Gaussian 09 GINC-KIMIK2063 CBGUSER 000290007 EM64L-G09RevD.01 12-Apr-2018 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 397.1495999999997 0 1 AuxInfo=1/0/N:27,28,21,23,22,24,15,17,16,18,25,26,19,20,14,10,11,12,9,13,8,1,2,6,7,5,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,27.1,28.1/rA:51ClClO1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s5s8;s5;s8;s8;s4s5s6;s7s10;s11;s12;s11;s12;s7;s7;s15;s16;s17;s18;s1s19;s2s20;s21s23;s22s24;s6;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30861.inp" -scrdir="/scratch/" chk=000290007.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 000290007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 25 26 9 13 9 10 13 8 13 29 14 19 20 9 11 12 14 30 31 15 17 16 18 32 33 21 34 22 35 23 36 24 37 25 38 39 26 40 41 27 42 28 43 27 44 28 45 46 47 48 49 50 51 1.7937 1.7943 1.2024 1.2074 1.4205 1.4825 1.4425 1.4981 1.4115 1.0142 1.4951 1.4971 1.4967 1.572 1.5213 1.5199 1.5445 1.1139 1.1159 1.4056 1.3994 1.4049 1.4 1.1111 1.1141 1.3953 1.0927 1.396 1.0906 1.3995 1.0902 1.3991 1.091 1.5304 1.1122 1.1153 1.5306 1.1139 1.1124 1.3998 1.0893 1.3994 1.0895 1.397 1.0892 1.3973 1.0899 1.1064 1.1051 1.1064 1.1054 1.089 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 13 14 14 19 6 6 6 9 9 11 3 3 5 5 5 5 14 14 30 8 8 15 8 8 16 4 4 5 7 7 7 10 10 32 11 11 21 12 12 22 11 11 23 12 12 24 7 7 7 25 25 38 7 7 7 26 26 40 15 15 27 16 16 28 17 17 27 18 18 28 1 1 1 19 19 46 2 2 2 20 20 48 21 21 23 22 22 24 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 10 13 13 13 29 29 19 20 20 9 11 12 11 12 12 5 8 8 14 30 31 30 31 31 15 17 17 16 18 18 5 6 6 10 32 33 32 33 33 21 34 34 22 35 35 23 36 36 24 37 37 25 38 39 38 39 39 26 40 41 40 41 41 27 42 42 28 43 43 27 44 44 28 45 45 19 46 47 46 47 47 20 48 49 48 49 49 23 50 50 24 51 51 124.7415 112.3711 122.8713 112.5249 120.0484 121.9778 112.0753 112.1778 112.2122 101.9729 112.5825 109.4279 107.8911 113.371 111.2994 124.8404 128.7668 106.3927 110.1953 109.0657 108.7125 110.7393 110.6696 107.3836 117.818 122.3501 119.8319 118.2733 121.9999 119.7207 126.4578 127.0808 106.452 106.5644 110.7912 113.4887 109.7331 110.1552 106.1197 120.0389 119.8595 120.0966 120.1062 120.0406 119.8459 119.8458 120.8457 119.3058 119.9299 121.0076 119.0557 107.0948 113.555 110.343 110.6934 109.583 105.5658 107.0914 110.3383 113.5461 109.5172 110.64 105.6984 120.1094 119.8435 120.0468 120.1072 119.8957 119.9966 120.3184 119.648 120.0332 120.3066 119.6493 120.044 108.0697 108.059 107.8331 111.8731 112.6569 108.1779 108.007 108.0816 107.8871 111.9279 112.6965 108.0711 119.8527 120.0137 120.1331 119.8261 120.0485 120.1248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 9 9 9 13 13 13 9 9 10 10 13 13 13 29 29 29 8 8 29 29 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 6 6 11 11 12 12 6 6 9 9 12 12 6 6 9 9 11 11 5 5 5 30 30 30 31 31 31 8 8 17 17 8 8 15 15 8 8 18 18 8 8 16 16 11 11 34 34 12 12 35 35 11 11 36 36 12 12 37 37 7 7 7 38 38 38 39 39 39 7 7 7 40 40 40 41 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 45 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 10 10 10 10 10 10 13 13 13 13 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 3 8 3 8 14 30 31 14 30 31 4 6 4 6 9 11 12 9 11 12 4 5 4 5 10 32 33 10 32 33 25 38 39 25 38 39 26 40 41 26 40 41 3 5 3 5 3 5 15 17 15 17 15 17 16 18 16 18 16 18 7 32 33 7 32 33 7 32 33 21 34 21 34 23 36 23 36 22 35 22 35 24 37 24 37 27 42 27 42 28 43 28 43 27 44 27 44 28 45 28 45 1 46 47 1 46 47 1 46 47 2 48 49 2 48 49 2 48 49 23 50 23 50 24 51 24 51 21 50 21 50 22 51 22 51 3.7992 -176.3109 -177.6246 2.2653 -113.8831 124.3585 7.5623 67.6846 -54.0739 -170.87 176.1836 -4.8696 -5.2094 173.7374 -4.1679 -119.5286 116.1491 -158.6237 86.0156 -38.3067 -175.4372 5.6246 -21.5428 159.519 90.5043 -150.173 -30.9099 -142.2051 -22.8824 