Gaussian 09 GINC-KIMIK2021 CBGUSER 000102735 EM64L-G09RevD.01 26-Jul-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 272.2160999999998 0 1 AuxInfo=1/0/N:14,15,12,22,20,21,18,19,6,7,16,11,8,9,13,17,4,5,10,3,2,1/E:(5,6)(7,8)(9,10)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,19.3,22.1/rA:48O1NNCCCCCCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s13;s16;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17948.inp" -scrdir="/scratch/" chk=000102735.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 000102735 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 10 4 5 10 8 9 11 6 8 23 7 9 24 7 25 26 27 28 29 30 31 32 12 13 33 34 14 35 36 15 16 37 38 39 40 41 42 17 43 18 19 20 44 21 45 22 46 22 47 48 1.2321 1.4553 1.4516 1.378 1.4779 1.478 1.4588 1.5364 1.5463 1.0923 1.535 1.5459 1.0942 1.5428 1.0947 1.0966 1.0968 1.0946 1.0958 1.0982 1.0982 1.0963 1.5064 1.5124 1.0981 1.0979 1.5099 1.0945 1.0947 1.5081 1.3477 1.0948 1.0954 1.0954 1.0927 1.095 1.0959 1.4662 1.0876 1.3892 1.3891 1.3949 1.087 1.3948 1.087 1.3948 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 8 8 9 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 25 5 5 5 6 6 27 3 3 3 4 4 29 3 3 3 5 5 31 1 1 2 3 3 3 13 13 33 10 10 10 14 14 35 11 11 15 12 12 12 37 37 38 13 13 13 40 40 41 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 10 10 9 11 11 6 8 23 8 23 23 7 9 24 9 24 24 7 25 26 25 26 26 6 27 28 27 28 28 4 29 30 29 30 30 5 31 32 31 32 32 2 12 12 13 33 34 33 34 34 14 35 36 35 36 36 15 16 16 37 38 39 38 39 39 40 41 42 41 42 42 17 43 43 18 19 19 20 44 44 21 45 45 22 46 46 22 47 47 21 48 48 105.5117 129.3004 124.4834 112.9417 111.4984 111.4913 101.9231 106.6032 113.0382 111.6407 112.3784 110.8347 102.0623 106.672 112.0927 111.7704 112.9405 110.8432 104.5744 113.0659 110.0599 112.5767 108.9371 107.5739 104.5111 110.078 113.0982 108.9464 112.5829 107.5711 111.6852 110.574 110.1434 107.6484 108.9085 107.7614 111.6387 110.1292 109.2674 108.9198 109.0303 107.768 124.0388 120.3533 115.6063 112.4346 110.5857 109.6458 110.2038 107.3683 106.3693 110.0148 109.3884 109.2941 109.9809 109.1511 108.9911 115.3885 124.8151 119.7622 110.1702 111.4952 111.5342 107.7374 107.753 107.9918 114.8641 110.5547 109.7015 106.9902 106.4214 108.0197 125.9954 119.429 114.5694 119.5754 119.591 120.8336 119.5829 121.1693 119.2479 119.5767 121.1618 119.2615 119.9976 120.0062 119.9962 120.0074 120.0051 119.9875 120.0018 120.0008 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 2 2 2 8 8 8 23 23 23 2 2 2 6 6 6 23 23 23 2 2 2 9 9 9 24 24 24 2 2 2 7 7 7 24 24 24 4 4 4 25 25 25 26 26 26 1 1 1 2 2 2 3 3 33 33 34 34 10 10 10 35 35 35 36 36 36 11 11 11 16 16 16 11 11 15 15 13 13 43 43 16 16 19 19 16 16 18 18 17 17 44 44 17 17 45 45 18 18 46 46 19 19 47 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 22 22 22 22 22 22 22 22 6 8 23 6 8 23 7 9 24 7 9 24 1 12 1 12 4 29 30 4 29 30 5 31 32 5 31 32 13 33 34 13 33 34 7 25 26 7 25 26 7 25 26 3 29 30 3 29 30 3 29 30 6 27 28 6 27 28 6 27 28 3 31 32 3 31 32 3 31 32 5 27 28 5 27 28 5 27 28 14 35 36 14 35 36 15 16 15 16 15 16 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 17 43 17 43 18 19 18 19 20 44 20 44 21 45 21 45 22 46 22 46 22 47 22 47 21 48 21 48 20 48 20 48 45.216 -71.931 166.0557 -144.221 98.6319 -23.3814 -45.3558 72.025 -166.4803 143.4989 -99.1204 22.3744 -179.9956 0.4656 -11.0459 169.4153 -46.0527 -165.9041 75.1 -172.515 67.6336 -51.3623 46.063 -75.0632 166.7452 172.529 51.4029 -66.7887 -60.0022 63.6532 -179.3631 172.7452 -63.5993 53.3844 -26.2325 -149.0436 90.6343 87.2184 -35.5927 -155.9148 -147.5305 89.6585 -30.6637 58.5646 -179.8768 -63.3024 -51.9371 69.6215 -173.8041 -178.0398 -56.4812 60.0932 26.5267 -90.3254 149.3215 -87.1293 156.0187 35.6656 147.0623 30.2103 -90.1428 -58.7329 63.0937 -179.5535 52.0301 173.8567 -68.7905 178.9826 -59.1908 58.162 -0.1252 117.5057 -123.2548 123.0032 -119.3659 -0.1264 -117.7639 -0.133 119.1065 -1.0099 119.9026 -120.8411 178.5472 -60.5403 58.7161 -58.8523 123.2897 177.2799 -0.5781 61.828 -116.03 -179.6798 60.7505 -60.0653 59.7642 -59.8056 179.3787 -59.7619 -179.3316 59.8526 -170.9605 67.8594 -51.1655 7.0138 -114.1663 126.8088 177.7751 -1.2683 0.0042 -179.0391 -90.2515 89.7421 88.8324 -91.1741 -179.9844 -0.0118 0.0222 179.9947 179.9959 -0.0132 -0.0106 179.9803 -0.0241 179.9947 -179.9972 0.0216 0.001 179.9911 -179.99 0.0001 0.0148 -179.9845 179.996 -0.0033 -0.0032 179.9961 -179.9933 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14477 LenP2D= 45216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.01D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00116 0.00394 0.00556 0.00632 0.00757 0.00793 0.00976 0.01117 0.01170 0.01443 0.01724 0.01956 0.01993 0.02102 0.02148 0.02158 0.02160 0.02169 0.02197 0.02217 0.02247 0.02383 0.02570 0.03195 0.03343 0.03458 0.03750 0.04161 0.04307 0.04431 0.04802 0.04927 0.05090 0.05239 0.05378 0.05431 0.05547 0.05712 0.05729 0.05769 0.05787 0.06131 0.06438 0.06795 0.06953 0.07059 0.07135 0.07398 0.08571 0.08827 0.08945 0.09160 0.09217 0.09468 0.09514 0.09827 0.09997 0.12597 0.12909 0.14747 0.15170 0.15293 0.15515 0.15767 0.15896 0.15974 0.15997 0.16000 0.16010 0.16022 0.16061 0.16237 0.16415 0.17477 0.17739 0.20303 0.21938 0.22027 0.22464 0.22666 0.23580 0.24126 0.24819 0.25221 0.25369 0.25934 0.26058 0.26603 0.26678 0.27600 0.28684 0.28872 0.31352 0.31781 0.32125 0.32792 0.33103 0.33417 0.33785 0.33887 0.33894 0.34016 0.34050 0.34082 0.34099 0.34128 0.34167 0.34218 0.34240 0.34254 0.34277 0.34289 0.34312 0.34358 0.34387 0.34615 0.34726 0.34851 0.34971 0.35186 0.35243 0.35256 0.35277 0.35320 0.35494 0.36515 0.37663 0.42138 0.42414 0.45438 0.46419 0.46718 0.48335 0.49465 0.52753 0.62804 0.83939 RFO step: Lambda=-9.28878519D-08. 1 2 0.00074929 0.00000042 0.00000028 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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0.00097 0.00099 0.00100 0.00088 0.00090 0.00091 -0.00096 -0.00024 -0.00066 -0.00113 -0.00041 -0.00083 0.00011 -0.00013 0.00029 0.00005 0.00009 0.00029 0.00033 0.00053 0.00025 0.00015 0.00006 -0.00004 -0.00022 -0.00029 -0.00002 -0.00010 -0.00004 -0.00002 0.00006 0.00008 -0.00002 -0.00006 0.00005 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00004 0.00005 0.00008 0.00009 2.40642 2.80627 2.80635 2.61349 2.80409 2.81185 2.80329 2.94609 2.93502 2.08116 2.94141 2.92991 2.08006 2.96259 2.08408 2.08642 2.08579 2.08391 2.08906 2.11860 2.11273 2.09135 2.90959 2.88774 2.11482 2.09893 2.90807 2.09640 2.09531 2.86612 2.59099 2.08860 2.08401 2.08436 2.09587 2.08529 2.08785 2.79310 2.08278 2.69702 2.69616 2.66326 2.07382 2.66730 2.06529 2.67390 2.07096 2.67240 2.07138 2.07042 1.81935 2.27929 2.16808 1.97665 1.97480 1.96884 1.78178 1.87273 1.95414 1.94646 1.97879 1.92338 1.78095 1.87078 1.91643 1.95187 2.00516 1.92858 1.82182 1.93474 1.92165 1.95223 1.93867 1.89447 1.82358 1.92040 1.93873 1.93802 1.94825 1.89464 1.91886 1.89426 1.95445 1.92730 1.89344 1.87529 1.91951 1.96354 1.88996 1.88558 1.92270 1.88231 2.11775 2.13715 2.02815 1.97509 1.95096 1.85955 1.90804 1.90145 1.86433 1.95696 1.90007 1.90570 1.92208 1.92392 1.85196 2.00607 2.07295 2.20416 1.92882 