Gaussian 09 GINC-KIMIK2065 CBGUSER 000222776 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.6623999999998 0 1 AuxInfo=1/0/N:18,19,10,14,15,11,12,8,9,16,17,20,21,5,6,4,13,22,7,1,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,17.3,18.3/rA:54ClONCCCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;s4;s8;s9;s7;s11;s12;s13;s13;s14;s15;s16;s17;s1s20s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s2;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10012.inp" -scrdir="/scratch/" chk=000222776.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222776 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 35 16 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 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 7 44 4 5 6 7 10 23 8 24 25 9 26 27 13 28 11 29 30 12 31 32 33 34 35 14 36 37 15 38 39 16 17 18 40 41 19 42 43 20 45 21 46 47 48 49 50 51 52 22 53 22 54 1.7277 1.4481 0.9765 1.4959 1.4977 1.5009 1.5594 1.5291 1.1325 1.5395 1.1106 1.112 1.5386 1.1126 1.1107 1.5112 1.1179 1.5328 1.1079 1.1069 1.5327 1.1081 1.1088 1.0984 1.0948 1.0956 1.5353 1.107 1.1073 1.5354 1.107 1.1071 1.4033 1.4031 1.527 1.1076 1.1077 1.527 1.1077 1.1078 1.3972 1.0922 1.3967 1.0929 1.096 1.0959 1.0958 1.0959 1.0959 1.0958 1.3965 1.0895 1.3965 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 7 4 4 5 3 3 3 7 7 10 3 3 3 8 8 24 3 3 3 9 9 26 2 2 2 4 4 13 5 5 5 11 11 29 6 6 6 12 12 31 4 4 4 33 33 34 8 8 8 14 14 36 9 9 9 15 15 38 7 7 16 11 11 11 18 18 40 12 12 12 19 19 42 13 13 20 13 13 21 14 14 14 47 47 48 15 15 15 50 50 51 16 16 22 17 17 22 1 1 20 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 44 5 6 6 7 10 23 10 23 23 8 24 25 24 25 25 9 26 27 26 27 27 4 13 28 13 28 28 11 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 17 17 18 40 41 40 41 41 19 42 43 42 43 43 20 45 45 21 46 46 47 48 49 48 49 49 50 51 52 51 52 52 22 53 53 22 54 54 20 21 21 110.3551 114.2794 111.9278 111.3009 106.8403 116.0135 107.7815 113.4714 104.5607 107.4497 108.6465 112.8196 109.5559 110.3142 109.5464 105.9046 109.3347 108.599 112.6472 109.2127 110.4533 106.4963 102.2908 109.9103 107.3284 116.6169 109.3788 110.6706 111.028 109.5541 110.0983 110.4962 110.3511 105.1539 111.1086 109.3922 110.0683 110.492 110.2523 105.3719 110.0723 111.3464 112.8911 107.5666 107.0297 107.6952 111.3946 110.1043 110.0697 109.7133 109.7197 105.6812 111.3252 110.1156 110.0785 109.6956 109.6817 105.795 119.7018 120.4533 119.8369 111.7109 109.8716 109.8584 109.7304 109.7172 105.7806 111.7198 109.8371 109.8531 109.7379 109.7288 105.7923 120.3572 120.0069 119.6341 120.4625 119.2678 120.2697 111.6377 111.6574 111.1833 107.3391 107.3921 107.3971 111.6342 111.6398 111.1519 107.3981 107.3882 107.3979 118.6427 120.682 120.6751 118.5644 120.749 120.6866 118.9197 118.9455 122.1348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 44 44 44 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 10 10 10 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 4 4 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 7 7 17 17 7 7 16 16 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 45 45 13 13 46 46 16 16 53 53 17 17 54 54 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 13 28 7 10 23 7 10 23 8 24 25 8 24 25 9 26 27 9 26 27 2 13 28 2 13 28 2 13 28 33 34 35 33 34 35 33 34 35 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 16 17 16 17 16 17 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 18 40 41 18 40 41 18 40 41 19 42 43 19 42 43 19 42 43 20 45 20 45 21 46 21 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 22 53 22 53 22 54 22 54 1 21 1 21 1 20 1 20 177.5836 -57.9033 62.5141 -88.1623 39.4826 159.9419 144.1627 -88.1924 32.2669 149.4272 -87.9235 29.7848 -82.578 40.0713 157.7796 -74.6727 166.2468 48.5343 156.0767 36.9962 -80.7163 -150.601 89.463 -37.0368 80.2751 -39.6609 -166.1608 -36.5041 -156.4401 77.06 175.3144 56.118 -65.1643 -60.3977 -179.5941 59.1236 54.6766 -64.5198 174.1979 -172.2258 -49.9072 65.2667 63.6229 -174.0585 -58.8847 -52.5775 69.7411 -175.085 -177.5599 -55.3032 60.024 -58.8603 63.3964 178.7236 57.9414 -179.8019 -64.4748 147.6645 -31.3029 -96.5659 84.4667 29.2902 -149.6773 -179.7573 -57.8064 58.3076 58.4727 -179.5764 -63.4624 -57.3963 64.5546 -179.3313 -179.8186 -57.9292 58.3351 58.5649 -179.5457 -63.2814 -57.509 64.3804 -179.3554 -179.7498 -57.7249 58.2512 58.0732 -179.9018 -63.9257 -57.6123 64.4126 -179.6113 -179.9395 -57.9229 58.0444 57.9278 179.9444 -64.0883 -57.8632 64.1534 -179.8794 -179.4446 1.0409 -0.4708 -179.9852 179.2641 -0.6696 0.298 -179.6357 -60.1594 60.0056 179.9329 177.7345 -62.1005 57.8268 61.9207 -177.9143 -57.987 -60.1151 60.1107 -179.9941 177.8113 -61.9629 57.9323 61.9725 -177.8017 -57.9066 0.3249 -179.8416 179.8412 -0.3254 0.0141 179.9892 179.9471 -0.0778 179.9372 -0.0074 0.1037 -179.8409 179.8939 -0.1615 -0.0812 179.8634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 305 324 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 