96.3807 -144.6642 92.8304 -25.4539 88.0637 -34.4418 -152.726 87.2594 -153.6142 -35.1703 -145.5233 -26.3969 92.0471 -179.0526 1.0634 -60.3045 119.8114 63.4281 -116.456 178.0758 -1.8483 66.3383 -113.5858 -58.6394 121.4365 71.129 -107.9724 -175.7888 5.1099 -53.94 126.9587 -179.7294 60.2622 -56.2167 -58.9691 -178.9775 64.5436 59.9974 -60.011 -176.4899 179.548 -1.2671 -0.5259 178.659 -179.4776 1.1252 0.5997 -178.7975 -178.494 2.4941 0.6285 -178.3835 178.6007 -2.36 -0.4879 178.5513 0.0738 179.8738 -179.1092 0.6908 -0.2583 -179.9787 178.7555 -0.9648 -0.2242 -179.9837 179.1823 -0.5771 -0.0217 179.8349 -179.0796 0.7769 179.91 61.0707 -61.0604 -55.8193 -174.6585 63.2104 60.2108 -58.6285 179.2405 179.8604 61.0009 -61.0602 60.2055 -58.654 179.2848 -55.9157 -174.7753 63.1636 0.3031 -179.9595 -179.4965 0.241 -0.2526 -179.9805 179.4675 -0.2604 -0.2283 -179.9654 179.5302 -0.2069 0.3934 -179.8789 -179.4626 0.2651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 123911 LenC2= 19637 LenP2D= 58957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.32D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00165 0.00280 0.00333 0.00373 0.00401 0.00461 0.00497 0.00505 0.00548 0.00774 0.00957 0.01154 0.01281 0.01439 0.01558 0.02041 0.02061 0.02087 0.02088 0.02097 0.02099 0.02104 0.02106 0.02109 0.02110 0.02115 0.02117 0.02118 0.02122 0.02128 0.02130 0.02880 0.04154 0.04209 0.04267 0.04369 0.04674 0.05142 0.05357 0.05394 0.05434 0.05461 0.05528 0.05609 0.05723 0.05792 0.07106 0.08856 0.09015 0.09129 0.09212 0.09345 0.12457 0.12571 0.12656 0.12924 0.13198 0.15473 0.15773 0.15978 0.15990 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16020 0.16094 0.16307 0.19306 0.19892 0.21106 0.21603 0.22000 0.22001 0.22005 0.22007 0.22116 0.22203 0.22260 0.22347 0.22530 0.23310 0.23481 0.23770 0.24281 0.24900 0.25004 0.25125 0.25595 0.25825 0.26093 0.26596 0.28302 0.29373 0.29600 0.30334 0.30620 0.31197 0.32064 0.32087 0.32186 0.32204 0.32263 0.32409 0.32524 0.32611 0.32899 0.32969 0.33000 0.33078 0.33109 0.33209 0.34244 0.34502 0.34720 0.34740 0.34795 0.34833 0.34872 0.34890 0.34898 0.34922 0.34985 0.35179 0.37544 0.40228 0.41556 0.41582 0.41756 0.41786 0.42558 0.45217 0.45333 0.45415 0.45682 0.45882 0.45889 0.45941 0.46187 0.49335 0.93259 1.01598 RFO step: Lambda=-8.98630063D-08. 1 2 3 0.00185110 0.00000276 0.00000000 0.00000272 0.00000227 0.00000227 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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-0.00005 -0.00016 -0.00024 0.00003 -0.00005 0.00005 0.00003 0.00010 0.00008 0.00003 -0.00003 0.00004 -0.00002 -0.00002 -0.00007 0.00011 0.00006 -0.00001 -0.00003 0.00007 0.00005 -0.00112 -0.00116 -0.00117 -0.00116 -0.00120 -0.00121 -0.00122 -0.00125 -0.00126 -0.00135 -0.00147 -0.00141 -0.00161 -0.00172 -0.00167 -0.00167 -0.00178 -0.00173 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00005 0.00002 -0.00003 0.00001 0.00002 0.00006 0.00000 0.00004 0.00002 0.00006 3.58530 3.58443 2.37274 2.37026 2.63590 2.77279 2.71737 2.80346 2.61538 1.92478 2.77794 2.78352 2.78389 2.96227 2.92171 2.91647 2.93434 2.08646 2.08616 2.67979 2.67339 2.68164 2.67500 2.08874 2.10225 2.66547 2.06943 2.66596 2.07270 2.67214 2.06934 2.67082 2.06879 2.90604 2.09826 2.08898 2.90613 2.08792 2.10091 2.67431 2.07024 2.67313 2.07024 2.66953 2.07053 2.66956 2.07026 2.07841 2.08005 2.07844 2.08034 2.07048 2.07015 2.16979 1.96268 2.15025 1.99536 2.15034 2.12357 2.05580 2.04845 2.05902 1.75320 1.96364 1.92113 1.87909 1.97230 1.96434 2.19574 2.22018 1.86710 1.95304 1.87140 1.89569 1.92881 1.90476 1.90936 2.07781 2.11987 2.08457 2.06637 2.13680 2.07796 2.18466 2.25472 1.84380 1.95110 1.89605 1.95004 1.88837 1.89928 1.87655 2.09794 2.08775 2.09745 2.10483 2.08839 2.08979 2.09895 2.09019 2.09404 2.10017 2.09975 2.08297 1.92105 1.95376 1.91046 1.90739 