1.93260 1.93458 1.90065 1.89863 1.86702 1.94593 1.96219 1.89932 1.87777 1.87472 1.90151 2.27738 2.02195 1.98354 2.05612 2.17537 2.05125 2.12135 2.07463 2.08718 2.11087 2.09367 2.07793 2.09580 2.09201 2.09536 2.10508 2.08626 2.09178 2.08166 2.10063 2.10082 0.80770 -1.24075 2.92992 -2.52604 1.70869 -0.40382 -0.81124 1.24210 -2.94555 2.50663 -1.72321 0.37233 -2.99177 0.16733 -0.07595 3.08316 -0.87868 -2.98838 1.22755 3.13591 1.02621 -1.04105 0.88149 -1.22123 2.98331 -3.13009 1.05037 -1.02828 -1.12992 1.03351 3.06408 2.88072 -1.23903 0.79154 -0.47249 -2.57720 1.60948 1.52227 -0.58243 -2.67894 -2.57765 1.60083 -0.49568 1.05760 -3.13587 -1.08501 -0.87999 1.20972 -3.02260 -3.09378 -1.00407 1.04679 0.48120 -1.60038 2.58432 -1.51310 2.68850 0.59002 2.55360 0.47202 -1.62647 -1.06036 1.08880 3.14091 0.87782 3.02698 -1.20411 3.13507 -0.99896 1.05314 -0.00534 2.06429 -2.10209 2.08764 -2.12591 -0.00911 -2.07576 -0.00613 2.11068 -0.05078 2.08037 -2.18819 3.07309 -1.07895 0.93568 -0.99439 2.14862 3.10206 -0.03811 1.07061 -2.06956 3.11645 1.00887 -1.06038 0.99790 -1.10969 3.10425 -1.03970 3.13590 1.06665 -1.57576 2.59698 0.48890 1.56429 -0.54616 -2.65424 3.09377 -0.07714 -0.04622 3.06606 2.76766 -0.40703 -0.34513 2.76336 3.13925 -0.00949 0.02836 -3.12038 -3.13197 -0.03118 -0.02339 3.07740 -0.01284 3.13427 3.13595 -0.00012 0.00307 3.13294 -3.09808 0.03179 -0.00839 -3.13657 3.12767 -0.00051 0.01322 3.14139 -3.11662 0.01156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.003643 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.131451e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 10 4 5 10 8 9 11 6 8 23 7 9 24 7 25 26 27 28 29 30 31 32 12 13 33 34 14 35 36 15 16 37 38 39 40 41 42 17 43 18 19 20 44 21 45 22 46 22 47 48 1.2734 1.485 1.4851 1.383 1.4838 1.4879 1.4833 1.559 1.5531 1.1013 1.5565 1.5505 1.1007 1.5677 1.1028 1.1041 1.1038 1.1028 1.1055 1.1211 1.118 1.1067 1.5397 1.5283 1.1192 1.1107 1.5389 1.1094 1.1088 1.5167 1.3711 1.1052 1.1028 1.103 1.109 1.1035 1.1049 1.478 1.1022 1.4271 1.4268 1.4094 1.0974 1.4114 1.0929 1.4149 1.0959 1.4142 1.0961 1.0956 -DE/DX = 0.0|-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 = -0.0001|-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 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 4 4 5 8 8 9 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 25 5 5 5 6 6 27 3 3 3 4 4 29 3 3 3 5 5 31 1 1 2 3 3 3 13 13 33 10 10 10 14 14 35 11 11 15 12 12 12 37 37 38 13 13 13 40 40 41 13 13 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 10 10 9 11 11 6 8 23 8 23 23 7 9 24 9 24 24 7 25 26 25 26 26 6 27 28 27 28 28 4 29 30 29 30 30 5 31 32 31 32 32 2 12 12 13 33 34 33 34 34 14 35 36 35 36 36 15 16 16 37 38 39 38 39 39 40 41 42 41 42 42 17 43 43 18 19 19 20 44 44 21 45 45 22 46 46 22 47 47 21 48 48 104.2377 130.5832 124.2215 113.2568 113.1601 112.8092 102.0888 107.3047 111.9626 111.525 113.3762 110.1981 102.042 107.1837 109.8034 111.8354 114.8922 110.4954 104.3813 110.8601 110.1001 111.8575 111.074 108.5409 104.4835 110.0361 111.0805 111.0376 111.6261 108.554 109.9459 108.5365 111.9823 110.4242 108.4863 107.4402 109.9833 112.5034 108.288 108.0326 110.1607 107.847 121.337 122.4467 116.2083 113.1755 111.7917 106.5488 109.3156 108.9324 106.811 112.1267 108.8639 109.1952 110.122 110.235 106.1068 114.924 118.7695 126.3065 110.5128 110.7284 110.8484 108.9012 108.7799 106.9711 111.4929 112.4336 108.8031 107.616 107.4098 108.9359 130.4711 115.8512 113.6596 117.8229 124.6218 117.5292 121.5416 118.8707 119.5864 120.9458 119.9536 119.0602 120.083 119.8619 120.0544 120.6095 119.5384 119.8487 119.2702 120.3577 120.3676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 2 2 2 8 8 8 23 23 23 2 2 2 6 6 6 23 23 23 2 2 2 9 9 9 24 24 24 2 2 2 7 7 7 24 24 24 4 4 4 25 25 25 26 26 26 1 1 1 2 2 2 3 3 33 33 34 34 10 10 10 35 35 35 36 36 36 11 11 11 16 16 16 11 11 15 15 13 13 43 43 16 16 19 19 16 16 18 18 17 17 44 44 17 17 45 45 18 18 46 46 19 19 47 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 22 22 22 22 22 22 22 6 8 23 6 8 23 7 9 24 7 9 24 1 12 1 12 4 29 30 4 29 30 5 31 32 5 31 32 13 33 34 13 33 34 7 25 26 7 25 26 7 25 26 3 29 30 3 29 30 3 29 30 6 27 28 6 27 28 6 27 28 3 31 32 3 31 32 3 31 32 5 27 28 5 27 28 5 27 28 14 35 36 14 35 36 15 16 15 16 15 16 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 17 43 17 43 18 19 18 19 20 44 20 44 21 45 21 45 22 46 22 46 22 47 22 47 21 48 21 48 20 48 20 46.2831 -71.0876 167.8765 -144.8045 97.8248 -23.2111 -46.4804 71.1682 -168.7734 143.6933 -98.6581 21.4002 -171.3461 9.657 -4.3744 176.6287 -50.3311 -171.2104 70.3492 179.6692 58.7899 -59.6505 50.5013 -69.9754 170.927 -179.3221 60.2011 -58.8964 -64.6874 59.2752 175.6174 165.087 -70.9504 45.3918 -27.0806 -147.6785 92.2018 87.2173 -33.3807 -153.5004 -147.6953 91.7068 -28.4129 60.5856 -179.6775 -62.1797 -50.4338 69.3031 -173.1992 -177.2724 -57.5355 59.9622 27.5664 -91.6986 148.065 -86.6955 154.0395 33.8032 146.3093 27.0443 -93.192 -60.758 62.3815 179.954 50.2908 173.4303 -68.9972 179.6263 -57.2342 60.3383 -0.2976 118.2885 -120.4315 119.632 -121.7819 -0.502 -118.9186 -0.3325 120.9474 -3.0136 119.0846 -125.4868 175.9711 -61.9307 53.4979 -56.9784 123.094 177.7148 -2.2128 61.3415 -118.5861 178.4981 57.7415 -60.8184 57.1198 -63.6368 177.8033 -59.621 179.6224 61.0625 -90.2294 148.8098 28.0497 89.6918 -31.269 -152.0291 177.2536 -4.4123 -2.665 175.6692 158.5697 -23.338 -19.7936 158.2987 179.8516 -0.5522 1.6219 -178.7819 -179.4362 -1.7698 -1.3387 176.3276 -0.7332 179.5816 179.6734 -0.0118 0.1772 179.5079 -177.5096 1.8211 -0.4808 -179.7115 179.2038 -0.0269 0.7553 179.9859 -178.5734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:14,15,12,22,20,21,18,19,6,7,16,11,8,9,13,17,4,5,10,3,2,1/E:(5,6)(7,8)(9,10)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,19.3,22.1/rA:48O1NNCCCCCCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s13;s16;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306003 0.000000 4.692896 2.850405 0.000000 3.680623 1.455302 2.502891 0.000000 2.902617 1.451562 2.501876 2.314051 0.000000 4.526570 2.324291 2.928787 1.536406 2.433807 0.000000 4.131231 2.322644 2.930300 2.435923 1.535044 1.542801 0.000000 4.416287 2.407311 1.477950 1.546343 2.844186 2.550302 3.211183 0.000000 3.747908 2.405076 1.478003 2.845291 1.545900 3.209670 2.550768 2.464097 0.000000 1.232112 1.377978 3.948109 2.560679 2.504151 3.605064 3.577737 3.388205 3.342665 0.000000 5.688617 4.134710 1.458811 3.801479 3.800602 4.336357 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0.26871 0.51998 0.25206 0.52068 0.26463 0.51709 0.26320 0.51653 0.25880 0.51614 0.26083 0.51616 0.27942 0.51217 0.25658 0.51205 0.25539 0.51369 0.23680 0.51171 0.25143 0.51331 0.26941 0.51986 0.22767 0.51936 0.23106 0.51987 0.23599 0.52090 0.24739 0.52096 0.24821 0.52061 0.24693 3.1874 0.3433 1.9302 3.7421 -153.3379 -127.9063 -128.7959 -1.5033 -10.1012 -6.0527 -16.6579 8.7737 7.8841 -1.5033 -10.1012 -6.0527 258.4336 10.4184 0.8342 -13.5663 23.7639 66.0122 18.9631 -0.6041 -0.8664 -9.8792 -11302.9014 -1776.3369 -925.7019 -148.1687 -281.1749 -65.0953 -27.9992 -20.6841 -16.4334 -2110.0874 -1983.0142 -432.7699 -144.1411 