54 54 54 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= 20100 NPrTT= 98460 LenC2= 16923 LenP2D= 51171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.01D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00239 0.00260 0.00271 0.00297 0.00301 0.00334 0.00341 0.00386 0.00408 0.00409 0.00448 0.00814 0.00936 0.01043 0.01501 0.01801 0.02066 0.02095 0.02114 0.02128 0.02133 0.02134 0.02135 0.02147 0.03429 0.03439 0.03449 0.03475 0.03478 0.03482 0.03819 0.04338 0.04547 0.04756 0.04772 0.04781 0.04786 0.04810 0.04812 0.04941 0.05156 0.05363 0.05377 0.05443 0.05482 0.05483 0.05558 0.05567 0.05731 0.05815 0.06096 0.08243 0.08297 0.08339 0.08384 0.08397 0.08404 0.08412 0.09288 0.09423 0.12103 0.12210 0.12247 0.12252 0.12254 0.12261 0.12867 0.12944 0.15488 0.15765 0.15920 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16013 0.16057 0.16196 0.18204 0.18786 0.19001 0.20017 0.20737 0.21554 0.21832 0.21901 0.21903 0.21917 0.21920 0.22000 0.22178 0.22802 0.23282 0.24207 0.24621 0.25003 0.25572 0.27381 0.28307 0.28688 0.28810 0.28950 0.28955 0.29272 0.29475 0.29695 0.29704 0.30176 0.30455 0.31476 0.31817 0.32369 0.32496 0.32522 0.32545 0.32658 0.32762 0.32807 0.32835 0.32842 0.32844 0.32856 0.32876 0.32879 0.32916 0.32918 0.32922 0.33041 0.33831 0.34091 0.34123 0.34133 0.34138 0.34143 0.34150 0.34176 0.34260 0.34495 0.34555 0.34846 0.34882 0.35049 0.36945 0.38261 0.41741 0.41798 0.45278 0.45656 0.46025 0.47262 0.52046 RFO step: Lambda=-2.28844380D-08. 1 2 0.00128441 0.00000057 0.00000036 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.45245 2.79827 1.87242 2.81771 2.80694 2.80908 2.95570 2.92443 2.09329 2.91828 2.11502 2.08677 2.91820 2.09027 2.11482 2.88003 2.09744 2.92040 2.09300 2.09575 2.92074 2.09360 2.09673 2.08545 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-0.00005 -0.00006 -0.00006 0.00007 0.00010 0.00003 0.00005 0.00000 0.00003 -0.00013 -0.00010 -0.00005 0.00000 -0.00007 -0.00003 0.00002 -0.00003 -0.00002 -0.00007 3.45243 2.79818 1.87241 2.81766 2.80693 2.80904 2.95582 2.92444 2.09328 2.91831 2.11503 2.08676 2.91819 2.09028 2.11481 2.88002 2.09748 2.92039 2.09299 2.09574 2.92078 2.09359 2.09672 2.08543 2.08970 2.08558 2.92113 2.09887 2.09833 2.92103 2.09875 2.09871 2.67919 2.68276 2.91768 2.09623 2.09656 2.91776 2.09594 2.09598 2.66956 2.07124 2.66940 2.06844 2.09106 2.09086 2.08937 2.09108 2.09110 2.08930 2.66068 2.06697 2.66200 2.06747 1.89500 2.04005 1.97188 1.99044 1.93034 2.01790 1.85540 1.98242 1.79592 1.86155 1.97093 1.95260 1.89300 1.89984 1.88450 1.85837 1.97195 1.89025 1.94543 1.89365 1.90523 1.85277 1.82590 1.93787 1.92259 2.04054 1.83924 1.89365 1.96278 1.89343 1.92298 1.91906 1.90563 1.85698 1.97217 1.89100 1.91258 1.92274 1.90477 1.85705 1.91284 1.92015 1.96348 1.89215 1.88972 1.88385 1.97454 1.91143 1.90982 1.90486 1.90492 1.85439 1.97195 1.91233 1.91233 1.90510 1.90464 1.85373 2.09617 2.11460 2.07219 1.97173 1.90473 1.90513 1.91212 1.91234 1.85405 1.97231 1.90453 1.90385 1.91262 1.91248 1.85430 2.11467 2.08382 2.08469 2.11077 2.08024 2.09214 1.93661 1.93689 1.94715 1.87745 1.88153 1.88142 1.93714 1.93723 1.94689 1.87754 1.88115 1.88106 2.06933 2.11121 2.10262 2.07223 2.10987 2.10109 2.07746 2.07863 2.12705 3.12109 -0.94598 1.15215 -1.60749 0.67650 2.73831 2.31369 -1.68551 0.37631 2.62071 -1.51184 0.53274 -1.30852 0.84212 2.88670 -1.38503 2.79995 0.76800 2.51332 0.41511 -1.61683 -2.91680 1.21523 -0.88921 1.06396 -1.08719 3.09155 -0.94124 -3.09240 1.08635 3.06989 0.99098 -1.10996 -0.95437 -3.03328 1.14896 1.01150 -1.06741 3.11483 3.11341 -1.04325 0.98312 0.93379 3.06031 -1.19650 -1.07692 1.04960 3.07597 3.10835 -1.03920 0.98020 -1.07857 1.05706 3.07646 0.93326 3.06889 -1.19490 2.47664 -0.64161 -1.71402 1.45092 0.36142 -2.75683 3.13370 -1.02043 1.00573 1.02181 -3.13232 -1.10617 -1.00939 1.11967 -3.13736 -3.14028 -1.01204 1.01525 1.02512 -3.12982 -1.10253 -1.00775 1.12049 -3.13541 3.13532 -1.01624 1.00313 1.00258 3.13421 -1.12961 -1.01715 1.11448 3.13385 -3.13854 -1.00603 1.01281 1.01234 -3.13833 -1.11949 -1.00657 1.12594 -3.13841 -3.13734 0.00918 -0.01852 3.12800 3.13403 0.00163 0.01547 -3.11694 -1.04457 1.04182 3.14025 3.11114 -1.08565 1.01277 1.08357 -3.11322 -1.01480 -1.04465 1.04243 3.14045 3.11056 -1.08554 1.01248 1.08234 -3.11376 -1.01574 0.00901 -3.14129 -3.13752 -0.00463 -0.00305 -3.14115 3.12929 -0.00881 3.13524 0.00395 0.00231 -3.12898 -3.13817 -0.00688 -0.00005 3.13124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.005078 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.464179e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 7 44 4 5 6 7 10 23 8 24 25 9 26 27 13 28 11 29 30 12 31 32 33 34 35 14 36 37 15 38 39 16 17 18 40 41 19 42 43 20 45 21 46 47 48 49 50 51 52 22 53 22 54 1.827 1.4808 0.9908 1.4911 1.4854 1.4865 1.5641 1.5475 1.1077 1.5443 1.1192 1.1043 1.5442 1.1061 1.1191 1.524 1.1099 1.5454 1.1076 1.109 1.5456 1.1079 1.1095 1.1036 1.1058 1.1037 1.5458 