1.90358 1.86631 1.92260 1.90612 1.95736 1.90270 1.90651 1.86712 2.09948 2.08885 2.09486 2.09597 2.09106 2.09612 2.09800 2.08892 2.09626 2.10078 2.08847 2.09392 1.91465 1.85288 1.83874 1.95606 1.96304 1.93140 1.90963 1.85214 1.84075 1.95549 1.96680 1.93170 2.08732 2.09786 2.09799 2.08655 2.09829 2.09830 0.02161 -3.10137 -3.08807 0.07213 -1.40045 2.76506 0.70345 1.70589 -0.41178 -2.47339 3.08078 -0.05983 -0.02932 3.11325 0.01911 -1.97462 2.10256 -2.94641 1.34305 -0.86296 -3.11934 0.02121 -0.15083 2.98973 1.42268 -2.77796 -0.71064 -2.23489 -0.15234 1.91497 -2.13073 2.02747 -0.03869 1.52999 -0.59499 -2.66116 1.41498 -2.77901 -0.71243 -2.24356 -0.15435 1.91222 3.10722 -0.05333 -1.11896 2.00368 1.06128 -2.09926 -3.03676 0.15167 1.33080 -1.76395 -0.85420 2.33424 1.35730 -1.71482 -2.98152 0.22956 -0.84832 2.36275 3.07247 0.98540 -1.04857 -1.12652 3.06959 1.03563 0.97386 -1.11321 3.13600 -3.10634 0.02496 -0.01062 3.12068 3.11125 -0.02593 0.01667 -3.12051 -3.05987 0.10172 0.01464 -3.10696 3.06397 -0.10367 -0.00770 3.10784 -0.00164 3.13766 -3.13288 0.00642 -0.00935 3.14035 3.11223 -0.02126 -0.01050 3.13522 3.12667 -0.01080 -0.00453 3.13247 -3.12032 0.01668 -3.11566 1.11393 -1.07535 -0.96333 -3.01693 1.07698 1.07132 -0.98228 3.11163 -3.11589 1.11818 -1.07403 1.07602 -0.97309 3.11787 -0.95862 -3.00773 1.08324 0.00789 -3.13819 -3.13140 0.00571 -0.00300 -3.13593 3.13046 -0.00247 -0.00184 -3.13895 3.13561 -0.00150 0.00992 -3.14034 -3.12707 0.00586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.009731 0.001851 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.169543e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 25 26 9 13 9 10 13 8 13 29 14 19 20 9 11 12 14 30 31 15 17 16 18 32 33 21 34 22 35 23 36 24 37 25 38 39 26 40 41 27 42 28 43 27 44 28 45 46 47 48 49 50 51 1.8973 1.8968 1.2557 1.2543 1.3949 1.4673 1.438 1.4836 1.384 1.0186 1.4701 1.4731 1.4733 1.5674 1.5461 1.5433 1.5528 1.1041 1.1039 1.4181 1.4147 1.4191 1.4155 1.1053 1.1125 1.4105 1.0951 1.4108 1.0968 1.414 1.095 1.4133 1.0948 1.5378 1.1104 1.1054 1.5378 1.1049 1.1118 1.4152 1.0955 1.4146 1.0955 1.4126 1.0957 1.4127 1.0955 1.0998 1.1007 1.0999 1.1009 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 8 8 13 14 14 19 6 6 6 9 9 11 3 3 5 5 5 5 14 14 30 8 8 15 8 8 16 4 4 5 7 7 7 10 10 32 11 11 21 12 12 22 11 11 23 12 12 24 7 7 7 25 25 38 7 7 7 26 26 40 15 15 27 16 16 28 17 17 27 18 18 28 1 1 1 19 19 46 2 2 2 20 20 48 21 21 23 22 22 24 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 10 13 13 13 29 29 19 20 20 9 11 12 11 12 12 5 8 8 14 30 31 30 31 31 15 17 17 16 18 18 5 6 6 10 32 33 32 33 33 21 34 34 22 35 35 23 36 36 24 37 37 25 38 39 38 39 39 26 40 41 40 41 41 27 42 42 28 43 43 27 44 44 28 45 45 19 46 47 46 47 47 20 48 49 48 49 49 23 50 50 24 51 51 124.3193 112.4524 123.2015 114.3209 123.206 121.669 117.7684 117.3419 117.943 100.453 112.5074 110.0707 107.667 113.0121 112.5403 125.7996 127.2108 106.9804 111.8994 107.2141 108.6223 110.5157 109.1373 109.3968 119.0445 121.4631 119.4396 118.3899 122.4312 119.062 125.1739 129.1833 105.6428 111.7751 108.6412 111.7472 108.1967 108.8182 107.5104 120.2014 119.62 120.176 120.5961 119.6562 119.7378 120.2597 119.7582 119.9816 120.3282 120.3083 119.3469 110.0387 111.9576 109.4647 109.289 109.0808 106.9264 110.1413 109.2068 112.1667 109.02 109.2428 106.9704 120.291 119.6832 120.0257 120.0896 119.8104 120.0984 120.2065 119.6869 120.1062 120.3661 119.6604 119.9729 109.7041 106.1578 105.3556 112.0769 112.468 110.6622 109.4123 106.1095 105.472 112.0535 112.687 110.6748 119.5954 120.1988 120.2052 119.5521 120.2231 120.223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 13 13 9 9 9 13 13 13 9 9 10 10 13 13 13 29 29 29 8 8 29 29 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 6 6 11 11 12 12 6 6 9 9 12 12 6 6 9 9 11 11 5 5 5 