18.0926 -48.2146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:14,15,12,22,20,21,18,19,6,7,16,11,8,9,13,17,4,5,10,3,2,1/E:(5,6)(7,8)(9,10)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,19.3,22.1/rA:48O1NNCCCCCCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s13;s16;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316512 0.000000 4.663074 2.875484 0.000000 3.734821 1.485032 2.487216 0.000000 2.885232 1.485055 2.488890 2.344248 0.000000 4.600645 2.367590 2.897516 1.558989 2.470063 0.000000 4.168067 2.364896 2.901695 2.470284 1.556545 1.567727 0.000000 4.425052 2.447381 1.483810 1.553135 2.869439 2.572835 3.243776 0.000000 3.686529 2.443330 1.487895 2.866723 1.550473 3.240497 2.573338 2.481734 0.000000 1.273443 1.383004 3.990970 2.605807 2.535393 3.659890 3.623046 3.439473 3.378647 0.000000 5.765560 4.244020 1.483259 3.836353 3.833974 4.295330 4.297539 2.476483 2.474871 5.193406 0.000000 2.469030 2.482758 4.857415 3.046914 3.898983 4.311432 4.744722 3.876026 4.609884 1.539669 5.963209 0.000000 7.040309 5.256455 2.513934 4.455213 4.987969 4.742358 5.088946 3.052180 3.829191 6.296283 1.528269 6.853220 0.000000 2.825148 3.814981 6.220879 4.572899 5.089253 5.786625 6.064004 5.322853 5.793389 2.554129 7.236293 1.538873 8.211968 0.000000 7.682008 5.679417 3.045621 4.755481 5.231645 4.543245 4.885836 3.684559 4.317311 6.904710 2.566993 7.543520 1.516665 8.997375 0.000000 7.751593 6.084296 3.574426 5.223570 6.047988 5.752262 6.272884 3.726912 4.873301 6.963529 2.496461 7.289975 1.371055 8.568026 2.577314 0.000000 9.115005 7.355020 4.926554 6.335424 7.387510 6.767659 7.450756 4.926450 6.291633 8.249456 3.932930 8.432489 2.587481 9.719213 3.230369 1.478048 0.000000 9.660814 8.026773 5.878985 6.997920 8.269951 7.635913 8.446893 5.611062 7.216026 8.760611 4.943220 8.721422 3.786453 9.898699 4.586018 2.488055 1.427138 0.000000 10.103466 8.204911 5.655158 7.120155 8.086275 7.269736 7.921138 5.817370 7.031114 9.231120 4.703685 9.500427 3.212630 10.860415 3.220511 2.572284 1.426782 2.440227 0.000000 11.007889 9.318889 7.199282 8.209397 9.586291 8.767643 9.660372 6.892795 8.572331 10.066107 6.286755 9.945137 5.026765 11.115850 5.589342 3.799811 2.475362 1.409372 2.824808 0.000000 11.400292 9.474840 7.018261 8.316096 9.429889 8.453085 9.206165 7.063124 8.417949 10.480330 6.099411 10.637420 4.608455 11.982820 4.535457 3.852735 2.469615 2.812895 1.411442 2.441055 0.000000 11.819494 9.983430 7.700985 8.809529 10.115561 9.140572 10.007866 7.538538 9.112727 10.865092 6.784778 10.845220 5.367469 12.106163 5.574859 4.341370 2.865232 2.446952 2.454562 1.414944 1.414204 0.000000 4.084449 2.154410 3.441675 1.101291 3.332769 2.237344 3.407773 2.192304 3.906923 2.827657 4.655496 2.679966 5.098340 4.196367 5.439864 5.661922 6.632587 7.112158 7.470368 8.246510 8.560055 8.914112 0.000000 2.516463 2.127099 3.446232 3.318340 1.100711 3.411806 2.253153 3.899026 2.193311 2.668745 4.655508 4.183826 5.926037 5.113615 6.191338 6.984599 8.366348 9.244248 9.076213 10.584536 10.439669 11.134812 4.200751 0.000000 5.577156 3.289335 2.853394 2.207078 3.232640 1.102850 2.227427 2.649740 3.596033 4.615477 4.029694 5.186376 4.146350 6.702971 3.701091 5.173649 6.048975 6.996364 6.400128 8.052737 7.542747 8.300718 2.802090 4.239588 0.000000 4.925464 2.891243 3.987348 2.198307 3.221145 1.104098 2.218465 3.483586 4.242004 3.966084 5.382879 4.410261 5.753636 5.812341 5.473141 6.701699 7.622929 8.422964 8.087150 9.486088 9.192169 9.841621 2.428092 3.985809 1.791562 0.000000 4.300727 2.883029 3.990899 3.216256 2.195073 2.217742 1.103752 4.242244 3.483875 3.909125 5.385001 5.030559 6.183985 6.217933 5.902746 7.371686 8.529087 9.517808 8.962729 10.713003 10.225326 11.040470 3.977776 2.445064 2.976266 2.360963 0.000000 5.037817 3.290270 2.866260 3.236616 2.207645 2.224446 1.102761 3.604921 2.658808 4.575268 4.039983 5.736905 4.735411 7.070195 4.316858 6.029629 7.171551 8.298973 7.487704 9.484544 8.784976 9.707421 4.233378 2.830107 2.384754 2.970006 1.791356 0.000000 5.477638 3.418843 2.113459 2.198323 3.833870 2.901587 3.877371 1.105475 3.415973 4.418156 2.706789 4.630529 2.674566 6.096930 3.182626 3.189730 4.167183 4.837696 4.996275 6.034547 6.163800 6.618279 2.523976 4.905507 2.591646 3.715192 4.874007 4.100330 0.000000 4.194197 2.694025 2.168877 2.184812 3.367434 3.528414 4.104284 1.121132 2.863321 3.258537 2.773486 3.478981 3.472717 4.778488 4.438752 3.823985 5.049887 5.505156 6.145382 6.827489 7.354627 7.657528 2.517436 4.241246 3.737052 4.338343 5.041092 4.550618 1.794972 0.000000 3.282971 2.682968 2.176511 3.361751 2.174207 4.097599 3.521075 2.866961 1.118029 3.178748 2.781511 4.368624 4.261970 5.355240 5.047233 5.083708 6.549839 7.326084 7.448971 8.722361 8.826293 9.400903 4.255543 2.492820 4.540006 5.037050 4.327714 3.739865 3.877410 2.802730 0.000000 4.459419 3.414668 2.114711 3.829409 2.193515 3.868778 2.897458 3.413681 1.106690 4.340792 2.701507 5.659624 4.023164 6.789291 4.319535 5.182908 6.579477 7.633830 7.165205 8.967145 8.571953 9.390298 4.908330 2.540079 4.085512 4.868286 3.714082 2.593862 4.205787 3.872458 1.798100 0.000000 5.648399 4.453791 2.164510 4.199403 4.255081 4.981041 5.015235 2.766641 2.856384 5.144885 1.119169 5.796234 2.172474 6.927837 3.514220 2.562841 4.029399 4.782504 5.043900 6.179450 6.382849 6.874628 4.895944 4.976937 4.856254 6.035258 6.076330 4.916968 3.095099 2.591794 2.711450 3.230453 0.000000 6.114465 4.771879 2.090992 4.577468 4.031552 4.813737 4.479471 3.401605 2.571214 5.729460 1.110713 6.693226 2.161199 7.913304 2.828293 3.201782 4.553238 5.671524 5.123006 6.969384 6.529503 7.344645 5.507942 4.688452 4.558079 5.917242 5.507707 4.012910 3.717741 3.747119 2.915462 2.322829 1.790323 0.000000 3.165171 2.776986 4.530741 2.954618 4.178992 4.426494 5.040674 3.390033 4.550324 2.169296 5.453095 1.109387 6.229383 2.184833 7.054429 6.498062 7.583002 7.762986 8.720971 8.970858 9.813898 9.932587 2.504762 4.652759 5.124038 4.678258 5.530856 5.929319 4.031163 2.772811 4.250100 5.648052 5.174555 6.295040 0.000000 3.201996 2.723163 5.174666 2.957353 4.169760 4.000267 4.663202 4.081769 5.076524 2.173151 6.391682 1.108788 7.123683 2.185830 7.636904 7.601589 8.647312 8.954525 9.625288 10.108040 10.709758 10.935173 2.326695 4.544815 4.878671 3.841974 4.833529 5.706620 4.675627 3.915872 5.055098 6.109563 6.375613 7.157596 1.772757 0.000000 3.920300 4.652516 6.929849 5.162590 6.018323 6.416326 6.892987 5.870795 6.673810 3.512578 7.889532 2.186709 8.735379 1.105245 9.548832 8.960628 10.004530 10.044396 11.177521 11.185776 12.216214 12.226227 4.581539 6.139590 7.267748 6.361211 7.066963 7.907754 6.505657 5.267456 6.249517 7.711044 7.538248 8.656047 2.512349 2.529668 0.000000 2.732344 4.119593 6.265433 5.013608 5.233835 6.304686 6.419515 5.515668 5.723632 2.797040 7.130729 2.187608 8.213207 1.102805 9.128518 8.520281 9.728574 9.885741 10.928239 11.143826 12.080367 12.186191 4.801731 5.163211 7.192101 6.490517 6.652068 7.350062 6.363581 4.830635 5.092076 6.672610 6.687828 7.744087 2.556312 3.104959 1.796502 0.000000 2.812233 4.101747 6.759849 5.022447 5.251275 6.023433 6.147914 5.972299 6.172616 2.823123 7.884542 