.56140 0.56970 0.58468 0.59589 0.60863 0.61084 0.62038 0.64108 0.64723 0.65823 0.67802 0.68614 0.69967 0.70551 0.74003 0.75108 0.77860 0.79177 0.80173 0.81080 0.81846 0.82515 0.83591 0.85040 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-0.56534 -0.07265 0.56335 -0.51008 0.43136 0.01337 0.69239 -0.27816 0.00955 -0.17060 -0.06703 0.43769 0.08067 -0.23291 0.55049 -0.88177 -0.13509 -0.92085 0.37806 0.38864 -0.04626 0.57645 0.24963 -0.14488 -0.06377 0.23505 -0.08674 0.04017 0.03419 0.17909 -0.40560 0.21373 0.37928 0.23848 0.26739 0.34985 -0.06436 -0.07507 0.52637 0.11523 0.31873 0.43735 -0.20801 0.44160 -0.38232 -0.08095 0.10164 -0.06868 0.17466 0.08893 0.46132 0.23700 0.53736 -0.01782 -0.20691 -0.02558 0.43944 -0.25555 -0.20318 0.15835 0.16109 -0.13495 -0.21219 -0.30214 -0.11067 -0.11538 0.31738 0.10703 0.17897 -0.07028 -0.42527 -0.05592 -0.05119 -0.01801 -0.02205 0.03634 0.04406 0.02791 -0.09867 -0.03855 -0.00150 -0.03962 -0.04331 -0.03522 0.11885 -0.10788 0.18778 -0.23848 -0.10089 -0.09429 0.23049 -0.21799 -0.43343 -0.26173 -0.09796 0.26471 -0.06490 0.05220 -0.15558 -0.06817 0.17658 0.59681 -0.11476 -1.28861 -0.05284 -0.31490 0.05108 -0.30691 -0.19090 -0.17276 0.85788 -0.54962 -0.61196 0.08247 -0.74963 -0.17521 0.20836 0.56260 0.38426 -0.97532 -0.10793 0.97893 0.13286 0.93639 0.16869 -0.22802 -0.33260 0.51624 0.15830 0.13262 0.13273 0.99031 -0.01600 -0.56343 0.52269 1.05551 0.30005 -0.09528 0.20781 0.59031 -0.30876 -0.09056 0.25620 -0.04518 -0.38658 0.44418 0.22883 0.14333 -0.06705 0.13353 0.25003 -0.12056 -0.17805 -0.10355 -0.06094 0.01244 0.01324 -0.00966 0.02099 -0.16354 -0.01957 -0.00419 -0.00612 0.03370 0.03180 0.00165 0.00777 0.04754 0.10938 -0.01400 -0.00230 -0.00590 0.00023 0.00021 0.01474 -0.00304 0.03469 -0.00131 0.01373 -0.01038 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 8.0004 -3.0137 -0.8596 8.5923 -52.5553 -138.8411 -143.0101 16.0945 -9.9635 7.9689 58.9135 -27.3723 -31.5412 16.0945 -9.9635 7.9689 393.6156 -77.0135 17.5924 106.0430 -158.3752 43.1976 105.3525 -32.7259 18.0609 38.5646 -16530.3069 -1729.7349 -1041.4294 1336.3642 -662.4025 480.7528 87.5886 -270.4894 105.3524 -3664.9136 -3520.5442 -441.6437 344.7858 -169.6454 134.2665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.70179999999976 AuxInfo=1/0/N:8,9,24,13,14,15,10,12,18,19,16,21,22,11,25,23,17,20,5,7,6,4,1,3,2/E:(1,2)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:51ClNNCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s4;s5;s6;s7;s2;s10;s12s14;s11;s16;s17;s17;s3;s18s20;s19s20;s3;s3;s1s23;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s18;s19;s21;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5310672 0.0591737 0.0542587 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 289 289 289 289 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 106632 LenC2= 16313 LenP2D= 49827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.98D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 285 285 285 285 285 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1421.43887902640 -1421.53654054537 -0.097661518977 -1421.38227726147 0.154263283900 -1420.36871466646 1.013562595018 -1420.36887156945 -0.000156902995 -1415.21224799106 5.156623578393 -1420.51439994481 -5.302151953754 -1416.66089985935 3.853500085464 -1421.66915473021 -5.008254870862 -1421.75715596742 -0.088001237212 -1421.83631541050 -0.079159443076 -1421.84995274057 -0.013637330072 -1421.85104143247 -0.001088691895 -1421.85183955064 -0.000798118171 -1421.85197509855 -0.000135547911 -1421.85199964899 -0.000024550446 -1421.85200182931 -0.000002180316 -1421.85200234715 -0.000000517834 -1421.85200246964 -0.000000122497 -1421.85200247277 -0.000000003125 -1421.85200247437 -0.000000001603 -1421.85200247447 -0.000000000100 -1421.85200247441 0.000000000060 -1421.85200247 23 1.417184647675e+03 -7.581634359336e+03 2.604225606369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.14761126e+00 -1.18567001e+00 -3.38188924e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 7 7 6 6 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 1 1 -0.019187293 0.033955810 -0.002947315 0.011060159 -0.018182044 -0.017266646 0.020161659 0.001896461 -0.000380311 0.003863277 -0.007303706 -0.006830938 -0.004175914 0.006151703 0.005558133 -0.036824970 0.031474358 0.028869080 0.024491524 -0.003453694 -0.002317744 -0.008722021 -0.004842352 0.009533416 -0.008067300 0.009234384 -0.006957043 0.000462534 0.006391083 0.006233878 0.046102278 0.016383064 -0.029163045 0.002939929 -0.011394635 -0.010586785 -0.010034902 0.003626423 0.002066285 0.011529024 -0.000217778 0.000389664 0.009107002 -0.001563987 -0.000909065 -0.019779772 -0.020934022 0.018674201 0.000097311 -0.000416532 0.003469415 -0.014585812 0.007048532 -0.003206006 -0.005447745 -0.004410635 0.004899414 -0.049565596 -0.002050433 -0.001060558 0.023610410 0.020789992 -0.005204254 0.015638341 -0.021669213 0.006260973 -0.005375273 0.004527512 0.002929833 -0.005067572 -0.005189052 0.003384441 0.007792032 -0.024415942 -0.008554389 0.001922379 -0.005115100 0.002063431 0.004330039 0.003308264 0.000118936 -0.005026752 0.002157129 0.000061468 0.002537226 0.001515748 -0.005009652 -0.005336765 0.000838640 0.002491810 0.003681488 0.000275681 0.003670264 0.000454194 0.005096165 0.004809604 -0.007533367 0.004863770 -0.004898141 -0.000381393 -0.005100694 -0.004862055 0.002884634 -0.004941038 -0.000243974 0.003429190 -0.000694712 -0.004413907 -0.004655774 -0.000003968 0.000273759 0.004967990 0.001267462 0.001445228 0.003916651 -0.002306515 -0.001963294 0.003694004 -0.006803648 0.003863631 0.005518618 0.003323754 -0.001116550 0.003935596 -0.003674987 0.002678572 -0.006517427 0.002825040 -0.001315086 -0.005334642 -0.002120714 0.000855459 -0.004911196 -0.000975022 0.001233183 0.005505789 0.003461130 0.000104312 -0.001363447 -0.006704543 0.007447770 0.003665733 -0.005230623 -0.002215548 -0.003445138 0.003699145 -0.001112715 0.006499079 0.000060373 0.000052960 -0.002458017 -0.004456028 -0.000904098 0.049565596 0.011054355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1421.90577892409 -1421.90578720802 -0.000008283937 -1421.90582285119 -0.000035643163 -1421.90582968309 -0.000006831900 -1421.90581468436 0.000014998727 -1421.90583200043 -0.000017316067 -1421.90583279622 -0.000000795794 -1421.90583281232 -0.000000016100 -1421.90583281337 -0.000000001050 -1421.90583281351 -0.000000000142 -1421.90583281352 -0.000000000003 -1421.90583281 11 1.415567000867e+03 -7.505569215358e+03 2.567197342675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 -100.773036 -14.192326 -14.157866 -10.090230 -10.076379 -10.061702 -10.056678 -10.053976 -10.050353 -10.048794 -10.045155 -10.037220 -10.031509 -10.031141 -10.028009 -10.026620 -10.024406 -10.022846 -10.020430 -10.018658 -10.014322 -10.011992 -10.008988 -10.000724 -10.000567 -9.251552 -7.077625 -7.063574 -7.063270 -1.040186 -0.996699 -0.897555 -0.893615 -0.872863 -0.862890 -0.842996 -0.809388 -0.801797 -0.797426 -0.783670 -0.777878 -0.769200 -0.738204 -0.732738 -0.706282 -0.686466 -0.676267 -0.668943 -0.649628 -0.636147 -0.628873 -0.613197 -0.596260 -0.582857 -0.572525 -0.559946 -0.546390 -0.537779 -0.535919 -0.527874 -0.522238 -0.516375 -0.510515 -0.507335 -0.501960 -0.498137 -0.496163 -0.491580 -0.488815 -0.474515 -0.471403 -0.468245 -0.462322 -0.461585 -0.453700 -0.451357 -0.445520 -0.439716 -0.435827 -0.432582 -0.427424 -0.420977 -0.414746 -0.413782 -0.407085 -0.400614 -0.396305 -0.362565 -0.346676 -0.339847 -0.335701 -0.332439 -0.321227 -0.287411 -0.228727 -0.154875 -0.149197 -0.144858 -0.125146 -0.113025 -0.086482 -0.044155 -0.035861 -0.032677 -0.028316 -0.020633 -0.017373 -0.014928 -0.008231 -0.006428 -0.004596 0.000955 0.001632 0.008532 0.010624 0.017107 0.020960 0.027919 0.032303 0.032741 0.038030 0.045495 0.052278 0.052482 0.053926 0.056979 0.062276 0.065678 0.066252 0.072452 0.078961 0.084667 0.090421 0.091494 0.096187 0.101848 0.103374 0.108775 0.112435 0.114577 0.119726 0.121232 0.129163 0.136248 0.140850 0.146216 0.149889 0.151789 0.155393 0.164298 0.165579 0.173647 0.174457 0.183247 0.184764 0.193903 0.200292 0.205464 0.206550 0.210148 0.216555 0.221383 0.224786 0.228676 0.236422 0.244682 0.250376 0.258643 0.261093 0.263300 0.264262 0.265966 0.267119 0.268398 0.271555 0.277442 0.280336 0.284665 0.288644 0.291432 0.301350 0.306520 0.307050 0.311407 0.313401 0.319423 0.329284 0.335270 0.336858 0.337736 0.346350 0.349138 0.355145 0.356431 0.379058 0.382564 0.391755 0.405023 0.409833 0.411381 0.421012 0.421757 0.432166 0.441672 0.457004 0.471173 0.483033 0.484314 0.499873 0.508546 0.515419 0.521538 0.533964 0.540077 0.556880 0.564965 0.577856 0.584826 0.599789 0.612910 0.621019 0.630688 0.645297 0.657367 0.659820 0.700820 0.702502 0.725890 0.758311 0.768039 0.785596 0.789094 0.803523 0.820617 0.822900 0.831590 0.844772 0.849533 0.854184 0.855191 0.867108 0.877049 0.891867 0.902906 0.913016 0.928574 0.936867 0.951575 0.954716 0.966468 0.968864 0.974906 0.984739 0.991537 1.010409 1.015334 1.020466 1.033162 1.035960 1.042948 1.052001 1.062338 1.072183 1.096436 1.107860 1.126343 1.144225 1.149932 1.160398 1.192893 1.203307 1.220804 1.245854 1.261833 1.282762 1.312480 1.366305 1.378705 1.399052 1.441699 1.460594 5.822071 5.823625 5.839711 8.584610 22.175864 22.283594 22.358845 22.386602 22.413502 22.427238 22.440615 22.451622 22.453860 22.480893 22.492614 22.503247 22.509081 22.518995 22.568900 22.579026 22.608740 22.644385 22.645950 22.657599 22.690498 22.698105 31.404902 31.425009 217.459567 137.017122 22.044974 22.046793 15.955176 15.956626 15.953109 15.956387 15.957629 15.957927 15.957668 15.953401 15.957093 15.952600 15.953661 15.953946 15.954051 15.952047 15.953787 15.954530 15.953711 15.954499 15.955889 15.955822 15.956120 15.956127 21.398529 20.479598 20.497787 20.498206 1.838547 1.836785 1.517230 1.532134 1.533158 2.171603 1.593056 1.650747 1.647768 1.567924 1.598012 1.880945 1.647169 1.676176 1.346998 1.710610 1.603625 1.569721 1.485982 1.570021 