30 30 30 31 31 31 8 8 17 17 8 8 15 15 8 8 18 18 8 8 16 16 11 11 34 34 12 12 35 35 11 11 36 36 12 12 37 37 7 7 7 38 38 38 39 39 39 7 7 7 40 40 40 41 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 45 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 9 10 10 10 10 10 10 13 13 13 13 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 3 8 3 8 14 30 31 14 30 31 4 6 4 6 9 11 12 9 11 12 4 5 4 5 10 32 33 10 32 33 25 38 39 25 38 39 26 40 41 26 40 41 3 5 3 5 3 5 15 17 15 17 15 17 16 18 16 18 16 18 7 32 33 7 32 33 7 32 33 21 34 21 34 23 36 23 36 22 35 22 35 24 37 24 37 27 42 27 42 28 43 28 43 27 44 27 44 28 45 28 45 1 46 47 1 46 47 1 46 47 2 48 49 2 48 49 2 48 49 23 50 23 50 24 51 24 51 21 50 21 50 22 51 22 1.2466 -177.7096 -176.9175 4.1263 -80.0819 158.5874 40.4692 97.8903 -23.4404 -141.5586 176.5212 -3.4339 -1.6667 178.3782 1.0747 -113.1614 120.4568 -168.793 76.9709 -49.4108 -178.72 1.2327 -8.6793 171.2733 81.4308 -159.2518 -40.799 -128.2917 -8.9742 109.4785 -122.2394 116.0136 -2.3739 87.6634 -34.0836 -152.471 81.0737 -159.2329 -40.8292 -128.7015 -9.0081 109.3956 178.0227 -3.0403 -64.1186 114.8183 60.7968 -120.2662 -174.0337 8.624 76.206 -101.1363 -48.9918 133.6659 77.7575 -98.273 -170.8324 13.1371 -48.6057 135.3638 176.0727 56.493 -60.0344 -64.5223 175.8981 59.3707 55.8218 -63.7579 179.7147 -177.9999 1.4133 -0.603 178.8103 178.2823 -1.4573 0.9504 -178.7893 -175.3259 5.8204 0.8413 -178.0125 175.5618 -5.9263 -0.443 178.0689 -0.0965 179.7727 -179.5065 0.3628 -0.5376 179.9304 178.3153 -1.2167 -0.6005 179.6387 179.1385 -0.6223 -0.2586 179.4791 -178.7847 0.9529 -178.4497 63.8897 -61.546 -55.1282 -172.7888 61.7755 61.4521 -56.2086 178.3558 -178.4498 64.1513 -61.4566 61.7436 -55.6554 178.7368 -54.8292 -172.2282 62.1639 0.4512 -179.8036 -179.4176 0.3276 -0.1714 -179.6729 179.3592 -0.1422 -0.1037 -179.8489 179.6561 -0.0891 0.5681 -179.9305 -179.1688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 397.1495999999997 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -4.5101 1.2811 -0.6485 4.7331 -183.8557 -180.0732 -186.2242 3.5772 5.5890 -10.4599 -0.4714 3.3112 -2.8398 3.5772 5.5890 -10.4599 -517.6225 17.9378 -22.2634 -233.5361 9.9941 -22.7232 -151.6686 -10.3096 -20.1244 -34.8160 -17746.3861 -4543.0026 -1907.8180 516.0542 -223.7458 195.3479 -235.4330 -249.2553 -217.1048 -3888.3691 -3034.1627 -1158.7178 -443.5114 -86.2459 50.9447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1495999999997 AuxInfo=1/0/N:27,28,21,23,22,24,15,17,16,18,25,26,19,20,14,10,11,12,9,13,8,1,2,6,7,5,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,27.1,28.1/rA:51ClClO1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s5s8;s5;s8;s8;s4s5s6;s7s10;s11;s12;s11;s12;s7;s7;s15;s16;s17;s18;s1s19;s2s20;s21s23;s22s24;s6;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1923291 0.0714542 0.0660149 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= 311 311 311 311 311 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 24753 NPrTT= 123911 LenC2= 19733 LenP2D= 59281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.61D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 308 308 308 308 309 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2046.73269263209 -2046.53990453549 0.192788096600 -2047.04467619667 -0.504771661177 -2047.09642261373 -0.051746417061 -2047.20927330608 -0.112850692344 -2047.21560177264 -0.006328466568 -2047.21621706776 -0.000615295114 -2047.21635371722 -0.000136649465 -2047.21636853485 -0.000014817624 -2047.21671273880 -0.000344203954 -2047.21672061598 -0.000007877177 -2047.21671591787 0.000004698105 -2047.21672167714 -0.000005759263 -2047.21672184699 -0.000000169850 -2047.21672185211 -0.000000005128 -2047.21672185240 -0.000000000285 -2047.21672185245 -0.000000000051 -2047.21672185249 -0.000000000039 -2047.21672185 18 