1.1107 1.1104 1.5457 1.1106 1.1106 1.4178 1.4197 1.544 1.1093 1.1095 1.544 1.1091 1.1091 1.4127 1.0961 1.4126 1.0946 1.1065 1.1064 1.1056 1.1066 1.1066 1.1056 1.408 1.0938 1.4087 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 7 4 4 5 3 3 3 7 7 10 3 3 3 8 8 24 3 3 3 9 9 26 2 2 2 4 4 13 5 5 5 11 11 29 6 6 6 12 12 31 4 4 4 33 33 34 8 8 8 14 14 36 9 9 9 15 15 38 7 7 16 11 11 11 18 18 40 12 12 12 19 19 42 13 13 20 13 13 21 14 14 14 47 47 48 15 15 15 50 50 51 16 16 22 17 17 22 1 1 20 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 44 5 6 6 7 10 23 10 23 23 8 24 25 24 25 25 9 26 27 26 27 27 4 13 28 13 28 28 11 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 17 17 18 40 41 40 41 41 19 42 43 42 43 43 20 45 45 21 46 46 47 48 49 48 49 49 50 51 52 51 52 52 22 53 53 22 54 54 20 21 21 108.566 116.8775 112.9797 114.0386 110.5936 115.6145 106.3039 113.5943 102.9003 106.6592 112.9192 111.877 108.4633 108.8518 107.9776 106.4779 112.9843 108.2933 111.4694 108.4983 109.1669 106.1552 104.6164 111.0313 110.1498 116.9182 105.3798 108.501 112.4572 108.4848 110.1774 109.956 109.1862 106.3978 112.9979 108.3467 109.5803 110.1642 109.137 106.4006 109.5973 110.0122 112.506 108.4094 108.2755 107.9349 113.1339 109.516 109.4241 109.1407 109.144 106.249 112.9833 109.5693 109.5669 109.1549 109.1287 106.2108 120.1005 121.1573 118.7292 112.9707 109.1334 109.1568 109.5562 109.5695 106.2293 113.0044 109.1217 109.0827 109.585 109.5774 106.2432 121.1608 119.3942 119.4444 120.9366 119.1899 119.8714 110.9583 110.9763 111.5632 107.5702 107.8034 107.798 110.9905 110.995 111.5486 107.5753 107.7818 107.7765 118.5631 120.9635 120.4715 118.7301 120.8872 120.3824 119.03 119.0955 121.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 44 44 44 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 10 10 10 23 23 23 3 3 3 7 7 7 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 4 4 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 7 7 17 17 7 7 16 16 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 45 45 13 13 46 46 16 16 53 53 17 17 54 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 13 28 7 10 23 7 10 23 8 24 25 8 24 25 9 26 27 9 26 27 2 13 28 2 13 28 2 13 28 33 34 35 33 34 35 33 34 35 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 16 17 16 17 16 17 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 18 40 41 18 40 41 18 40 41 19 42 43 19 42 43 19 42 43 20 45 20 45 21 46 21 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 22 53 22 53 22 54 22 54 1 21 1 21 1 20 1 178.8819 -54.1393 66.0737 -92.0759 38.7927 156.9226 132.6096 -96.5218 21.6081 150.1464 -86.6366 30.5126 -74.9984 48.2187 165.3679 -79.4248 160.3632 43.945 143.9538 23.7419 -92.6764 -167.086 69.6598 -50.9213 60.9958 -62.2584 177.1605 -53.8998 -177.154 62.2649 175.9395 56.8329 -63.5414 -54.6364 -173.7429 65.8827 58.007 -61.0996 178.5261 178.3942 -59.7642 56.338 53.515 175.3566 -68.5412 -61.6926 60.149 176.2512 178.1046 -59.5324 56.1694 -61.8007 60.5623 176.2641 53.4708 175.8339 -68.4644 141.8464 -36.8264 -98.2579 83.0693 20.6595 -158.0133 179.5601 -58.4533 57.6358 58.558 -179.4554 -63.3663 -57.8237 64.1629 -179.7479 -179.9265 -57.9861 58.1685 58.7325 -179.3272 -63.1725 -57.7426 64.1978 -179.6476 179.6356 -58.2323 57.4696 57.4391 179.5712 -64.7269 -58.2833 63.8488 179.5507 -179.8211 -57.6377 58.0333 58.006 -179.8106 -64.1396 -57.6701 64.5132 -179.8157 -179.7601 0.5198 -1.0553 179.2246 179.5727 0.092 0.8821 -178.5986 -59.8452 59.6963 179.9283 178.2601 -62.1984 58.0336 62.0892 -178.3693 -58.1374 -59.8514 59.73 179.9375 178.2252 -62.1935 58.014 62.0165 -178.4021 -58.1946 0.512 -179.988 -179.768 -0.2679 -0.1745 -179.9765 179.3026 -0.4994 179.6392 0.2265 0.1366 -179.276 -179.8047 -0.3925 -0.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6623999999998 AuxInfo=1/0/N:18,19,10,14,15,11,12,8,9,16,17,20,21,5,6,4,13,22,7,1,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,17.3,18.3/rA:54ClONCCCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;s4;s8;s9;s7;s11;s12;s13;s13;s14;s15;s16;s17;s1s20s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s2;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2950788 0.1182458 0.0896197 -9.92171 -9.91694 -9.91662 -9.91470 -9.91344 -9.91149 -9.90858 -9.90571 -9.88476 -9.88298 -9.88263 -9.88173 -9.88073 -9.87907 -9.87437 -9.87339 -9.87221 -9.18683 -7.01204 -6.99878 -6.99818 -0.93876 -0.83097 -0.82688 -0.77616 -0.72353 -0.72032 -0.70150 -0.69497 -0.67652 -0.67193 -0.64795 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-0.00085 0.00190 -0.00008 0.00057 0.00004 -0.00001 0.00014 0.00015 0.00024 0.00006 -0.00021 -0.00001 0.00002 0.00328 -0.00005 -0.00001 -0.00083 -0.00409 -0.00653 0.00239 -0.00441 -0.00161 -0.00029 -0.00152 -0.00927 -0.00294 -0.00009 0.00207 0.00948 -0.00446 -0.00564 -0.00633 -0.01069 -0.00176 0.00980 0.00214 -0.00195 -0.01523 0.01150 0.00868 -0.00244 0.03253 -0.02991 0.07675 -0.01822 0.02202 0.05865 0.03525 0.10107 