2.189279 8.918155 1.103006 9.594204 9.392210 10.578603 10.841533 11.663052 12.070621 12.816348 13.010234 4.710011 5.097934 7.027234 5.923631 6.107297 7.192546 6.791713 5.570381 5.804510 7.092757 7.666660 8.477285 3.105455 2.542832 1.795306 1.772826 0.000000 8.405778 6.506819 3.780461 5.713980 5.866694 5.400502 5.514382 4.652914 4.853717 7.735298 3.096249 8.486724 2.182370 9.914880 1.109023 3.122895 3.625935 5.049755 3.317267 5.955331 4.577015 5.767115 6.470663 6.731469 4.571512 6.338626 6.486967 4.776239 4.254240 5.369344 5.572651 4.612282 4.020418 2.974968 8.027639 8.625040 10.517136 9.987483 10.484553 0.000000 8.344675 6.223780 3.825418 5.100382 5.953525 4.842267 5.459631 4.119344 5.194670 7.451066 3.470651 7.919242 2.189811 9.405236 1.103477 2.809762 2.991886 4.271519 2.738241 5.084322 3.885231 4.931353 5.608342 6.971932 3.872063 5.635375 6.431435 4.968287 3.356906 4.878565 5.929921 5.308825 4.312465 3.887555 7.380749 7.895829 9.858187 9.624378 10.029312 1.785585 0.000000 7.010298 4.947598 2.547956 4.079668 4.391989 3.624949 3.866732 3.286108 3.690970 6.251008 2.605880 6.997402 2.145089 8.474576 1.104924 3.400474 4.221871 5.510788 4.288048 6.556760 5.568635 6.587068 4.860999 5.346261 2.796191 4.554947 4.847341 3.253443 2.967130 4.220939 4.586627 3.679497 3.685971 2.809735 6.651841 7.029328 9.088558 8.668203 8.971814 1.784397 1.797176 0.000000 7.400152 5.984741 3.712968 5.282580 6.071983 6.074145 6.552004 3.739654 4.846527 6.674261 2.611945 6.925113 2.100557 8.079200 3.529287 1.102156 2.169528 2.627567 3.472540 4.027477 4.620911 4.852453 5.665899 6.939433 5.670267 7.028941 7.647248 6.435310 3.401378 3.511551 4.812039 5.260433 2.190880 3.380256 6.062805 7.364785 8.443296 7.925545 8.963463 4.074497 3.858171 4.207970 0.000000 9.134964 7.677907 5.761427 6.745532 8.048829 7.589501 8.398803 5.355364 7.007863 8.261370 4.877384 8.124632 3.996758 9.198601 5.055270 2.669435 2.180239 1.097416 3.435341 2.172082 3.910277 3.438691 6.793072 8.982317 7.089705 8.372855 9.464574 8.369134 4.699453 5.039131 6.969684 7.530450 4.496991 5.692957 7.113359 8.435245 9.298053 9.128199 10.185830 5.622059 4.881033 5.872161 2.360200 0.000000 9.983235 8.042738 5.380034 7.009408 7.743801 6.962260 7.469404 5.770169 6.694034 9.162808 4.459475 9.589818 2.997718 10.995486 2.601743 2.825295 2.187984 3.437732 1.092899 3.916799 2.164516 3.435938 7.487008 8.704335 6.047493 7.805097 8.483837 6.909750 5.025012 6.250588 7.223360 6.686124 4.997843 4.694502 8.906141 9.700044 11.403497 11.073954 11.725561 2.432848 2.211649 3.664576 3.852114 4.348364 0.000000 11.522984 9.932413 7.985794 8.839410 10.315631 9.511661 10.461585 7.554364 9.329274 10.573476 7.106881 10.319483 5.943564 11.399629 6.604365 4.661736 3.463114 2.173808 3.920685 1.095911 3.436880 2.180892 8.775556 11.302741 8.854732 10.189064 11.506087 10.361733 6.718034 7.368038 9.395239 9.792994 6.881075 7.839557 9.296504 10.493803 11.375959 11.411484 12.396057 7.016600 6.105024 7.537701 4.698602 2.496875 5.012560 0.000000 12.188361 10.197639 7.698179 9.021900 10.061115 8.997837 9.711550 7.835063 9.079711 11.272830 6.812944 11.488992 5.308953 12.874344 4.966744 4.740475 3.457283 3.908884 2.172359 3.435742 1.096126 2.178192 9.301886 11.065350 8.023082 9.705690 10.693762 9.204540 6.930003 8.226570 9.569898 9.144839 7.206017 7.135572 10.711644 11.514257 13.133763 13.002695 13.669862 4.839392 4.263551 5.962635 5.588099 5.006217 2.482877 4.345256 0.000000 12.872075 11.019495 8.776993 9.811627 11.176494 10.114807 11.025071 8.579958 10.197723 11.895673 7.877692 11.821429 6.449900 13.070067 6.580334 5.436829 3.960851 3.441387 3.447414 2.183901 2.183341 1.095621 9.867020 12.204897 9.250969 10.770159 12.041826 10.720202 7.631841 8.697690 10.493146 10.472554 7.966579 8.424911 10.896680 11.876348 13.142130 13.169981 13.983693 6.728789 5.875427 7.582245 5.924121 4.344815 4.338182 2.517526 2.513676 0.000000 0.5809280 0.1100859 0.1008970 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= 261 261 261 261 261 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14294 LenP2D= 44457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.03D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 259 259 259 259 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -922.605648388394 -922.647898486785 -0.042250098391 -922.907311901263 -0.259413414477 -921.992046260229 0.915265641033 -922.972153043738 -0.980106783508 -923.061102068257 -0.088949024519 -923.062824534620 -0.001722466364 -923.063025906253 -0.000201371633 -923.063051869446 -0.000025963193 -923.063003499220 0.000048370226 -923.063001073929 0.000002425291 -923.063004430043 -0.000003356114 -923.063004392835 0.000000037208 -923.063004457200 -0.000000064364 -923.063004463287 -0.000000006088 -923.063004463436 -0.000000000148 -923.063004463466 -0.000000000030 -923.063004463 17 9.196601406135e+02 -5.714736964938e+03 2.088013635917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25402898e+00 1.35076724e-01 7.59403268e-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 8 7 7 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 -0.037705651 0.023595942 -0.035204176 -0.018379763 -0.010968167 -0.004364593 -0.007109427 0.005562316 0.014640955 0.012084846 0.000370466 -0.003218636 0.004502220 0.012590830 -0.006353456 0.001324105 0.002724959 0.011089879 -0.003397824 0.009981870 0.005712890 -0.000851075 0.001792090 0.009083578 -0.001699719 0.005087655 0.003500917 0.031112316 -0.007499702 0.026661579 0.011882242 -0.001198422 0.000730772 -0.000849257 -0.004576684 0.003491005 0.007096150 0.010318490 0.010027424 -0.005836560 -0.013300485 -0.003329704 -0.001645728 0.004841954 0.001596954 -0.012391843 -0.007533997 -0.014520808 -0.017596879 0.005604389 -0.006434149 0.013126379 0.006367370 -0.008785121 -0.000184235 -0.010263292 0.013169258 0.010158785 0.004441234 -0.004923504 0.001525153 -0.007109782 0.009891266 0.012497630 -0.002363055 0.005824617 0.000565256 -0.005641885 0.000722645 -0.003339243 -0.001709365 -0.003862865 0.005939041 0.000225755 -0.000331903 -0.001334340 -0.003243907 0.005118012 -0.005249572 0.002693463 -0.000234300 0.003750917 0.003229438 -0.002740723 0.008301527 0.000843363 0.000119381 -0.000813417 -0.012589367 -0.006690236 -0.006060491 -0.006286813 -0.010685235 0.002706911 0.006228034 -0.002460982 -0.000221502 -0.011014828 -0.010538136 -0.003285787 0.007830406 -0.002017899 0.008857030 -0.002521889 0.001565008 0.004009881 -0.001953361 0.008685751 0.001205421 -0.007798791 0.001923141 -0.001398076 0.001690995 -0.004433775 -0.004222935 0.002297585 -0.000318463 0.005997547 -0.005432455 -0.000775652 -0.006623979 0.002852875 0.004774596 -0.003883463 0.007939867 -0.000589244 -0.005639608 -0.005816523 -0.007306934 -0.003339058 0.002975955 -0.004497025 -0.006284286 -0.001004826 0.000465820 0.005762824 0.002727331 -0.002678642 0.000755774 -0.003808052 0.005696016 0.006181760 -0.001178986 0.002804698 0.037705651 0.008716953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.087874723508 -923.087915745221 -0.000041021713 -923.088086918628 -0.000171173407 -923.088086242099 0.000000676529 -923.088087470115 -0.000001228016 -923.088087841996 -0.000000371881 -923.088087899680 -0.000000057683 -923.088087903879 -0.000000004199 -923.088087904127 -0.000000000248 -923.088087904190 -0.000000000063 -923.088087904178 0.000000000013 -923.088087904 11 9.182666921338e+02 -5.649945178434e+03 2.056474938629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 -18.715832 -14.017911 -13.997020 -9.985696 -9.946280 -9.935098 -9.927517 -9.925847 -9.923384 -9.919108 -9.917024 -9.907836 -9.907729 -9.907235 -9.905948 -9.905604 -9.902646 -9.902476 -9.899738 -9.896765 -9.889097 -9.876161 -0.931421 -0.875175 -0.831821 -0.779447 -0.736615 -0.717744 -0.708804 -0.687236 -0.684847 -0.675061 -0.639825 -0.622460 -0.603148 -0.595876 -0.567905 -0.547234 -0.541134 -0.531605 -0.522181 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6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13251 0.85921 0.96960 0.86909 1.06815 1.26900 1.04089 0.33405 0.41569 0.33329 1.15924 0.83100 0.82208 0.69759 1.03487 0.95101 1.08867 0.19411 0.07978 0.28651 1.15937 0.83093 0.82737 0.74546 0.90166 0.98829 1.12793 0.07297 0.12678 0.30965 1.17438 0.81400 0.73277 0.60085 0.80136 0.94071 0.84221 0.03048 0.16030 0.05276 1.17437 0.81401 0.73288 0.60172 0.93405 0.75858 0.89456 0.15426 0.03990 0.04339 1.17431 0.81418 0.72522 0.63813 0.92395 0.84109 0.88687 0.18767 0.08168 0.16941 1.17431 0.81421 0.72539 0.63656 0.91538 0.89087 0.84755 0.18589 0.15217 0.09616 1.17434 0.81414 0.73152 0.62846 0.91287 0.80721 0.91025 0.12228 0.07674 0.19026 1.17434 0.81415 0.73234 0.63126 0.81368 0.92138 0.89443 0.04086 0.21301 0.16218 1.17456 0.81421 0.78958 0.25500 0.79249 0.90567 0.77922 0.09656 0.07374 0.11272 1.17433 0.81411 0.73043 0.68851 0.82623 0.94095 0.87087 0.05313 0.23192 0.16385 1.17426 0.81420 0.72431 0.64094 0.90697 0.85665 0.91239 0.14732 0.12642 0.16861 1.17447 0.81393 0.75310 0.40273 0.87268 0.82445 0.84314 -0.02561 0.04511 -0.09586 1.17424 0.81436 0.72449 0.69197 0.89273 0.89923 0.91421 0.17582 0.18127 0.20660 1.17418 0.81425 0.72054 0.74537 0.94544 0.90284 0.88599 0.25911 0.21685 0.18117 1.17439 0.81393 0.74773 0.58016 0.88653 0.85652 0.86973 0.08814 0.20365 0.21796 1.17440 0.81392 0.75807 0.42298 0.88777 0.89053 0.81160 -0.07232 -0.18054 0.05833 1.17440 0.81403 0.75259 0.55282 0.89844 0.88930 0.81972 0.13090 0.13722 0.23402 1.17438 0.81399 0.75199 0.56509 0.89277 0.91212 0.80611 0.06026 0.20248 0.20442 1.17441 0.81413 0.75393 0.53335 0.89046 0.90609 0.80874 0.04422 0.15663 0.16234 1.17441 0.81412 0.75448 0.52650 0.89648 0.89627 0.81173 0.07983 0.06694 0.22521 1.17442 0.81416 0.75503 0.53316 0.90722 0.88641 0.80810 0.16162 0.03099 0.17241 0.51920 0.23957 0.51209 0.20641 0.51344 0.27273 0.51616 0.25743 0.51580 0.25351 0.51356 0.27594 0.51428 0.24653 0.51053 0.29788 0.51085 0.27455 0.51559 0.26295 0.51254 0.28196 0.51197 0.28231 0.51070 0.26930 0.51056 0.26655 0.51110 0.28702 0.50865 0.25869 0.50918 0.26127 0.50640 0.26921 0.50942 0.24817 0.50582 0.23569 0.51554 0.27227 0.51661 0.25426 0.51933 0.23149 0.51635 0.25786 0.51635 0.25919 0.51594 0.25504 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 O N N 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 -0.291477 -0.144862 -0.090410 -0.149828 -0.147724 -0.442517 -0.438497 -0.368054 -0.397620 0.206243 -0.494321 -0.472063 0.391863 -0.674914 -0.845739 -0.438735 0.435265 -0.403436 -0.383620 -0.244307 -0.245962 -0.243524 0.241239 0.281503 0.213831 0.226413 0.230686 0.210498 0.239181 0.191583 0.214603 0.221460 0.205495 0.205720 0.220006 0.222890 0.201874 0.232657 0.229545 0.224391 0.242406 0.258485 0.212190 0.229130 0.249184 0.225784 0.224465 0.229020 0.00000 1.24139396e+00 -6.27408994e-02 8.72861770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1553 -0.1595 2.2186 3.8605 -154.7657 -122.1905 -134.6065 -0.6524 -9.4136 1.8652 -17.5781 14.9971 2.5811 -0.6524 -9.4136 1.8652 228.2088 -4.5943 1.6625 2.2846 -19.6768 103.8950 11.0421 -1.2047 -7.6296 20.8397 -12160.1001 -1822.8490 -923.7514 -356.3107 -297.7726 -210.9221 -175.5997 -221.9599 -179.0217 -2079.1371 -2233.7022 -463.3824 -0.1254 -67.6731 -59.1085 0 -923.0880879 3.707E-9 2.645E-5 -13.0689232,11.1499452,1.918978,-0.4850491,-6.9988021,1.3866974 C01 [X(C19H26N2O1)] 1.241394 -0.0627409 0.8728618 @ 0.000011677 -0.000005572 0.000021811 0.000074397 -0.000022527 -0.000033226 -0.000050103 0.000000071 0.000064955 -0.000013470 0.000008771 0.000019118 0.000000893 -0.000010448 -0.000026239 -0.000016960 0.000004817 0.000011808 0.000002338 0.000016523 0.000010216 0.000005105 -0.000019540 -0.000025054 -0.000024645 0.000009727 0.000000527 -0.000054739 0.000030435 -0.000008219 0.000149142 0.000000223 -0.000032126 0.000019460 -0.000011674 0.000014968 -0.000125854 -0.000020184 -0.000050463 -0.000012614 -0.000013810 0.000000696 -0.000086971 -0.000025835 0.000037201 0.000015724 -0.000012239 0.000004370 0.000045258 0.000071890 0.000030483 0.000026053 -0.000042825 -0.000007027 -0.000029006 -0.000021979 -0.000014036 -0.000024040 -0.000019863 -0.000008779 0.000027881 -0.000040727 -0.000001095 -0.000006815 0.000030803 0.000013489 -0.000001293 -0.000004291 0.000005545 -0.000003797 0.000003349 0.000003222 0.000001657 0.000002222 -0.000012452 0.000003983 0.000006293 -0.000007793 -0.000003362 0.000005548 -0.000014798 0.000001227 0.000000792 -0.000011046 0.000003048 0.000003292 0.000006767 -0.000002122 0.000002648 -0.000000757 0.000006567 -0.000000620 -0.000001445 0.000001608 0.000002818 -0.000007617 -0.000013913 -0.000002126 0.000020842 -0.000007244 -0.000000871 -0.000014788 -0.000003796 0.000013725 0.000007920 -0.000007654 0.000003024 0.000001087 -0.000002229 0.000004120 0.000006731 0.000001601 -0.000001799 0.000006076 0.000002894 0.000004502 0.000007076 0.000027514 0.000024518 0.000006203 0.000021319 0.000016135 -0.000025048 0.000044023 0.000010412 -0.000022220 0.000005627 -0.000007177 0.000008487 -0.000004841 -0.000000856 0.000007653 -0.000000610 0.000008301 -0.000002346 0.000001077 -0.000000640 0.000007786 -0.000002225 0.000004731 -0.000004066 -0.000001768 -0.000004090 0.000005604 272.2160999999998 AuxInfo=1/0/N:14,15,12,22,20,21,18,19,6,7,16,11,8,9,13,17,4,5,10,3,2,1/E:(5,6)(7,8)(9,10)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,19.3,22.1/rA:48O1NNCCCCCCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s13;s16;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000102735 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:14,15,12,22,20,21,18,19,6,7,16,11,8,9,13,17,4,5,10,3,2,1/E:(5,6)(7,8)(9,10)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,19.3,22.1/rA:48O1NNCCCCCCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s13;s16;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12755.inp" -scrdir="/scratch/" chk=000102735-Freq.chk nprocshared=4 mem=3GB #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 000102735 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 (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| 0.000460 0.000072 0.072545 0.024985 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.726631e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.1154133655 272 632 272 81 81 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 48 48 48 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 