2.040024292361e+03 -1.043713229181e+04 3.536786863909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 402653184 MDV= 402413483 LenX= 402413483 LenY= 402296078 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. -1.77440016e+00 5.04034983e-01 -2.55142954e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020736149 -0.026258525 -0.018001725 0.017905890 0.031762526 0.010484931 0.002633749 0.018835904 0.073607302 0.043883025 -0.018174371 -0.051899026 -0.009344553 -0.003298286 0.001161608 0.012814016 0.003586247 0.021218906 0.004443886 0.011906802 -0.021287131 0.010034401 -0.008015678 -0.009476875 0.007011216 -0.020078755 -0.079950808 -0.009142872 0.000649834 -0.001448829 0.002520718 0.002920495 -0.000560067 0.003631209 -0.003222908 0.004542540 -0.050607308 0.015898844 0.048669508 0.000238517 -0.003299541 0.006917475 0.001635262 0.007713817 0.004738586 -0.003171792 -0.004830740 -0.002722006 0.002941480 -0.003697024 -0.008084180 0.007620782 0.002054791 0.004008747 -0.007963083 -0.001734718 0.006704064 -0.000075833 -0.010097716 0.003584440 -0.003166946 0.002669796 0.008817855 -0.008476065 -0.000187297 -0.006203820 -0.003030526 -0.008364114 -0.004314849 0.004877525 0.008427159 0.003335494 -0.012380800 0.014582729 0.017116169 -0.013615966 -0.021764214 -0.001035384 -0.007631193 -0.006732828 0.004889008 -0.004242468 0.010312870 -0.001526821 0.000546530 -0.000658964 -0.006142218 -0.001145324 0.005189826 -0.000674395 -0.002100512 0.001570979 -0.008573235 0.001986530 -0.003815038 0.002491585 0.002411399 -0.001608593 0.002573922 0.000204460 0.001519405 0.000055658 -0.002264569 -0.003624103 -0.000520431 0.002795935 0.001253028 -0.002306489 0.001467926 -0.001064344 0.001302049 0.000817721 0.001680845 0.001558573 0.002709877 0.003188849 0.005519540 -0.005556562 -0.000973556 0.002242759 -0.002206542 -0.000336315 0.000028603 -0.001609070 0.001013006 0.003780264 -0.003532723 0.000331490 -0.002120016 -0.001404868 -0.003778612 -0.001992369 0.001536282 0.003346636 0.001311751 -0.000046517 0.003285868 -0.003829754 -0.001787881 0.000401818 -0.002194407 0.000018099 0.001157705 -0.004965758 0.002090327 -0.000613940 -0.002258317 -0.003190374 -0.002886659 0.001914158 -0.001818561 0.003855568 -0.000486584 0.079950808 0.014106013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2047.23994228434 -2047.24009835839 -0.000156074047 -2047.24009700432 0.000001354063 -2047.24042848410 -0.000331479774 -2047.24043445332 -0.000005969224 -2047.24042998909 0.000004464233 -2047.24043626733 -0.000006278240 -2047.24043647036 -0.000000203033 -2047.24043647203 -0.000000001669 -2047.24043647242 -0.000000000390 -2047.24043647256 -0.000000000140 -2047.24043647253 0.000000000025 -2047.24043647 12 2.039058169792e+03 -1.041906203001e+04 3.528213000506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 402653184 MDV= 402413483 LenX= 402413483 LenY= 402296078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.479907 22.492267 22.507860 22.539700 22.544427 22.549547 22.571865 22.580439 22.614643 22.623057 22.638412 22.656511 22.667624 22.680967 22.736664 22.765106 22.770994 31.471255 31.500443 31.529171 41.528028 41.563801 217.519972 217.554888 137.017165 137.017165 29.116714 29.117549 22.043610 22.044129 22.049508 15.958358 15.954931 15.956476 15.957706 15.957690 15.957417 15.958540 15.958520 15.958319 15.954525 15.954163 15.954335 15.955187 15.954437 15.955776 15.955798 15.954565 15.955548 15.956088 15.955665 15.954269 21.398406 21.398397 20.480053 20.480041 20.497357 20.497345 20.497686 20.497683 2.201419 2.621913 2.301932 1.772521 1.940386 1.553358 1.499202 2.253097 2.429090 1.664399 1.675754 1.604077 1.628473 2.144459 1.626790 1.819443 1.863792 1.820420 1.771607 1.697648 1.445333 1.460302 1.502708 1.538278 1.417070 1.470543 1.207950 1.108630 1.375397 1.138825 1.230596 1.403493 