1.439221 1.398433 1.343408 1.171147 1.335165 1.435721 1.276567 1.078256 1.495945 1.308864 1.159153 1.142225 1.240241 1.331307 1.189952 1.304594 1.161130 1.032690 1.216425 1.338383 1.315060 1.202600 1.267529 1.274530 0.966679 1.253309 1.219346 1.120556 1.810723 1.394774 1.206001 1.362581 1.105292 1.406444 1.232126 1.427855 1.233923 1.423892 1.298876 1.158422 2.272256 2.305500 1.199577 1.390443 1.563353 1.600967 1.404908 1.505146 1.481721 1.677858 2.445719 1.631030 1.320486 1.343343 1.441990 1.320576 1.320786 1.322445 1.291020 1.598204 1.544515 1.330877 1.379306 1.281733 1.295225 1.370083 1.169428 1.246938 1.508935 1.267035 1.231116 0.959334 1.307845 1.042195 1.192843 1.511815 1.530470 1.254526 1.108465 1.207370 1.416453 1.278437 1.417155 1.255616 1.192566 1.329547 1.270486 1.265131 1.605887 1.592406 1.317227 1.606835 1.489376 1.338343 1.165118 1.282199 1.324400 1.377102 1.378147 1.459274 1.595487 1.339254 1.709021 1.364000 1.656520 1.539921 1.403757 1.485029 1.659820 1.355768 1.765451 1.563450 1.876949 1.393469 1.637061 1.697795 1.819650 1.907467 1.719621 1.838894 2.099063 2.004965 1.369661 1.788442 2.024132 1.996678 1.982206 1.641990 1.775151 1.821771 1.957680 1.905607 1.908014 2.053623 1.550367 1.803361 2.101030 1.897810 2.039270 1.694970 2.229692 1.954662 1.997876 2.277008 2.087494 1.515867 2.182870 1.767691 2.186859 2.109488 2.176821 1.951591 1.745869 2.484204 1.593231 2.343209 2.183550 2.150258 2.111574 2.626205 2.600082 2.515854 3.206644 2.528887 1.923508 2.499952 2.084161 2.636403 2.049751 2.191893 2.451624 2.653586 3.078629 2.306474 2.916628 2.400609 2.389615 2.302267 2.388471 2.977943 2.994423 2.949594 3.013227 2.814989 2.929734 2.885619 2.800116 2.908894 2.935718 3.137525 2.970733 2.982843 2.802676 2.777517 2.885851 2.791356 3.057536 2.938780 2.851298 2.554288 2.716386 2.687056 2.642336 2.786460 2.759205 2.858731 2.759745 2.570488 2.663017 2.685898 2.587143 2.763568 2.762614 2.783465 2.669203 2.948967 2.738901 2.570010 2.909012 2.689757 3.100580 2.822052 2.791720 2.867946 2.926646 2.799351 3.381980 2.880510 2.910652 3.318602 4.025395 3.820631 16.522669 16.527193 16.556605 34.766868 57.409977 57.407796 57.409554 57.407809 57.400491 57.410681 57.391452 57.404747 57.401698 57.404241 57.391007 57.385520 57.385743 57.397757 57.397774 57.403754 57.400553 57.405191 57.403222 57.392056 57.387649 57.388392 80.070426 80.069390 561.722783 1.415567000867D+03 PT25655.100S 2017-04-24T19:55:10.000+02:00 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74382 1.22406 0.97379 1.01198 1.08337 0.92076 1.79802 1.78785 1.80265 0.22769 0.22834 0.22737 0.86370 0.73642 0.92153 0.84483 0.62310 0.96666 1.15925 0.83079 0.84803 0.67616 1.02532 1.03192 1.03456 0.07788 0.18269 0.19943 1.15906 0.83120 0.80769 0.70507 0.94294 0.94688 1.21553 0.05079 0.04326 0.44732 1.17428 0.81374 0.72363 0.60360 0.85698 0.88215 0.88008 0.03272 0.00893 0.02203 1.17428 0.81377 0.75432 0.35707 0.93450 0.85362 0.84761 -0.10441 -0.00182 0.02537 1.17453 0.81362 0.77836 0.45448 0.96643 0.77551 0.76359 -0.06825 0.08431 0.08024 1.17424 0.81379 0.76163 0.28286 0.83145 0.91100 0.89978 -0.07637 0.08039 0.09392 1.17420 0.81422 0.72585 0.71218 0.95112 0.94177 0.83603 0.22224 0.22947 0.11073 1.17420 0.81422 0.72576 0.71426 0.95068 0.83670 0.94113 0.22324 0.10892 0.22787 1.17432 0.81399 0.75249 0.55532 0.92086 