0 272.2160999999998 AuxInfo=1/0/N:14,15,12,22,20,21,18,19,6,7,16,11,8,9,13,17,4,5,10,3,2,1/E:(5,6)(7,8)(9,10)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,19.3,22.1/rA:48O1NNCCCCCCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s13;s16;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316513 0.000000 4.663074 2.875484 0.000000 3.734822 1.485031 2.487216 0.000000 2.885232 1.485055 2.488891 2.344248 0.000000 4.600645 2.367590 2.897517 1.558990 2.470064 0.000000 4.168067 2.364896 2.901695 2.470284 1.556545 1.567728 0.000000 4.425052 2.447380 1.483811 1.553135 2.869439 2.572835 3.243776 0.000000 3.686528 2.443330 1.487895 2.866723 1.550473 3.240497 2.573338 2.481734 0.000000 1.273443 1.383004 3.990970 2.605807 2.535393 3.659890 3.623047 3.439473 3.378646 0.000000 5.765560 4.244019 1.483258 3.836353 3.833975 4.295330 4.297539 2.476483 2.474871 5.193406 0.000000 2.469031 2.482758 4.857415 3.046913 3.898983 4.311432 4.744723 3.876026 4.609884 1.539670 5.963209 0.000000 7.040309 5.256455 2.513934 4.455214 4.987970 4.742359 5.088946 3.052181 3.829191 6.296284 1.528268 6.853221 0.000000 2.825148 3.814980 6.220879 4.572898 5.089252 5.786625 6.064004 5.322852 5.793388 2.554128 7.236293 1.538873 8.211968 0.000000 7.682009 5.679417 3.045621 4.755482 5.231645 4.543245 4.885837 3.684560 4.317312 6.904711 2.566994 7.543520 1.516665 8.997375 0.000000 7.751594 6.084296 3.574427 5.223571 6.047988 5.752263 6.272884 3.726913 4.873302 6.963529 2.496461 7.289975 1.371056 8.568026 2.577314 0.000000 9.115005 7.355020 4.926554 6.335425 7.387511 6.767660 7.450757 4.926450 6.291633 8.249456 3.932930 8.432489 2.587481 9.719213 3.230369 1.478048 0.000000 9.660815 8.026773 5.878985 6.997921 8.269952 7.635913 8.446894 5.611062 7.216026 8.760611 4.943220 8.721422 3.786453 9.898698 4.586018 2.488055 1.427138 0.000000 10.103466 8.204910 5.655157 7.120155 8.086274 7.269736 7.921138 5.817370 7.031114 9.231119 4.703684 9.500426 3.212629 10.860414 3.220510 2.572283 1.426781 2.440227 0.000000 11.007889 9.318889 7.199282 8.209397 9.586292 8.767644 9.660373 6.892796 8.572332 10.066107 6.286754 9.945138 5.026765 11.115850 5.589342 3.799811 2.475362 1.409372 2.824808 0.000000 11.400293 9.474840 7.018261 8.316096 9.429889 8.453086 9.206166 7.063125 8.417950 10.480330 6.099411 10.637421 4.608455 11.982820 4.535457 3.852735 2.469615 2.812895 1.411443 2.441055 0.000000 11.819494 9.983429 7.700984 8.809529 10.115561 9.140572 10.007866 7.538538 9.112727 10.865092 6.784777 10.845220 5.367469 12.106163 5.574858 4.341369 2.865232 2.446952 2.454561 1.414944 1.414203 0.000000 4.084449 2.154409 3.441676 1.101291 3.332770 2.237345 3.407774 2.192304 3.906923 2.827657 4.655497 2.679965 5.098341 4.196366 5.439865 5.661922 6.632587 7.112158 7.470368 8.246511 8.560056 8.914112 0.000000 2.516463 2.127099 3.446233 3.318340 1.100711 3.411806 2.253153 3.899026 2.193312 2.668745 4.655509 4.183826 5.926037 5.113615 6.191339 6.984600 8.366349 9.244249 9.076213 10.584537 10.439669 11.134812 4.200751 0.000000 5.577156 3.289335 2.853394 2.207078 3.232640 1.102850 2.227428 2.649740 3.596033 4.615477 4.029694 5.186375 4.146350 6.702970 3.701091 5.173649 6.048975 6.996364 6.400127 8.052738 7.542748 8.300717 2.802090 4.239588 0.000000 4.925465 2.891243 3.987349 2.198306 3.221145 1.104098 2.218466 3.483586 4.242003 3.966084 5.382879 4.410260 5.753636 5.812340 5.473141 6.701699 7.622929 8.422963 8.087149 9.486088 9.192170 9.841620 2.428092 3.985809 1.791562 0.000000 4.300727 2.883028 3.990899 3.216256 2.195072 2.217742 1.103751 4.242244 3.483875 3.909125 5.385002 5.030558 6.183985 6.217932 5.902746 7.371686 8.529087 9.517808 8.962728 10.713003 10.225327 11.040470 3.977776 2.445063 2.976266 2.360963 0.000000 5.037817 3.290270 2.866260 3.236616 2.207645 2.224447 1.102761 3.604921 2.658808 4.575268 4.039984 5.736905 4.735412 7.070194 4.316859 6.029630 7.171552 8.298974 7.487704 9.484544 8.784977 9.707421 4.233379 2.830107 2.384754 2.970006 1.791356 0.000000 5.477638 3.418842 2.113459 2.198323 3.833870 2.901587 3.877372 1.105475 3.415973 4.418156 2.706788 4.630529 2.674566 6.096929 3.182626 3.189730 4.167183 4.837696 4.996274 6.034547 6.163800 6.618279 2.523976 4.905507 2.591646 3.715192 4.874007 4.100330 0.000000 4.194197 2.694025 2.168877 2.184813 3.367434 3.528415 4.104285 1.121132 2.863321 3.258537 2.773486 3.478981 3.472718 4.778488 4.438753 3.823985 5.049887 5.505156 6.145382 6.827490 7.354628 7.657528 2.517437 4.241246 3.737052 4.338343 5.041092 4.550618 1.794972 0.000000 3.282972 2.682967 2.176511 3.361751 2.174207 4.097600 3.521074 2.866960 1.118028 3.178748 2.781511 4.368624 4.261970 5.355240 5.047233 5.083708 6.549839 7.326084 7.448970 8.722361 8.826293 9.400902 4.255543 2.492820 4.540005 5.037050 4.327713 3.739865 3.877409 2.802730 0.000000 4.459419 3.414668 2.114710 3.829409 2.193516 3.868779 2.897458 3.413682 1.106690 4.340793 2.701507 5.659624 4.023164 6.789291 4.319536 5.182908 6.579477 7.633830 7.165204 8.967145 8.571954 9.390298 4.908330 2.540080 4.085512 4.868287 3.714082 2.593862 4.205787 3.872458 1.798100 0.000000 5.648399 4.453791 2.164510 4.199403 4.255081 4.981042 5.015235 2.766641 2.856384 5.144885 1.119169 5.796234 2.172474 6.927837 3.514220 2.562841 4.029399 4.782505 5.043899 6.179451 6.382849 6.874629 4.895945 4.976937 4.856254 6.035258 6.076330 4.916968 3.095099 2.591794 2.711450 3.230453 0.000000 6.114465 4.771879 2.090991 4.577468 4.031553 4.813737 4.479471 3.401606 2.571215 5.729460 1.110714 6.693227 2.161199 7.913304 2.828294 3.201782 4.553238 5.671524 5.123005 6.969384 6.529503 7.344644 5.507942 4.688453 4.558079 5.917242 5.507707 4.012910 3.717741 3.747119 2.915462 2.322829 1.790323 0.000000 3.165171 2.776985 4.530742 2.954617 4.178992 4.426494 5.040674 3.390033 4.550323 2.169296 5.453095 1.109387 6.229383 2.184832 7.054430 6.498062 7.583001 7.762986 8.720971 8.970859 9.813898 9.932587 2.504761 4.652759 5.124037 4.678258 5.530855 5.929318 4.031162 2.772811 4.250100 5.648052 5.174555 6.295040 0.000000 3.201997 2.723163 5.174667 2.957353 4.169760 4.000267 4.663202 4.081768 5.076524 2.173152 6.391682 1.108789 7.123684 2.185830 7.636904 7.601589 8.647312 8.954524 9.625287 10.108040 10.709759 10.935173 2.326694 4.544815 4.878671 3.841974 4.833529 5.706620 4.675627 3.915872 5.055098 6.109564 6.375613 7.157596 1.772757 0.000000 3.920300 4.652516 6.929850 5.162590 6.018323 6.416326 6.892987 5.870795 6.673810 3.512578 7.889532 2.186710 8.735380 1.105246 9.548833 8.960629 10.004531 10.044396 11.177521 11.185777 12.216214 12.226227 4.581538 6.139590 7.267749 6.361211 7.066962 7.907754 6.505657 5.267457 6.249517 7.711045 7.538249 8.656047 2.512350 2.529668 0.000000 2.732344 4.119593 6.265433 5.013608 5.233834 6.304686 6.419514 5.515667 5.723631 2.797039 7.130728 2.187608 8.213207 1.102805 9.128518 8.520280 9.728574 9.885741 10.928238 11.143826 12.080367 12.186191 4.801730 5.163211 7.192101 6.490516 6.652067 7.350062 6.363580 4.830635 5.092075 6.672610 6.687828 7.744087 2.556312 3.104959 1.796502 0.000000 2.812232 4.101747 6.759849 5.022446 5.251275 6.023433 6.147914 5.972298 6.172615 2.823123 7.884542 2.189278 8.918155 