1.270970 1.400435 1.243394 1.216233 1.413443 1.465974 1.326427 1.526165 1.350375 1.485416 1.411882 1.537357 1.314563 1.732971 2.027012 1.399765 1.606316 1.619213 1.597458 1.493145 1.165621 1.116088 1.324076 1.327596 1.392053 1.447805 1.387715 1.449382 1.395216 2.146632 2.204553 1.804252 2.324841 2.195556 2.074920 2.257572 1.184715 1.365544 1.771006 1.641818 1.887862 1.805723 2.061433 1.466045 1.370388 1.651280 1.447461 2.478304 2.527854 2.333076 1.556957 1.237051 1.269166 1.533615 1.297988 1.094820 1.194882 1.545354 1.315023 1.317809 1.619666 1.604649 1.564101 1.519637 1.184260 1.275267 1.478622 1.242598 1.340711 1.347909 1.224018 1.400897 1.234404 1.359619 1.283671 1.207265 1.692836 1.899171 1.504866 1.640683 1.499763 1.713744 1.439417 1.513463 1.198719 1.442656 1.633051 1.112123 1.397821 1.598106 1.512747 1.462882 1.304423 1.492405 1.469991 1.489169 1.305623 1.480720 1.265037 1.368477 1.507595 1.770575 1.568507 1.359097 1.671227 1.519623 1.553895 1.541865 1.513109 1.630204 1.931259 1.709487 2.004297 1.905684 1.732019 1.718794 1.765773 1.542185 2.086993 1.801702 1.845416 1.713477 2.173668 1.937402 1.923887 1.611969 2.232547 2.172827 1.968537 2.607919 2.161649 2.199229 1.976661 1.905783 2.004114 2.111387 2.045850 1.906156 2.292672 2.112926 2.133319 2.293919 2.277794 2.233416 2.128992 2.179847 2.945523 2.241426 2.035302 2.099656 2.062072 1.862010 2.257421 2.276384 2.171383 2.323537 2.767896 2.721421 2.306901 2.676957 2.366828 2.468339 2.605283 2.398846 2.182949 1.917053 2.349822 2.558055 2.709142 2.846032 2.980160 3.040233 3.076671 3.203703 2.638819 2.607966 2.585325 2.617767 2.509468 2.731287 2.663459 2.613731 2.713227 2.669500 2.718122 2.993083 2.747160 2.845719 2.772837 2.788197 2.838595 2.888437 2.897222 2.893260 2.870734 2.855250 2.858028 2.933316 2.870709 2.895395 3.007376 3.056124 2.953868 3.033536 3.062781 3.054053 2.962104 2.828939 2.934837 2.808104 2.743212 2.725441 2.817883 2.708839 2.696262 2.674721 2.649831 2.694964 2.790340 2.653434 2.660965 2.892424 2.696697 2.856132 2.776944 2.930109 3.042969 2.917385 2.819523 2.834030 3.583310 3.462663 3.668206 3.083437 3.610274 3.516117 5.132362 5.239855 16.521790 16.523729 16.530913 16.527523 16.558339 16.563565 34.753252 34.770356 57.407958 57.406060 57.396629 57.407184 57.402618 57.408045 57.408535 57.407568 57.407841 57.406526 57.401425 57.380422 57.384205 57.387725 57.397719 57.400156 57.396700 57.399306 57.401749 57.380656 57.383211 80.071652 80.071741 80.075220 105.845030 105.840535 561.691822 561.730192 2.039058169792D+03 PT15358.600S 2018-04-12T21:56:00.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22407 0.97363 1.01224 1.07981 0.92204 1.79847 1.79425 1.79596 0.22780 0.22813 0.22795 0.86750 0.81403 0.83634 0.87238 0.78634 0.81784 0.74381 1.22407 0.97363 1.01225 1.07954 0.92245 1.79697 1.78938 1.80234 0.22790 0.22839 0.22761 0.84880 0.75366 0.91524 0.83631 0.67376 0.96923 1.13242 0.85921 0.97164 0.84211 1.29377 1.04477 1.07871 0.40774 0.34826 0.19142 1.13242 0.85925 0.97146 0.82737 1.21374 1.06047 1.14633 0.34178 0.36240 0.28498 1.15924 0.83097 0.82438 0.71885 0.97586 1.12401 0.97272 0.11983 0.40646 0.09748 1.15918 0.83106 0.81618 0.77532 0.96099 1.18286 0.95724 0.16301 0.45793 0.15196 1.15946 0.83083 0.83080 0.78327 0.89744 0.95254 1.14081 0.05553 0.12074 0.34542 1.17432 0.81357 0.71915 0.71590 0.89868 0.90093 0.78467 0.05238 0.07395 -0.02287 1.17448 0.81386 0.78526 0.28051 0.87667 0.75318 0.87459 0.10469 0.14323 0.07690 1.17436 0.81416 0.73656 0.65005 0.74578 0.93112 0.94478 0.04069 0.15726 0.16478 1.17435 0.81381 0.75199 0.39770 0.82753 0.88265 0.89765 0.03304 -0.10183 -0.12984 1.17435 0.81383 0.75325 0.38241 0.88735 0.89262 0.82646 -0.15162 -0.19128 0.12846 1.17444 0.81434 0.79133 0.12484 0.86560 0.79242 0.86017 0.12398 0.14265 0.13129 1.17435 0.81418 0.73351 