0.86832 0.85652 0.04429 0.21208 0.21215 1.17416 0.81399 0.73537 0.51204 0.86746 0.91269 0.91622 0.05172 0.18135 0.18707 1.17429 0.81400 0.75056 0.54708 0.92153 0.87064 0.86083 -0.00875 0.20267 0.20578 1.17419 0.81431 0.73893 0.72660 0.99386 0.85740 0.86716 0.21123 0.12272 0.12819 1.17440 0.81406 0.75998 0.53951 0.95497 0.83396 0.82456 0.11792 0.09696 0.11558 1.17439 0.81408 0.75749 0.54815 0.94170 0.84479 0.83223 0.08324 0.11042 0.11589 1.17439 0.81377 0.76362 0.50960 0.94653 0.83946 0.84405 0.04307 0.19995 0.14756 1.17423 0.81394 0.75251 0.37385 0.90638 0.90606 0.84859 -0.14301 -0.27732 0.10724 1.17434 0.81391 0.74982 0.57406 0.93656 0.90634 0.78649 0.11566 0.14947 0.22341 1.17437 0.81395 0.75239 0.56870 0.93620 0.90047 0.78489 0.14422 0.14501 0.22378 1.17438 0.81397 0.77100 0.28496 0.83953 0.93382 0.81762 -0.08743 -0.10285 0.08703 1.17427 0.81395 0.74760 0.53910 0.93223 0.91254 0.81497 0.06850 0.14518 0.22892 1.17426 0.81402 0.74581 0.54706 0.93059 0.91313 0.81741 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0.76441 0.95141 -0.08474 0.18387 -0.17742 1.17432 0.81400 0.74772 0.54901 0.92425 0.78977 0.91889 0.06470 0.25828 0.10083 1.17430 0.81403 0.74537 0.56857 0.92837 0.79397 0.91621 0.05714 0.26060 0.10230 1.17433 0.81422 0.73580 0.63788 0.92217 0.90226 0.81289 0.20124 0.08609 0.11088 1.17424 0.81437 0.73459 0.72422 0.90357 0.96383 0.82649 0.18991 0.21443 0.11048 1.17445 0.81413 0.73322 0.77277 0.91849 0.91153 0.76113 0.24427 0.12571 0.12373 0.50857 0.24742 0.50893 0.25247 0.51250 0.26633 0.50857 0.24749 0.51245 0.26571 0.50891 0.25279 0.51356 0.23263 0.51665 0.24026 0.51323 0.23862 0.51053 0.23097 0.50671 0.23032 0.50684 0.23063 0.51271 0.23748 0.51249 0.23669 0.51791 0.25227 0.51695 0.25292 0.51417 0.24525 0.51508 0.23472 0.51499 0.22440 0.51077 0.22011 0.51218 0.22951 0.50804 0.23308 0.50914 0.23694 0.51099 0.23734 0.51059 0.20594 0.50942 0.21099 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 51 Cl N N C C 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 H H -0.011506 -0.233457 -0.132423 -0.047999 0.339427 0.486854 0.228797 -0.684509 -0.684533 -0.413578 -0.398024 -0.345256 -0.654970 -0.237417 -0.217007 -0.282498 0.520628 -0.399537 -0.418104 0.417220 -0.341764 -0.360861 -0.397756 -0.656129 -0.579421 0.244012 0.238598 0.221176 0.243943 0.221838 0.238302 0.253801 0.243087 0.248144 0.258498 0.262970 0.262531 0.249802 0.250811 0.229820 0.230137 0.240579 0.250193 0.260616 0.269120 0.258308 0.258883 0.253921 0.251671 0.283471 0.279591 1.00000 2.94990140e-02 8.46038503e-02 3.51076085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0750 0.2150 0.8923 0.9209 -37.5282 -158.2039 -127.8178 0.5519 -24.2115 -1.3787 70.3218 -50.3540 -19.9678 0.5519 -24.2115 -1.3787 154.1241 28.0124 100.4677 47.8006 27.7915 155.7523 140.1454 19.8670 34.5700 13.9585 -16687.6046 -515.2859 -2352.7615 -578.8090 -1914.8148 -508.4529 -166.2705 -955.8109 -187.5279 -3815.7049 -3807.9768 -522.5759 -163.7987 -221.2056 -224.2631 0 -1421.9058328 5.11E-9 1.046E-5 52.2825426,-37.4369368,-14.8456057,0.4103168,-18.0006675,-1.0250351 C01 [X(C22H26Cl1N2)] 0.9716486 0.2312544 0.7978017 @ 0.000009724 -0.000003321 0.000012607 -0.000005164 -0.000017157 0.000004955 -0.000017302 0.000014573 -0.000012796 0.000001437 -0.000039119 0.000012152 -0.000005492 0.000006328 0.000005523 0.000009568 