1.103007 9.594204 9.392210 10.578603 10.841533 11.663051 12.070621 12.816348 13.010234 4.710010 5.097934 7.027233 5.923630 6.107296 7.192545 6.791712 5.570381 5.804510 7.092757 7.666660 8.477285 3.105455 2.542832 1.795306 1.772826 0.000000 8.405779 6.506818 3.780461 5.713981 5.866694 5.400502 5.514382 4.652914 4.853718 7.735298 3.096249 8.486724 2.182370 9.914879 1.109023 3.122895 3.625936 5.049756 3.317267 5.955331 4.577015 5.767115 6.470664 6.731470 4.571512 6.338626 6.486966 4.776239 4.254240 5.369344 5.572651 4.612282 4.020419 2.974968 8.027639 8.625039 10.517136 9.987482 10.484552 0.000000 8.344676 6.223780 3.825418 5.100382 5.953525 4.842267 5.459632 4.119345 5.194670 7.451067 3.470651 7.919243 2.189811 9.405236 1.103477 2.809762 2.991886 4.271519 2.738241 5.084323 3.885232 4.931352 5.608343 6.971933 3.872064 5.635375 6.431435 4.968288 3.356907 4.878566 5.929921 5.308825 4.312466 3.887554 7.380749 7.895829 9.858188 9.624378 10.029312 1.785585 0.000000 7.010298 4.947598 2.547956 4.079669 4.391989 3.624949 3.866733 3.286109 3.690970 6.251008 2.605880 6.997402 2.145090 8.474575 1.104924 3.400475 4.221871 5.510788 4.288048 6.556760 5.568636 6.587067 4.861000 5.346261 2.796191 4.554947 4.847341 3.253443 2.967130 4.220939 4.586627 3.679497 3.685972 2.809735 6.651841 7.029328 9.088558 8.668203 8.971813 1.784397 1.797176 0.000000 7.400152 5.984740 3.712968 5.282580 6.071983 6.074146 6.552004 3.739655 4.846528 6.674261 2.611945 6.925113 2.100558 8.079200 3.529287 1.102157 2.169527 2.627567 3.472540 4.027477 4.620911 4.852452 5.665899 6.939434 5.670267 7.028941 7.647248 6.435310 3.401378 3.511550 4.812039 5.260433 2.190880 3.380256 6.062805 7.364785 8.443296 7.925545 8.963463 4.074498 3.858172 4.207970 0.000000 9.134964 7.677907 5.761427 6.745532 8.048830 7.589502 8.398804 5.355364 7.007863 8.261371 4.877384 8.124633 3.996759 9.198601 5.055271 2.669436 2.180239 1.097417 3.435341 2.172082 3.910277 3.438692 6.793073 8.982317 7.089705 8.372855 9.464575 8.369135 4.699453 5.039131 6.969684 7.530450 4.496991 5.692957 7.113360 8.435245 9.298054 9.128199 10.185830 5.622060 4.881033 5.872162 2.360200 0.000000 9.983236 8.042738 5.380034 7.009409 7.743802 6.962260 7.469405 5.770169 6.694035 9.162809 4.459475 9.589818 2.997718 10.995485 2.601743 2.825295 2.187984 3.437732 1.092899 3.916799 2.164516 3.435937 7.487009 8.704336 6.047493 7.805098 8.483838 6.909751 5.025013 6.250588 7.223360 6.686124 4.997843 4.694502 8.906141 9.700044 11.403498 11.073953 11.725561 2.432848 2.211649 3.664576 3.852114 4.348364 0.000000 11.522985 9.932412 7.985794 8.839410 10.315631 9.511661 10.461585 7.554364 9.329274 10.573475 7.106881 10.319482 5.943564 11.399628 6.604365 4.661736 3.463114 2.173808 3.920685 1.095911 3.436880 2.180893 8.775556 11.302741 8.854732 10.189063 11.506086 10.361733 6.718034 7.368038 9.395239 9.792994 6.881076 7.839557 9.296503 10.493803 11.375959 11.411483 12.396056 7.016600 6.105024 7.537701 4.698602 2.496874 5.012560 0.000000 12.188361 10.197638 7.698179 9.021900 10.061115 8.997837 9.711550 7.835063 9.079712 11.272830 6.812944 11.488992 5.308953 12.874344 4.966743 4.740475 3.457284 3.908884 2.172359 3.435743 1.096127 2.178192 9.301887 11.065350 8.023082 9.705689 10.693762 9.204540 6.930003 8.226570 9.569898 9.144838 7.206018 7.135572 10.711644 11.514257 13.133764 13.002694 13.669861 4.839392 4.263550 5.962635 5.588099 5.006218 2.482877 4.345257 0.000000 12.872076 11.019495 8.776993 9.811627 11.176494 10.114808 11.025072 8.579959 10.197723 11.895673 7.877692 11.821430 6.449901 13.070067 6.580334 5.436828 3.960851 3.441387 3.447414 2.183901 2.183341 1.095621 9.867021 12.204897 9.250969 10.770159 12.041827 10.720203 7.631841 8.697690 10.493146 10.472554 7.966580 8.424911 10.896680 11.876348 13.142131 13.169981 13.983693 6.728789 5.875427 7.582245 5.924121 4.344815 4.338182 2.517526 2.513677 0.000000 C19H26N2O 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 0 272.2160999999998 AuxInfo=1/0/N:14,15,12,22,20,21,18,19,6,7,16,11,8,9,13,17,4,5,10,3,2,1/E:(5,6)(7,8)(9,10)(13,14)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,19.3,22.1/rA:48O1NNCCCCCCC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s1s2;s3;s10;s11;s12;s13;s13;s16;s17;s17;s18;s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5809280 0.1100859 0.1008970 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= 17020 NPrTT= 85618 LenC2= 14294 LenP2D= 44457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.03D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -922.659731667218 -922.646191750560 0.013539916658 -922.910054989943 -0.263863239383 -922.780022494191 0.130032495752 -923.057219786463 -0.277197292272 -923.086443865385 -0.029224078922 -923.087286731437 -0.000842866053 -923.087502010895 -0.000215279457 -923.087545384037 -0.000043373142 -923.087551259140 -0.000005875103 -923.088014032025 -0.000462772885 -923.088021558915 -0.000007526889 -923.088020568921 0.000000989994 -923.088021781493 -0.000001212573 -923.088021829851 -0.000000048357 -923.088021831902 -0.000000002051 -923.088021832368 -0.000000000466 -923.088021832444 -0.000000000076 -923.088021832476 -0.000000000032 -923.088021832 19 9.182669815552e+02 -5.649945608490e+03 2.056475191737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652428 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= 720000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.84D+02 1.24D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.16D+02 2.32D+00. 144 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 3.00D-01 5.52D-02. 144 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.01D-04 6.80D-04. 73 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.57D-08 1.07D-05. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.44D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 8.50D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 654 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.430 -17.463 220.178 -30.179 -3.027 158.745 470.623 -49.504 411.000 -84.159 -8.879 282.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7134.800S 2017-07-26T17:28:39.000+02:00 -18.71583 -14.01791 -13.99701 -9.98569 -9.94628 -9.93509 -9.92752 -9.92584 -9.92338 -9.91910 -9.91702 -9.90783 -9.90773 -9.90723 -9.90595 -9.90560 -9.90264 -9.90247 -9.89973 -9.89676 -9.88910 -9.87616 -0.93142 -0.87517 -0.83181 -0.77944 -0.73661 -0.71774 -0.70880 -0.68723 -0.68485 -0.67506 -0.63982 -0.62246 -0.60315 -0.59587 -0.56790 -0.54723 -0.54113 -0.53160 -0.52218 -0.48710 -0.47094 -0.45276 -0.44565 -0.43256 -0.42655 -0.42384 -0.41535 -0.40596 -0.40504 -0.39045 -0.38842 -0.38485 -0.38074 -0.37268 -0.36885 -0.36223 -0.35718 -0.34757 -0.34184 -0.33249 -0.33015 -0.32720 -0.32313 -0.31865 -0.31490 -0.31094 -0.30267 -0.30024 -0.29727 -0.29420 -0.29020 -0.28546 -0.27974 -0.25686 -0.22737 -0.19723 -0.19558 -0.18708 -0.17221 -0.06285 -0.03865 -0.01027 0.01013 0.06464 0.07160 0.08095 0.08595 0.09026 0.09408 0.09751 0.09896 0.10166 0.10959 0.11158 0.11719 0.12429 0.12746 0.13050 0.13258 0.13624 0.13850 0.14162 0.14605 0.15057 0.15581 0.15976 0.16638 0.16950 0.17289 0.17635 0.18100 0.18733 0.19145 0.19593 0.19781 0.20146 