0.03586 0.00132 -0.00745 0.00104 -0.00651 0.01136 -0.04780 -0.01189 -0.04697 -0.04312 0.04446 -0.10919 -0.00460 -0.02114 -0.00544 0.04289 -0.01295 0.00097 -0.01471 -0.01815 -0.00500 0.00283 0.00072 0.02752 -0.00049 -0.00096 0.00564 -0.01192 0.03318 -0.01968 -0.01111 -0.00712 -0.00760 -0.28516 0.00941 0.03400 -0.05383 -0.07291 0.01411 -0.09748 -0.13640 0.09352 0.02483 0.29994 -0.03147 -0.22658 0.10687 -0.20844 0.23669 0.04075 0.03494 0.41279 -0.33322 -0.02992 0.05820 -0.04667 0.30171 0.04808 -0.03148 -0.00643 0.03920 0.23280 0.05056 -0.06329 -0.12117 0.12018 -0.05126 -0.18783 0.31923 0.16390 0.30527 -0.26689 0.12879 0.20115 0.05611 -0.05695 0.33382 -0.03005 0.30180 0.49792 0.14824 -0.48138 0.04435 0.03610 -0.30394 -0.06484 -0.45424 0.77777 -0.11429 0.16172 0.92817 -0.20237 -0.17087 0.37376 -0.58248 -0.20249 0.24682 0.36467 0.14760 -1.66083 1.02650 0.06644 -0.59793 -1.43224 -0.08312 0.45671 1.13316 0.38960 1.13677 0.22495 0.08590 -0.45862 -0.24168 -0.10629 0.22756 0.00855 0.26477 0.03027 -0.28135 -0.11594 -0.53003 -0.17236 0.48578 -0.13948 -0.55077 0.31852 0.53387 0.30842 0.00488 0.32545 0.49285 -0.03723 -0.51980 -0.67998 -0.48773 -0.72285 0.15072 -2.66437 -0.85252 -1.43373 -0.51724 -1.17513 0.05959 0.38517 0.24376 -0.53710 -0.75432 -0.80541 0.39122 0.99572 0.40131 -0.34253 0.10540 -0.09681 -0.03512 0.10682 -0.09894 0.04355 -0.26536 -0.15909 -0.40527 0.52043 -0.69302 0.60082 0.66605 0.02108 0.24604 -0.07262 -0.89289 -1.13348 -0.70511 -0.01197 -1.27825 -1.31614 -0.42269 -0.03726 0.20604 -0.11740 0.24344 -0.15616 -0.59363 0.72813 -0.25944 0.08267 -1.09528 -1.22105 -1.16495 -0.90278 -0.19561 -0.00665 0.83803 0.37663 -0.11460 1.50820 0.70863 0.03915 -0.30267 -0.14890 -0.09276 1.75315 0.90985 -0.64052 -2.66910 -0.04489 -0.98870 -0.06121 0.13245 0.03674 0.00118 -0.02560 0.10760 -0.24263 -0.07146 0.02288 -0.06144 -0.00023 0.08788 -0.12648 -0.02158 0.00636 0.03301 0.00947 -0.02792 -0.00590 -0.01263 -0.01932 -0.01463 0.01177 0.01176 0.00032 0.08246 0.01219 -0.01204 -0.04975 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.9710 0.7012 0.1558 1.2078 -142.9696 -153.9600 -141.0461 6.0514 1.0614 -1.3581 3.0223 -7.9681 4.9458 6.0514 1.0614 -1.3581 94.9294 201.8415 15.6780 -5.0285 80.8756 -2.8617 30.8728 63.7128 9.2480 7.5977 -6722.0319 -8994.1181 -677.9620 1664.4561 -90.1529 1694.3685 -37.0488 -32.3662 10.1700 -2805.9091 -1237.8307 -1554.1641 48.9787 -28.3776 536.1058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6623999999998 AuxInfo=1/0/N:18,19,10,14,15,11,12,8,9,16,17,20,21,5,6,4,13,22,7,1,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,17.3,18.3/rA:54ClONCCCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;s4;s8;s9;s7;s11;s12;s13;s13;s14;s15;s16;s17;s1s20s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s2;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2753175 0.1208420 0.0933610 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= 269 269 269 269 269 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20100 NPrTT= 98460 LenC2= 16942 LenP2D= 51181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.70D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 271 271 271 271 271 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1331.38680701258 -1331.54352712329 -0.156720110715 -1331.91369625669 -0.370169133398 -1331.91217629116 0.001519965527 -1331.93628864910 -0.024112357942 -1331.93711070080 -0.000822051693 -1331.93715109063 -0.000040389830 -1331.93715818199 -0.000007091364 -1331.93735867724 -0.000200495251 -1331.93736323862 -0.000004561381 -1331.93736165986 0.000001578760 -1331.93736382632 -0.000002166455 -1331.93736386158 -0.000000035265 -1331.93736386219 -0.000000000606 -1331.93736386215 0.000000000038 -1331.93736386215 0.000000000003 -1331.93736386 16 1.326777316423e+03 -7.062369635841e+03 2.432271476369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277954 IEndB= 277954 NGot= 402653184 MDV= 402477427 LenX= 402477427 LenY= 402391722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.82015052e-01 2.75862380e-01 6.12955763e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 17 8 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 1 1 1 1 1 1 0.020203629 -0.040998162 -0.004138721 0.012648022 0.020081879 -0.006213785 -0.005553403 0.000791264 -0.020232839 -0.008360591 0.006554431 0.012349885 0.002468744 0.003487274 0.012129751 0.003773140 -0.006098979 0.014123874 -0.001428258 0.008461866 0.004363739 0.004303332 -0.001626675 -0.005257100 -0.002817040 -0.002341810 -0.004438121 0.004738890 0.000563853 -0.003298698 -0.004719108 0.001065339 0.003097658 0.002789621 0.002615567 0.004078401 -0.009173518 0.006181374 0.004150786 -0.000469621 -0.000864112 -0.000263367 -0.000307434 0.000512553 0.000016994 -0.004569990 -0.000880835 0.003649725 0.005285682 0.007148395 -0.003451563 -0.004012613 -0.004265549 0.002529374 -0.001414452 0.005235745 0.003266315 -0.005704060 -0.003719667 0.003388550 0.004862489 0.002521108 -0.003040112 -0.009245980 0.018542851 0.001747254 0.000047622 -0.017017765 0.000704104 -0.002052708 0.000817479 -0.003180839 -0.005541044 0.002583628 0.001739526 0.003970562 0.001500199 0.001172186 0.001794620 0.001771458 -0.003964543 -0.003733084 -0.004633362 -0.009404656 0.002645278 -0.000173590 -0.001050255 -0.001328214 -0.000687519 -0.001339425 -0.001337327 -0.001722414 -0.001723636 -0.001567054 0.001505359 -0.001207636 0.003363579 0.002646017 -0.000001174 -0.004751612 0.003472349 -0.004408492 -0.000000230 -0.004971515 -0.000602228 -0.001404412 0.000092476 -0.001690025 0.001738755 -0.000392380 0.001340116 0.001079202 0.001422872 -0.001454489 -0.001670987 -0.001084836 0.000993335 0.001277277 0.000469004 0.000703607 -0.000381524 0.000957467 -0.000955437 -0.000385076 -0.001358263 0.000277049 0.001073748 -0.000257122 -0.000914569 0.008058827 -0.002967165 0.009428740 -0.001751569 0.000781023 0.001800634 0.000407769 0.000788721 0.000138828 -0.001694151 0.000386898 -0.006575562 0.006269252 -0.002602151 0.000918601 -0.004705383 -0.004013910 0.003398333 0.001950404 0.002125349 -0.006267293 -0.005830985 -0.003753500 -0.000224790 -0.001146012 0.005654156 0.004081020 -0.000515712 -0.003140143 0.001050862 0.002822710 -0.001166529 -0.001339891 0.040998162 0.006148620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.95369495999 -1331.95371997312 -0.000025013125 -1331.95371989594 0.000000077181 -1331.95372004191 -0.000000145974 -1331.95372005587 -0.000000013957 -1331.95372005807 -0.000000002205 -1331.95372005825 -0.000000000180 -1331.95372005822 0.000000000029 -1331.95372006 8 1.325935538488e+03 -7.034453328187e+03 2.418776293595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277954 IEndB= 277954 NGot= 402653184 MDV= 402477427 LenX= 402477427 LenY= 402391722 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702981 -18.762861 -13.980211 -9.970082 -9.953159 -9.927121 -9.923758 -9.923590 -9.922475 -9.919294 -9.918315 -9.912458 -9.909096 -9.887752 -9.886635 -9.886353 -9.884082 -9.883901 -9.882263 -9.878776 -9.876989 -9.876623 -9.182004 -7.007704 -6.994082 -6.993731 -0.930230 -0.829709 -0.811082 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57.408772 57.399907 57.395235 57.397033 57.382911 57.381885 57.378693 57.388256 57.386797 57.381138 57.389659 57.384130 80.070429 105.848094 561.914266 1.325935538488D+03 PT7113S Mon Dec 4 08:00:22 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74381 1.22405 0.97426 1.01008 1.08603 0.92439 1.79939 1.78728 1.80240 0.22734 0.22802 0.22750 0.88362 0.73279 0.91748 0.87432 0.61166 0.96014 1.13230 0.85950 0.94040 0.91595 1.11550 1.17109 1.17397 0.32765 0.43178 0.38138 1.15947 0.83074 0.82959 0.80970 0.89274 0.89316 1.20287 0.05776 0.03958 0.41241 1.17440 0.81399 0.73372 0.57459 0.79762 0.91306 0.86588 -0.00485 0.15770 0.00992 1.17434 0.81411 0.72924 0.65719 0.92141 0.81029 0.89657 0.15842 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0.72635 0.67317 0.92173 0.87942 0.91788 0.23232 0.14483 0.22480 1.17423 0.81433 0.72641 0.67286 0.89786 0.90341 0.91768 0.18456 0.19382 0.22435 1.17434 0.81405 0.75081 0.51468 0.87908 0.94648 0.80940 0.00635 0.15493 0.17809 1.17434 0.81404 0.75089 0.51768 0.91287 0.90917 0.81218 0.18482 -0.05458 0.20756 1.17438 0.81397 0.75437 0.61829 0.90626 0.82379 0.86638 0.05477 -0.04610 0.19467 0.50531 0.26566 0.51692 0.28964 0.51569 0.25901 0.51533 0.28237 0.51677 0.29110 0.51179 0.26371 0.51302 0.28781 0.51612 0.28890 0.51195 0.27756 0.51548 0.28875 0.51095 0.25038 0.51485 0.25989 0.51561 0.25612 0.51468 0.29487 0.51484 0.29387 0.51475 0.29762 0.51489 0.29760 0.51520 0.28818 0.51491 0.28755 0.51494 0.28636 0.51477 0.28603 0.49540 0.16355 0.51670 0.22473 0.51305 0.20657 0.51506 0.27053 0.51509 0.27172 0.51563 0.26583 0.51517 0.27130 0.51517 0.27199 0.51561 0.26580 0.51458 0.22850 0.51447 0.23031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl O 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 H H H H H H -0.014564 -0.449508 -0.128031 -0.036030 -0.378097 -0.388112 -0.263008 -0.389789 -0.377909 -0.756448 -0.345723 -0.347336 0.410810 -0.360818 -0.361261 -0.403918 -0.365176 -0.709055 -0.709524 -0.228214 -0.228981 -0.160794 0.229024 0.193440 0.225307 0.202305 0.192123 0.224506 0.199169 0.194984 0.210490 0.195769 0.238670 0.225261 0.228261 0.190440 0.191285 0.187631 0.187513 0.196621 0.197548 0.198695 0.199204 0.341043 0.258567 0.280386 0.214405 0.213198 0.218546 0.213527 0.212842 0.218582 0.256922 0.255222 0.00000 -9.92712 -9.92376 -9.92359 -9.92248 -9.91929 -9.91831 -9.91246 -9.90910 -9.88775 -9.88663 -9.88635 -9.88408 -9.88390 -9.88226 -9.87878 -9.87699 -9.87662 -9.18200 -7.00770 -6.99408 -6.99373 -0.93023 -0.82971 -0.81108 -0.76467 -0.71991 -0.71764 -0.70091 -0.69246 -0.67514 -0.67334 -0.64729 -0.61252 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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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22402 