0.000003913 0.000001305 0.000012602 0.000003932 -0.000009921 -0.000003399 0.000019236 -0.000008254 -0.000004008 0.000006227 -0.000005250 0.000003891 0.000002508 0.000006250 -0.000026032 -0.000008261 0.000008606 0.000008042 -0.000002178 0.000001165 -0.000024945 0.000017273 0.000008326 -0.000000819 0.000000186 0.000002843 -0.000006177 -0.000000471 0.000004279 0.000023644 -0.000029793 -0.000007853 -0.000037922 -0.000000440 0.000005427 0.000003920 0.000006097 0.000000925 0.000017735 -0.000001736 -0.000003843 0.000000070 0.000003259 -0.000013301 -0.000000052 -0.000001423 0.000000690 -0.000002022 -0.000000759 0.000005069 0.000018218 -0.000004836 0.000019521 0.000005081 -0.000014609 -0.000012418 -0.000019873 -0.000000614 -0.000034426 0.000000084 0.000006266 -0.000005505 -0.000000807 0.000000644 0.000000252 0.000005696 0.000000368 -0.000000533 0.000001561 -0.000000122 -0.000002208 0.000000483 0.000004000 0.000001639 0.000000883 0.000003355 0.000000025 -0.000001010 -0.000000723 0.000001425 -0.000012653 0.000023736 0.000006755 0.000014746 0.000000890 0.000001346 -0.000007180 -0.000019933 0.000010947 0.000009229 0.000007207 0.000003536 0.000035247 -0.000017807 -0.000005337 -0.000000449 -0.000001796 0.000001549 0.000001470 -0.000001045 0.000003244 -0.000008354 0.000021717 0.000000527 -0.000000267 -0.000000672 0.000002311 -0.000003106 0.000004444 -0.000001765 -0.000000164 -0.000000352 -0.000001643 0.000000475 0.000001440 -0.000003788 0.000004080 0.000001325 -0.000007878 -0.000001589 -0.000001075 -0.000005896 -0.000001540 -0.000000292 0.000002580 -0.000005844 0.000000539 0.000000803 0.000001639 0.000013607 0.000002162 0.000001501 -0.000002684 0.000002392 0.000005141 -0.000001853 0.000001479 327.70179999999976 AuxInfo=1/0/N:8,9,24,13,14,15,10,12,18,19,16,21,22,11,25,23,17,20,5,7,6,4,1,3,2/E:(1,2)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:51ClNNCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s4;s5;s6;s7;s2;s10;s12s14;s11;s16;s17;s17;s3;s18s20;s19s20;s3;s3;s1s23;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s18;s19;s21;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000019286 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H26ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.70179999999976 1 1 AuxInfo=1/0/N:8,9,24,13,14,15,10,12,18,19,16,21,22,11,25,23,17,20,5,7,6,4,1,3,2/E:(1,2)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:51ClNNCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s4;s5;s6;s7;s2;s10;s12s14;s11;s16;s17;s17;s3;s18s20;s19s20;s3;s3;s1s23;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s18;s19;s21;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4849.inp" -scrdir="/scratch/" chk=000019286-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019286 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 35 14 14 12 12 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 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 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 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 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| 0.000231 0.000062 0.090671 0.022903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.410694e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2100.8991119721 310 716 310 94 94 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 