0.65143 0.78749 0.90756 0.93128 0.02066 0.17351 0.21965 1.17434 0.81397 0.75275 0.54760 0.83495 0.90850 0.88893 0.11714 0.19839 0.10957 1.17433 0.81398 0.75077 0.54241 0.88138 0.94411 0.81140 0.12145 0.13963 0.22400 1.17435 0.81400 0.75014 0.54912 0.84157 0.87956 0.91244 0.15712 0.10349 0.25194 1.17434 0.81397 0.75155 0.56272 0.89799 0.92063 0.81618 0.22790 0.02904 0.21370 1.17437 0.81420 0.73496 0.62707 0.90006 0.85558 0.86652 0.12978 0.10572 0.12992 1.17438 0.81420 0.73578 0.62146 0.90035 0.83904 0.88166 0.18020 0.11022 0.08291 1.17438 0.81409 0.75536 0.52276 0.83477 0.88090 0.90765 0.14516 0.03154 0.17484 1.17438 0.81409 0.75537 0.52317 0.89620 0.92048 0.80590 0.17634 -0.04071 0.21071 1.17438 0.81410 0.75494 0.51717 0.83382 0.89743 0.89107 0.13400 0.17695 0.03098 1.17438 0.81408 0.75538 0.52295 0.88098 0.93842 0.80209 0.05811 0.11077 0.18182 1.17440 0.81407 0.73527 0.76687 0.89833 0.84349 0.87907 0.21032 0.16285 0.13620 1.17441 0.81407 0.73557 0.76517 0.90484 0.80040 0.91526 0.22177 0.13954 0.14668 1.17439 0.81413 0.75586 0.52956 0.84258 0.88741 0.88971 0.19437 0.09919 0.05901 1.17439 0.81412 0.75609 0.53036 0.87933 0.94038 0.79992 0.07169 0.10995 0.16696 0.49091 0.17729 0.50859 0.25074 0.50192 0.24167 0.51393 0.26051 0.50995 0.21872 0.51422 0.22272 0.51832 0.22588 0.51615 0.21700 0.51726 0.22944 0.51150 0.25217 0.50936 0.23973 0.51115 0.25191 0.51166 0.25381 0.51863 0.24890 0.51848 0.24757 0.51906 0.24878 0.51820 0.24704 0.50746 0.21834 0.51096 0.22537 0.50726 0.21795 0.51060 0.21982 0.51887 0.24694 0.51827 0.24438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl Cl O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.022587 -0.025343 -0.170066 -0.200193 -0.229795 -0.455726 -0.116837 -0.110691 0.116630 -0.359539 0.452946 0.484162 0.178949 -0.413607 -0.346142 -0.403468 -0.433739 -0.408023 -0.338189 -0.340187 -0.241449 -0.235935 -0.224838 -0.238985 -0.620853 -0.617704 -0.246210 -0.243184 0.331800 0.240667 0.256404 0.225562 0.271331 0.263058 0.255800 0.266843 0.253295 0.236328 0.250915 0.236941 0.234534 0.232468 0.233951 0.232159 0.234755 0.274201 0.263667 0.274796 0.269580 0.234196 0.237354 0.00000 -14.05039 -14.01714 -10.05192 -10.03273 -9.99526 -9.95691 -9.95554 -9.95325 -9.94711 -9.94639 -9.94616 -9.93992 -9.93449 -9.92366 -9.92332 -9.92308 -9.92292 -9.92252 -9.91895 -9.91846 -9.91784 -9.91700 -9.91563 -9.16307 -9.16293 -6.98866 -6.98852 -6.97535 -6.97521 -6.97511 -6.97496 -1.00319 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6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22404 0.97392 1.01247 1.08013 0.92903 1.79457 1.79859 1.79426 0.22845 0.22820 0.22845 0.81389 0.86422 0.81011 0.82308 0.91383 0.81140 0.74383 1.22405 0.97391 1.01247 1.07995 0.92929 1.79977 1.79259 1.79508 0.22806 0.22860 0.22845 0.87998 0.78871 0.81957 0.92087 0.77949 0.85046 1.13252 0.85913 0.97470 0.86471 1.28546 1.05012 1.04002 0.41944 0.35230 0.23357 1.13252 0.85918 0.97601 0.84630 1.21709 1.05731 1.10621 0.37837 0.35915 0.30045 1.15921 0.83097 0.82545 0.70842 0.98632 1.10567 0.99821 0.10757 0.35603 0.11162 1.15911 0.83111 0.81253 0.76411 0.97686 1.15898 0.98724 0.16887 0.41617 0.17840 1.15916 0.83126 0.80766 0.70020 0.91357 1.10052 1.05473 0.04761 0.27652 0.21374 1.17435 0.81359 0.71878 0.71866 0.90179 0.88397 0.78506 0.02484 0.06618 -0.03509 1.17451 0.81390 0.78162 0.32068 0.87920 0.76285 0.84513 0.08894 0.14143 0.08412 1.17433 0.81417 0.73829 0.63653 0.74637 0.92235 0.97081 0.03972 0.12490 0.17764 1.17439 0.81383 0.74992 0.42929 0.81150 0.89782 0.87548 0.07252 -0.14804 -0.10214 1.17439 0.81388 0.75094 0.41888 0.90419 0.88106 0.79918 -0.21347 -0.18714 0.21158 1.17447 0.81436 0.79149 0.12278 0.85765 0.79838 0.84631 0.15780 0.14070 0.12079 1.17434 0.81423 0.73485 0.63293 0.78929 0.89711 0.94563 0.03316 0.13723 0.24890 1.17438 0.81400 