0.97455 1.01047 1.08727 0.92736 1.80131 1.78388 1.80238 0.22769 0.22883 0.22763 0.90212 0.68257 0.91537 0.94600 0.60758 0.96755 1.13236 0.85945 0.94294 0.93037 1.03096 1.23241 1.17152 0.27851 0.47531 0.40033 1.15931 0.83097 0.81616 0.77364 0.89062 0.89996 1.23661 0.05155 0.02956 0.43956 1.17440 0.81402 0.73396 0.57104 0.80274 0.91584 0.85783 0.00639 0.14955 0.03787 1.17434 0.81415 0.73027 0.64489 0.92738 0.80309 0.89645 0.16607 0.05114 0.15435 1.17435 0.81413 0.73129 0.64441 0.85520 0.87048 0.89729 0.13984 0.09738 0.16849 1.17447 0.81385 0.74013 0.63461 0.78033 0.82366 0.93436 0.01530 0.10867 0.21054 1.17430 0.81413 0.72432 0.62488 0.89643 0.86783 0.89088 0.13671 0.08486 0.16506 1.17431 0.81417 0.72626 0.61032 0.88954 0.88113 0.88338 0.15033 0.09370 0.14634 1.17422 0.81428 0.72304 0.70334 0.92070 0.92404 0.87199 0.22686 0.22051 0.16274 1.17431 0.81425 0.72381 0.61434 0.89563 0.86825 0.88794 0.13867 0.07797 0.14433 1.17431 0.81425 0.72398 0.61257 0.88904 0.87835 0.88373 0.14090 0.08837 0.13371 1.17440 0.81392 0.75533 0.40948 0.84970 0.89705 0.84072 -0.00465 -0.10546 -0.02953 1.17431 0.81428 0.72462 0.60694 0.89344 0.86517 0.88968 0.15600 0.06848 0.16354 1.17431 0.81428 0.72472 0.60689 0.88989 0.87492 0.88399 0.13275 0.10034 0.15531 1.17439 0.81401 0.75347 0.55172 0.86011 0.90134 0.84954 0.21904 0.09367 0.19546 1.17439 0.81400 0.75182 0.55329 0.85758 0.90460 0.84931 0.15992 0.07732 0.22139 1.17426 0.81436 0.72490 0.68472 0.91516 0.87510 0.90868 0.22930 0.15352 0.21634 1.17426 0.81436 0.72491 0.68454 0.88981 0.89541 0.91359 0.18263 0.19131 0.22513 1.17438 0.81409 0.75245 0.52361 0.84762 0.91267 0.85793 0.08629 0.07023 0.17156 1.17438 0.81408 0.75213 0.52863 0.86988 0.90372 0.84409 0.18687 0.02639 0.11815 1.17452 0.81399 0.75098 0.65566 0.88466 0.75417 0.88944 0.10045 -0.01918 0.11104 0.51701 0.25321 0.51404 0.30184 0.51767 0.25980 0.51771 0.27781 0.51384 0.29493 0.51600 0.27275 0.51430 0.28156 0.51518 0.29741 0.51245 0.28262 0.51444 0.29711 0.50705 0.24329 0.51029 0.27310 0.51346 0.26217 0.51308 0.30510 0.51282 0.29619 0.51303 0.30227 0.51332 0.30272 0.51422 0.29049 0.51419 0.29263 0.51419 0.28895 0.51410 0.28957 0.48835 0.16842 0.51367 0.23530 0.51250 0.21272 0.51093 0.27974 0.51074 0.27663 0.51139 0.27373 0.51089 0.27883 0.51089 0.27935 0.51132 0.27279 0.51178 0.23159 0.51161 0.23420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl O 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 H H H H H H -0.060417 -0.454164 -0.127942 -0.063632 -0.362135 -0.392857 -0.235930 -0.379401 -0.369480 -0.741721 -0.339509 -0.339231 0.399033 -0.356448 -0.357416 -0.412741 -0.363610 -0.696345 -0.695935 -0.210818 -0.218320 -0.115721 0.229784 0.184122 0.222529 0.204479 0.191227 0.211251 0.204141 0.187414 0.204937 0.188445 0.249656 0.216607 0.224372 0.181820 0.190998 0.184698 0.183966 0.195287 0.193186 0.196861 0.196335 0.343234 0.251031 0.274775 0.209324 0.212628 0.214882 0.210284 0.209758 0.215885 0.256634 0.254189 0.00000 -4.02788055e-01 5.22097651e-01 4.58636112e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0238 1.3270 0.1166 1.6801 -142.5073 -156.1694 -141.5116 4.1942 -0.9272 2.8650 4.2222 -9.4400 5.2178 4.1942 -0.9272 2.8650 120.6253 224.6911 -27.2184 3.5153 71.6682 -21.7535 33.1601 60.4057 -15.0841 22.8080 -6218.6631 -8974.2215 -1076.2219 1434.0660 -237.2339 1495.9948 214.8645 -194.2079 172.8967 -2652.1466 -1241.2887 -1607.8187 154.8565 -115.5450 472.7977 0 -1331.9537201 6.494E-9 1.064E-5 3.1390694,-7.0183994,3.8793299,3.1182717,-0.6893771,2.1300699 C01 [X(C19H32Cl1N1O1)] -0.4027881 0.5220977 0.0458636 @ 0.000001938 -0.000014475 -0.000006895 0.000016522 -0.000032006 0.000001106 0.000024169 0.000015001 -0.000026071 -0.000042690 0.000012497 0.000000656 -0.000019447 -0.000011517 0.000000808 -0.000012437 -0.000016018 0.000013683 0.000023057 -0.000002158 -0.000009508 -0.000001079 -0.000006850 0.000004709 0.000030027 -0.000017251 -0.000002002 0.000010529 0.000020962 -0.000015777 -0.000000193 0.000003202 -0.000000245 -0.000012582 0.000010613 -0.000001111 -0.000016285 0.000014120 -0.000014880 -0.000002932 0.000003705 0.000009896 0.000005712 0.000000953 0.000008959 -0.000000166 0.000016570 -0.000007675 -0.000013032 0.000021424 -0.000014176 -0.000007267 -0.000006561 0.000001628 -0.000000951 0.000009074 0.000010906 -0.000001036 -0.000024510 0.000011319 0.000014219 -0.000041968 -0.000007882 0.000005723 0.000016572 -0.000022195 0.000007573 -0.000005401 -0.000005055 0.000003672 0.000006989 0.000002276 -0.000002202 -0.000000791 0.000004786 -0.000011096 0.000012616 0.000005305 0.000000351 -0.000000735 0.000008079 0.000000310 -0.000006246 0.000005495 0.000002712 -0.000001436 -0.000007906 -0.000000640 -0.000003448 0.000006957 0.000004552 0.000003189 -0.000000443 -0.000002353 0.000001543 0.000003548 -0.000012805 -0.000007379 -0.000002094 -0.000007826 -0.000009792 -0.000001489 -0.000004427 0.000003176 0.000002070 -0.000004786 0.000001175 0.000005733 -0.000007125 0.000001450 0.000001908 0.000001367 -0.000000587 0.000007878 0.000001914 0.000004588 0.000008854 0.000000047 0.000001315 0.000003294 0.000000466 0.000000290 0.000003833 0.000007216 0.000001419 0.000006183 0.000005413 0.000000772 0.000004289 0.000001742 0.000016935 -0.000015240 0.000006657 -0.000002842 -0.000005512 0.000003310 -0.000002674 -0.000002319 -0.000005395 0.000001023 0.000008732 -0.000005296 0.000004138 0.000004018 -0.000000821 0.000001987 0.000004179 0.000003321 0.000000467 0.000010753 0.000007163 0.000003599 0.000011768 0.000006632 0.000000029 0.000007507 0.000005321 0.000001029 -0.000011971 -0.000006767 0.000002223 -0.000010667 293.6623999999998 AuxInfo=1/0/N:18,19,10,14,15,11,12,8,9,16,17,20,21,5,6,4,13,22,7,1,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,17.3,18.3/rA:54ClONCCCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;s4;s8;s9;s7;s11;s12;s13;s13;s14;s15;s16;s17;s1s20s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s2;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000222776 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H32ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6623999999998 0 1 AuxInfo=1/0/N:18,19,10,14,15,11,12,8,9,16,17,20,21,5,6,4,13,22,7,1,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,17.3,18.3/rA:54ClONCCCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;s4;s8;s9;s7;s11;s12;s13;s13;s14;s15;s16;s17;s1s20s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s2;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10819.inp" -scrdir="/scratch/" chk=000222776-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 000222776 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 35 16 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 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000074 0.069449 0.023158 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.840195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1957.7877865264 292 668 292 89 89 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 54 54 54 1.00e+00 60 F C19H32ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6623999999998 AuxInfo=1/0/N:18,19,10,14,15,11,12,8,9,16,17,20,21,5,6,4,13,22,7,1,3,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.3,13.3,17.3,18.3/rA:54ClONCCCCCCCCCC3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6;s4;s8;s9;s7;s11;s12;s13;s13;s14;s15;s16;s17;s1s20s21;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s2;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2753175 0.1208420 0.0933610 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= 20100 NPrTT= 98460 LenC2= 16942 LenP2D= 51181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.70D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 271 271 271 271 271 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1331.43417631368 -1331.57306926397 -0.138892950285 -1331.92672729622 -0.353658032254 -1331.92868719156 -0.001959895339 -1331.95243596900 -0.023748777440 -1331.95361524738 -0.001179278381 -1331.95368270004 -0.000067452653 -1331.95369397387 -0.000011273833 -1331.95367869202 0.000015281847 -1331.95368243197 -0.000003739944 -1331.95368122438 0.000001207587 -1331.95368286342 -0.000001639041 -1331.95368287529 -0.000000011873 -1331.95368287555 -0.000000000254 -1331.95368287559 -0.000000000040 -1331.95368287561 -0.000000000025 -1331.95368288 16 1.325935686539e+03 -7.034453749715e+03 2.418776593773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278446 IEndB= 278446 NGot= 402653184 MDV= 402476935 LenX= 402476935 LenY= 402391230 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652348 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= 730000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 3.56D+02 7.99D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 8.23D+01 1.64D+00. 162 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 5.57D-01 1.23D-01. 161 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 4.52D-04 2.83D-03. 73 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 4.63D-08 1.86D-05. 4 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 2.47D-12 1.88D-07. 1 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.49D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 725 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.784 14.502 210.863 -1.601 -18.823 180.414 438.242 27.927 337.663 -0.722 -54.326 326.