51 51 51 1.00e+00 60 F C22H26ClN2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.70179999999976 AuxInfo=1/0/N:8,9,24,13,14,15,10,12,18,19,16,21,22,11,25,23,17,20,5,7,6,4,1,3,2/E:(1,2)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:51ClNNCC3C3C3CCC3C3C3CC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s4;s5;s6;s7;s2;s10;s12s14;s11;s16;s17;s17;s3;s18s20;s19s20;s3;s3;s1s23;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s18;s19;s21;s22;s23;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5310673 0.0591737 0.0542587 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= 21321 NPrTT= 106632 LenC2= 16313 LenP2D= 49827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.98D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 285 285 285 285 285 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1421.53614689804 -1421.66062175494 -0.124474856901 -1421.67938863079 -0.018766875857 -1421.18012253065 0.499266100139 -1421.81898447887 -0.638861948210 -1421.81055092826 0.008433550609 -1421.89853585713 -0.087984928877 -1421.90480180239 -0.006265945260 -1421.90560137211 -0.000799569719 -1421.90580546002 -0.000204087904 -1421.90581408230 -0.000008622285 -1421.90585002204 -0.000035939743 -1421.90585996265 -0.000009940608 -1421.90585778431 0.000002178344 -1421.90586018541 -0.000002401100 -1421.90586036051 -0.000000175102 -1421.90586036271 -0.000000002197 -1421.90586036285 -0.000000000142 -1421.90586036290 -0.000000000050 -1421.90586036285 0.000000000045 -1421.90586036 20 1.415566862165e+03 -7.505569281376e+03 2.567197446876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 6.62D+03 7.92D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.81D+03 6.68D+00. 153 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 6.27D+00 1.88D-01. 153 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 1.64D-03 2.59D-03. 90 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 1.45D-07 2.54D-05. 8 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 8.20D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 3.20D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 712 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 398.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 793.975 -61.642 264.631 -12.934 -9.926 136.424 1897.656 -269.595 558.255 -42.083 -28.664 217.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7686.200S 2017-04-24T20:27:31.000+02:00 -100.77303 -14.19233 -14.15786 -10.09023 -10.07638 -10.06171 -10.05668 -10.05398 -10.05036 -10.04879 -10.04515 -10.03721 -10.03150 -10.03114 -10.02801 -10.02662 -10.02442 -10.02285 -10.02043 -10.01866 -10.01432 -10.01200 -10.00899 -10.00072 -10.00057 -9.25155 -7.07763 -7.06357 -7.06327 -1.04019 -0.99670 -0.89756 -0.89362 -0.87286 -0.86289 -0.84299 -0.80939 -0.80180 -0.79743 -0.78367 -0.77788 -0.76920 -0.73820 -0.73273 -0.70628 -0.68647 -0.67627 -0.66894 -0.64963 -0.63615 -0.62887 -0.61320 -0.59626 -0.58286 -0.57253 -0.55995 -0.54639 -0.53778 -0.53592 -0.52788 -0.52223 -0.51637 -0.51052 -0.50734 -0.50196 -0.49813 -0.49616 -0.49158 -0.48881 -0.47452 -0.47140 -0.46824 -0.46232 -0.46158 -0.45370 -0.45135 -0.44552 -0.43972 -0.43583 -0.43258 -0.42742 -0.42098 -0.41474 -0.41378 -0.40708 -0.40062 -0.39630 -0.36256 -0.34668 -0.33984 -0.33570 -0.33244 -0.32123 -0.28741 -0.22873 -0.15488 -0.14919 -0.14485 -0.12515 -0.11303 -0.08649 -0.04416 -0.03586 -0.03267 -0.02832 -0.02064 -0.01738 -0.01492 -0.00822 -0.00644 -0.00459 0.00096 0.00164 0.00853 0.01063 0.01711 0.02096 0.02792 0.03232 0.03275 0.03803 0.04550 0.05234 0.05249 0.05393 0.05698 0.06230 0.06569 0.06626 0.07245 0.07897 0.08467 0.09042 0.09151 0.09618 0.10185 0.10338 0.10878 0.11245 0.11462 0.11973 0.12124 0.12917 0.13625 0.14087 0.14620 0.14991 0.15179 0.15538 0.16430 0.16559 0.17366 0.17447 0.18325 0.18474 0.19389 0.20029 0.20548 0.20653 0.21014 0.21655 0.22140 0.22478 0.22868 0.23643 0.24469 0.25036 0.25865 0.26110 0.26329 0.26425 0.26599 0.26713 0.26839 0.27156 0.27744 0.28034 0.28469 0.28865 0.29142 0.30134 0.30648 0.30705 0.31143 0.31338 0.31943 0.32931 0.33527 0.33687 0.33773 0.34637 0.34913 0.35515 0.35643 0.37907 0.38256 0.39178 0.40500 0.40984 0.41139 0.42103 0.42178 0.43218 0.44166 0.45701 0.47121 0.48306 0.48429 0.49987 0.50856 0.51543 0.52154 0.53396 0.54006 0.55688 0.56497 0.57788 0.58486 0.59980 0.61291 0.62106 0.63071 0.64529 0.65735 0.65986 0.70081 0.70251 0.72589 0.75832 0.76804 0.78560 0.78910 0.80355 0.82063 0.82290 0.83156 0.84476 0.84955 0.85419 0.85518 0.86711 0.87704 0.89186 0.90291 0.91300 0.92864 0.93684 0.95159 0.95473 0.96648 0.96889 0.97491 0.98476 0.99154 1.01043 1.01534 1.02047 1.03316 1.03596 1.04295 1.05203 1.06236 1.07219 1.09644 1.10787 1.12636 1.14424 1.14993 1.16041 1.19293 1.20334 1.22083 1.24583 1.26183 1.28276 1.31245 1.36631 1.37871 1.39905 1.44170 1.46060 5.82204 5.82362 5.83971 8.58461 22.17586 22.28359 22.35884 22.38660 22.41350 22.42723 22.44062 22.45162 22.45386 22.48089 22.49261 22.50325 22.50908 22.51899 22.56890 22.57902 22.60874 22.64438 22.64595 22.65760 22.69049 22.69810 31.40490 31.42502 217.45957 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 51 Cl N N C C 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 H H -0.011493 -0.233630 -0.132375 -0.047920 0.339526 0.486745 0.228878 -0.684489 -0.684435 -0.413431 -0.397957 -0.345474 -0.654916 -0.237483 -0.216979 -0.282454 0.520665 -0.399528 -0.418107 0.417233 -0.341787 -0.360987 -0.398085 -0.655944 -0.579379 0.243995 0.238583 0.221165 0.243941 0.221821 0.238266 0.253750 0.243099 0.248157 0.258491 0.262983 0.262530 0.249820 0.250786 0.229854 0.230097 0.240570 0.250225 0.260636 0.269184 0.258394 0.258839 0.253872 0.251653 0.283502 0.279595 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl N N C C C C C C C C C C C C C C C C C C C C C C -0.011493 -0.233630 -0.132375 -0.047920 0.339526 0.486745 0.228878 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1567 24.0732 29.0258 46.0590 52.6882 66.4891 92.7804 92.9020 108.2621 127.8265 138.7777 144.3553 159.1333 170.9371 178.9797 186.2906 215.6383 228.9463 231.1121 241.7622 252.2253 277.2359 299.1892 318.5753 324.9246 341.4941 363.1575 389.7801 397.5086 423.8446 430.9225 467.1693 498.3419 509.9458 522.1097 539.1725 544.0414 565.1273 585.8155 616.9595 631.0212 678.4983 687.3451 702.3724 737.1282 744.8947 753.4660 766.5470 779.4243 791.6156 803.6136 819.0790 830.8593 854.6411 867.6425 882.3666 927.2149 936.8428 940.2265 947.2318 950.4743 967.6173 977.1437 985.6616 995.4553 1011.9225 1015.4797 1021.7314 1037.6620 1041.8451 1075.3184 1085.1797 1104.5353 1114.4758 1118.3894 1129.2332 1130.2796 1138.6154 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