0.20468 0.20962 0.21423 0.21646 0.22121 0.23082 0.23362 0.23676 0.24781 0.24994 0.25628 0.25927 0.26475 0.27208 0.27316 0.28051 0.28254 0.28660 0.29058 0.29924 0.30217 0.31018 0.31502 0.32433 0.32614 0.33200 0.33811 0.34300 0.34809 0.35274 0.35888 0.36244 0.36976 0.37684 0.38178 0.38413 0.39000 0.39544 0.39806 0.40280 0.40399 0.40714 0.41511 0.42237 0.43004 0.43598 0.44097 0.44455 0.44676 0.44744 0.46071 0.47287 0.47956 0.48586 0.49233 0.50721 0.51495 0.52495 0.52831 0.53157 0.55470 0.56285 0.56566 0.57540 0.59523 0.60601 0.60946 0.62351 0.64299 0.64741 0.67140 0.67308 0.68733 0.71855 0.72828 0.74845 0.76190 0.78907 0.80529 0.81596 0.82908 0.84683 0.87303 0.89071 0.89621 0.90517 0.90638 0.92259 0.92561 0.93957 0.94575 0.96172 0.96727 0.97739 0.99805 1.00715 1.02387 1.03529 1.03704 1.04838 1.05761 1.06460 1.07621 1.07806 1.09407 1.10418 1.11364 1.12046 1.12351 1.13875 1.15590 1.16765 1.18162 1.18651 1.19383 1.21805 1.23131 1.23560 1.25029 1.27203 1.28368 1.32646 1.34819 1.36752 1.39088 1.41420 1.42576 1.48597 1.50286 1.56207 1.58807 1.71213 22.32538 22.41922 22.47393 22.50271 22.55127 22.56251 22.57197 22.57966 22.59615 22.61666 22.64315 22.65617 22.66023 22.66420 22.67004 22.68384 22.69284 22.77176 22.78210 31.52332 31.54074 41.57806 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 O N N 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 -0.291485 -0.144715 -0.090410 -0.149638 -0.147856 -0.442795 -0.438230 -0.368256 -0.397736 0.206203 -0.493960 -0.472005 0.391562 -0.674896 -0.845658 -0.438589 0.435306 -0.403417 -0.383740 -0.244306 -0.245961 -0.243528 0.241184 0.281489 0.213871 0.226471 0.230654 0.210450 0.239214 0.191632 0.214636 0.221496 0.205430 0.205668 0.219982 0.222861 0.201868 0.232645 0.229541 0.224385 0.242409 0.258458 0.212179 0.229123 0.249197 0.225786 0.224461 0.229021 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 O N N C C C C C C C C C C C C C C C C C C C -0.291485 -0.144715 -0.090410 0.091546 0.133633 -0.002453 0.002874 0.062590 0.038396 0.206203 -0.082863 -0.029162 0.391562 -0.010842 -0.120405 -0.226410 0.435306 -0.174294 -0.134543 -0.018520 -0.021500 -0.014508 0.00000 -1.27048801e+00 -1.42041791e-01 8.20304170e-01 3.01430488e+02 -1.74627900e+01 2.20178485e+02 -3.01786713e+01 -3.02681408e+00 1.58745139e+02 -16.4339 -0.7982 -0.0001 0.0002 0.0004 2.8920 14.9026 21.0199 29.7589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9414 20.8095 29.7549 40.7634 48.9334 64.2032 91.6930 100.5039 125.0553 145.0392 156.5252 180.5723 194.7487 217.6220 225.5537 270.4509 281.7160 295.6647 311.5010 329.3212 352.4168 363.5746 390.0365 410.4918 434.2230 472.0011 484.6665 507.6915 524.5137 532.3528 566.7497 615.1583 624.3872 653.7970 690.6317 702.8137 753.8171 754.0112 768.7977 792.7028 802.6815 803.8834 840.1989 849.2354 850.3251 863.8700 883.3933 905.2266 921.2986 928.6793 931.8384 951.3372 977.1128 985.0713 987.9944 994.4846 1005.1322 1014.6023 1018.2041 1021.9868 1035.3319 1042.5752 1045.7603 1073.2983 1083.9592 1085.9482 1090.2173 1120.3556 1124.8292 1160.6433 1163.4320 1172.1941 1188.1606 1194.2294 1194.7465 1203.2642 1223.6278 1235.0354 1246.1484 1251.3081 1262.2037 1270.7845 1283.2858 1291.5585 1300.8173 1311.3091 1324.0278 1324.2574 1334.0615 1352.5960 1363.3279 1374.5642 1382.5563 1393.5851 1400.1954 1409.9277 1438.2230 1448.4724 1450.9036 1456.6628 1461.6972 1464.8503 1465.3062 1470.2154 1477.2075 1479.2065 1483.5463 1487.5190 1580.7546 1581.9629 1610.7827 1661.4646 2843.9090 2861.1724 2880.5550 2960.6655 2966.9642 2976.2690 2997.0843 3012.0427 3016.1608 3019.7685 3026.5158 3029.8369 3044.2328 3065.4484 3070.1730 3075.5722 3082.7452 3089.5424 3092.8313 3097.0304 3105.7797 3115.6336 3126.5745 3140.2817 3158.8702 3176.9241 4.2416 3.8064 4.1942 3.3866 3.9497 3.0409 2.2855 4.0043 3.1765 3.4999 1.9386 2.2255 1.2757 1.9866 2.2545 3.1146 3.1467 3.2196 2.8540 2.6332 2.4352 2.9330 3.1769 2.8183 2.7667 3.1793 3.7318 3.8442 3.0386 2.8074 3.4594 6.2142 3.5140 3.9991 3.1574 1.6998 3.2173 4.1554 2.3937 1.6777 1.4047 3.0915 2.8265 2.7573 1.2548 3.0460 1.4153 2.8010 2.8754 1.6786 1.6513 1.5855 1.4260 2.4263 4.7999 1.3350 1.6481 1.6570 1.9776 2.2994 1.7384 1.8043 1.7284 1.5792 1.9267 1.7482 2.4480 2.1945 2.6138 1.5369 1.6638 1.0685 1.8615 1.1839 1.2729 1.5326 1.5900 1.9179 1.5415 1.1916 1.3784 1.4099 1.6135 1.5458 1.3801 1.5116 1.5690 1.5764 1.3744 1.4444 1.8307 1.4264 1.9763 1.2394 1.7997 3.7975 2.1194 1.1073 1.0830 1.0896 1.0687 1.0548 1.0645 1.0961 1.0960 1.0580 2.0808 1.1114 5.6780 8.2294 6.0279 7.1380 1.0708 1.0683 1.0689 1.0400 1.0596 1.0886 1.0367 1.0600 1.0996 1.0895 1.0633 1.0880 1.0924 1.0875 1.0945 1.0962 1.0997 1.0902 1.0997 1.1035 1.1001 1.0866 1.0870 1.0934 1.0984 1.0955 0.0004 0.0010 0.0022 0.0033 0.0056 0.0074 0.0113 0.0238 0.0293 0.0434 0.0280 0.0428 0.0285 0.0554 0.0676 0.1342 0.1471 0.1658 0.1632 0.1683 0.1782 0.2284 0.2848 0.2798 0.3074 0.4173 0.5165 0.5838 0.4925 0.4688 0.6547 1.3855 0.8072 1.0072 0.8873 0.4947 1.0772 1.3919 0.8336 0.6211 0.5332 1.1771 1.1756 1.1716 0.5345 1.3393 0.6508 1.3523 1.4380 0.8530 0.8448 0.8455 0.8022 1.3871 2.7605 0.7779 0.9810 1.0050 1.2080 1.4150 1.0979 1.1555 1.1136 1.0718 1.3338 1.2147 1.7143 1.6230 1.9484 1.2198 1.3269 0.8650 1.5484 0.9948 1.0705 1.3074 1.4026 1.7236 1.4104 1.0993 1.2939 1.3415 1.5655 1.5193 1.3760 1.5314 1.6206 1.6288 1.4411 1.5570 2.0047 1.5879 2.2257 1.4182 2.0788 4.4478 2.5830 1.3688 1.3433 1.3622 1.3453 1.3336 1.3466 1.3959 1.4091 1.3639 2.6982 1.4490 8.3594 12.1342 9.2149 11.6094 5.1024 5.1526 5.2259 5.3712 5.4954 5.6814 5.4868 5.6662 5.8935 5.8537 5.7382 5.8846 5.9646 6.0209 6.0785 6.1094 6.1574 6.1310 6.1977 6.2363 6.2522 6.2148 6.2606 6.3530 6.4576 6.5142 0.5987 0.0976 0.5979 0.1755 1.2104 0.0589 4.4092 1.4143 0.7721 0.4992 0.3510 3.3806 1.6219 0.1428 1.9510 6.8703 2.1720 3.4042 0.9503 1.8197 9.5453 0.2062 1.6284 0.2324 1.6919 1.6897 0.3708 8.5737 9.9326 9.9804 3.4618 0.4105 2.5188 4.6523 0.3598 51.4466 6.4608 2.7008 40.2857 4.6879 16.3571 0.7106 21.4132 3.7442 0.9474 2.7045 23.1240 2.5616 6.5106 8.7558 9.2483 4.4145 0.6907 7.0290 0.6207 1.9279 29.2284 4.0321 74.2188 11.8817 0.0781 1.9514 6.1618 0.4395 13.6003 5.0618 3.8579 20.7265 49.1409 2.2175 12.0613 0.2338 6.1967 3.6478 7.3811 26.3688 1.0244 1.9812 20.0777 0.5729 4.5805 11.3217 47.5356 6.2073 9.4499 1.5875 4.5568 2.5162 14.0967 16.6876 5.7772 13.2797 12.0449 9.8053 28.8833 216.3664 9.2894 30.2344 4.1338 3.5160 3.5162 7.4342 9.3984 29.2965 9.4353 15.8090 18.6910 7.2303 3.9806 333.1107 9.5253 8.2488 58.6240 57.9483 122.4464 20.1314 33.2125 29.2644 36.6157 20.8379 15.3090 35.3047 57.8737 28.4755 14.4215 21.8731 20.9596 7.3634 13.3814 13.3709 30.3107 61.4829 31.9652 9.9263 0.2261 31.6166 40.7864 10.1019 8 7 7 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 0.10 -0.12 0.04 0.00 0.03 -0.02 -0.02 0.08 -0.03 -0.01 0.10 -0.05 -0.04 0.01 0.03 -0.07 0.13 0.01 -0.10 0.07 0.05 0.01 0.11 -0.07 -0.02 0.02 0.00 0.08 -0.04 0.00 -0.02 0.07 -0.03 0.13 -0.02 -0.03 -0.02 0.04 -0.02 0.25 -0.13 0.03 0.01 0.02 -0.03 -0.04 0.02 0.00 -0.04 -0.02 0.01 -0.07 -0.03 0.05 -0.02 -0.06 -0.03 -0.08 -0.08 0.07 -0.03 -0.10 -0.01 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