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8938.400S Mon Dec 4 08:37:49 2017 -100.70298 -18.76285 -13.98022 -9.97008 -9.95315 -9.92713 -9.92375 -9.92359 -9.92248 -9.91929 -9.91832 -9.91246 -9.90909 -9.88775 -9.88663 -9.88635 -9.88408 -9.88390 -9.88225 -9.87877 -9.87699 -9.87662 -9.18200 -7.00770 -6.99408 -6.99373 -0.93022 -0.82971 -0.81108 -0.76467 -0.71991 -0.71764 -0.70090 -0.69246 -0.67513 -0.67334 -0.64729 -0.61251 -0.60590 -0.58034 -0.56562 -0.54938 -0.53567 -0.52659 -0.51139 -0.50912 -0.49225 -0.46848 -0.44932 -0.43193 -0.42584 -0.42241 -0.41222 -0.41137 -0.40165 -0.39284 -0.39048 -0.38471 -0.37843 -0.37107 -0.36723 -0.36098 -0.35453 -0.34842 -0.34690 -0.34299 -0.33358 -0.32604 -0.32468 -0.32116 -0.31658 -0.30882 -0.30525 -0.29879 -0.28980 -0.28772 -0.28522 -0.28199 -0.28083 -0.27857 -0.27348 -0.27241 -0.26916 -0.26803 -0.26550 -0.24184 -0.23188 -0.21437 -0.15424 -0.05333 -0.05239 -0.01541 0.04403 0.07217 0.07560 0.08347 0.08483 0.08955 0.09652 0.09793 0.10057 0.10788 0.11541 0.11837 0.12175 0.12503 0.12824 0.13828 0.14058 0.14357 0.14587 0.14983 0.15121 0.15607 0.15751 0.16043 0.16310 0.16596 0.17134 0.17591 0.17858 0.18079 0.18114 0.18409 0.18916 0.19531 0.19693 0.19832 0.20498 0.21052 0.21544 0.21804 0.22190 0.22334 0.23062 0.23596 0.23676 0.24376 0.24768 0.25576 0.26073 0.26189 0.26817 0.27647 0.27861 0.28145 0.28296 0.29041 0.29221 0.29686 0.30761 0.31276 0.31334 0.32100 0.32815 0.33165 0.33431 0.34428 0.34870 0.35155 0.35439 0.35863 0.36170 0.36644 0.37387 0.37646 0.38399 0.39273 0.39902 0.40347 0.40651 0.41426 0.41637 0.42769 0.43363 0.43499 0.43884 0.45109 0.45920 0.46863 0.46923 0.48219 0.49222 0.49515 0.49652 0.49931 0.50957 0.52534 0.52967 0.54981 0.55202 0.56244 0.57522 0.59602 0.60661 0.61055 0.61921 0.62010 0.63866 0.64302 0.66359 0.69126 0.69524 0.72102 0.73472 0.74648 0.76785 0.78385 0.79911 0.81312 0.84254 0.85588 0.86241 0.88396 0.89889 0.91627 0.91962 0.92716 0.94610 0.95493 0.95975 0.96669 0.97629 0.99306 0.99467 1.00369 1.01174 1.01509 1.01918 1.02982 1.03366 1.05365 1.06436 1.07556 1.08356 1.08580 1.08686 1.09585 1.10695 1.11457 1.11937 1.14156 1.14572 1.15946 1.16370 1.17601 1.17735 1.18954 1.19909 1.20427 1.20586 1.22252 1.24411 1.26065 1.27633 1.29364 1.31746 1.34623 1.38370 1.39479 1.44578 1.47051 1.51124 1.54139 1.60353 1.72266 5.87509 5.90602 5.91083 8.80259 22.29606 22.48950 22.50248 22.51603 22.56049 22.56792 22.58664 22.59637 22.62528 22.63193 22.64822 22.66464 22.66857 22.67467 22.68319 22.69318 22.70025 22.70753 22.77329 31.57847 41.52475 217.70378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl O 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 H H H H H H -0.060374 -0.454122 -0.127755 -0.064056 -0.362318 -0.392865 -0.235958 -0.379007 -0.369508 -0.741657 -0.339470 -0.339106 0.398973 -0.356478 -0.357470 -0.412699 -0.363606 -0.696233 -0.695841 -0.210805 -0.218208 -0.115846 0.229876 0.184124 0.222572 0.204456 0.191268 0.211248 0.204021 0.187314 0.204929 0.188444 0.249668 0.216623 0.224384 0.181785 0.190977 0.184656 0.183924 0.195278 0.193172 0.196869 0.196335 0.343229 0.251028 0.274802 0.209289 0.212596 0.214872 0.210254 0.209732 0.215871 0.256636 0.254176 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 Cl O N C C C C C C C C C C C C C C C C C C C -0.060374 -0.110893 -0.127755 0.165821 0.044379 0.002859 -0.024709 0.012328 0.023865 -0.050981 0.033291 0.029473 0.398973 0.031971 0.035734 -0.161671 -0.088804 -0.059477 -0.059984 0.045831 0.035968 -0.115846 0.00000 -6.54832397e-01 3.93841015e-02 -8.41439384e-02 2.86783584e+02 1.45016675e+01 2.10863122e+02 -1.60082628e+00 -1.88232815e+01 1.80413599e+02 -6.6447 0.0014 0.0017 0.0018 5.5576 7.9457 17.0862 18.6321 24.3364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9083 18.5164 24.0177 30.2283 40.6470 44.9499 50.4452 64.7897 83.4441 96.8502 110.8322 122.3840 130.4089 134.8128 145.4227 165.4534 178.1704 210.6697 226.0620 232.3835 236.0301 248.5783 254.7638 265.0719 274.6186 307.3714 319.9380 330.8300 336.0222 352.7855 397.8040 412.4111 416.3053 429.3067 460.6540 499.7959 527.4475 563.0597 611.3036 622.6259 683.8486 724.6312 725.2343 728.2683 751.2679 757.0695 767.9137 799.1920 829.6715 838.9356 840.7297 843.5288 871.7240 891.6282 899.6864 946.5408 954.8315 960.9418 964.5359 971.1014 983.3591 1001.1530 1008.2975 1018.2399 1035.6433 1050.1182 1061.1193 1070.5648 1073.7247 1075.1581 1081.8905 1097.2154 1107.6882 1116.2906 1116.7136 1138.1717 1171.5520 1180.9284 1187.5748 1189.9945 1213.5398 1222.0199 1238.6345 1246.0123 1250.3985 1268.7132 1275.8570 1279.4556 1281.3704 1285.3904 1295.7897 1299.5234 1303.4660 1313.5552 1315.5588 1323.6367 1351.6568 1352.5926 1356.0108 1365.5314 1369.0678 1372.2596 1384.0184 1385.8908 1390.2168 1391.0628 1405.1767 1462.0705 1462.9364 1464.9030 1465.4474 1469.5801 1472.7138 1473.7807 1475.0791 1476.4092 1478.0492 1480.9459 1483.5231 1487.5799 1489.0703 1491.8670 1584.6173 1596.4718 2857.6070 2866.7657 2951.7775 2952.3376 2965.0444 2965.5795 2971.1956 2972.0359 2972.1374 2974.5226 2975.0815 2987.8661 2991.4699 2991.6847 3004.1126 3014.8077 3016.5385 3026.1365 3033.8151 3045.2645 3053.9206 3068.2817 3068.6179 3070.7449 3070.8851 3079.4195 3096.7443 3135.1914 3149.6467 3167.4957 3171.5489 3558.9668 5.8051 5.0342 3.7323 1.9105 2.4627 1.8281 3.7498 3.6300 3.3019 3.1141 2.8247 2.8307 1.9045 3.1247 2.5221 6.5410 3.4377 3.2657 1.1475 1.1246 2.6154 2.0803 2.9616 1.4842 3.2689 3.8116 2.0665 3.7144 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