0.75314 0.55727 0.81125 0.93424 0.86993 0.14328 0.19938 0.08464 1.17437 0.81401 0.75097 0.55502 0.90337 0.93694 0.77801 0.11498 0.13763 0.21738 1.17438 0.81402 0.74962 0.56344 0.82282 0.89674 0.89737 0.17898 0.08325 0.23394 1.17438 0.81399 0.75183 0.57490 0.92352 0.91277 0.78001 0.21576 0.02492 0.21642 1.17434 0.81426 0.73624 0.61484 0.89577 0.87008 0.86705 0.13499 0.09108 0.14000 1.17435 0.81425 0.73695 0.61169 0.92626 0.87727 0.82660 0.19022 0.15983 0.02244 1.17441 0.81413 0.75545 0.53370 0.81371 0.89971 0.89204 0.17768 -0.00304 0.17457 1.17441 0.81412 0.75488 0.53566 0.92238 0.91092 0.77246 0.15828 -0.03695 0.23065 1.17441 0.81413 0.75480 0.53069 0.81209 0.92109 0.87130 0.15225 0.16179 0.03235 1.17441 0.81411 0.75508 0.53465 0.90451 0.93140 0.76897 0.02860 0.11101 0.21274 1.17454 0.81402 0.74157 0.76456 0.84808 0.87460 0.84213 0.19657 0.15093 0.16384 1.17453 0.81403 0.74072 0.76414 0.93172 0.82597 0.81009 0.24248 0.17807 0.08839 1.17443 0.81415 0.75593 0.54245 0.81869 0.90378 0.87807 0.20291 0.05397 0.09811 1.17443 0.81414 0.75623 0.54229 0.89854 0.93334 0.76876 0.02702 0.10795 0.21769 0.48589 0.17484 0.50969 0.24684 0.50874 0.24497 0.51527 0.24113 0.51287 0.24824 0.51306 0.22628 0.51487 0.23144 0.51427 0.22724 0.51541 0.23916 0.51230 0.25076 0.51276 0.24126 0.51374 0.25104 0.51189 0.25407 0.51545 0.25444 0.51559 0.25283 0.51565 0.25450 0.51534 0.25318 0.51080 0.22039 0.51184 0.22458 0.51037 0.22637 0.51052 0.20800 0.51543 0.25223 0.51525 0.25000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl Cl O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.072467 -0.075122 -0.211974 -0.232592 -0.189463 -0.453380 -0.104969 -0.052127 0.107625 -0.345108 0.425433 0.446521 0.175282 -0.407655 -0.341511 -0.382679 -0.414576 -0.388498 -0.338647 -0.339853 -0.232363 -0.236811 -0.224908 -0.235484 -0.570831 -0.570147 -0.242507 -0.240399 0.339266 0.243468 0.246289 0.243605 0.238889 0.260661 0.253691 0.258487 0.245434 0.236940 0.245978 0.235221 0.234036 0.230114 0.231581 0.229857 0.231480 0.268811 0.263586 0.263255 0.281474 0.232341 0.234744 0.00000 -2.09388293e+00 4.82113695e-01 -3.21340253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3221 1.2254 -0.8168 5.5221 -184.3554 -175.2501 -196.3357 6.9488 2.2497 -17.8086 0.9584 10.0636 -11.0220 6.9488 2.2497 -17.8086 -542.9632 38.4101 -41.7218 -198.0547 45.3311 -13.2728 -193.0451 -11.1619 -20.2345 -45.1576 -16935.6057 -3788.7716 -3144.7548 840.9650 -144.8942 469.0126 -304.6209 -459.0946 -281.2978 -3435.1940 -3249.3704 -1266.3631 -507.5325 -56.7214 99.3096 0 -2047.2404365 4.997E-9 1.56E-5 0.712519,7.4820386,-8.1945576,5.1662292,1.6726197,-13.2402605 C01 [X(C21H23Cl2N3O2)] -2.0938829 0.4821137 -0.3213403 @ -0.000009114 0.000007992 0.000010231 -0.000006316 -0.000005718 -0.000003118 0.000009668 0.000004224 0.000017136 0.000016111 -0.000016654 -0.000024172 -0.000002475 -0.000015005 -0.000002168 -0.000010720 -0.000003369 0.000014246 0.000041496 0.000079240 -0.000095757 -0.000004398 -0.000026186 -0.000001645 0.000009518 -0.000003270 -0.000021753 -0.000022683 -0.000003565 -0.000007750 0.000007214 0.000010096 0.000001082 0.000004949 0.000007169 -0.000001449 -0.000014551 0.000035037 0.000030692 0.000014664 -0.000032103 0.000009758 -0.000002011 0.000004620 -0.000005535 0.000005657 -0.000002036 0.000003369 -0.000009544 -0.000007940 -0.000001966 0.000000359 0.000009886 0.000001591 -0.000040848 0.000004008 0.000034845 -0.000017720 -0.000055000 -0.000016046 -0.000001812 0.000001449 -0.000002354 0.000000774 0.000001889 0.000000360 -0.000001988 0.000003265 0.000000011 0.000000600 -0.000001903 -0.000000186 0.000021027 -0.000025453 -0.000016273 0.000009970 0.000014021 0.000028673 0.000001281 0.000003940 0.000004673 0.000000483 0.000001432 -0.000003009 0.000005775 0.000003505 -0.000005876 0.000002313 -0.000003191 -0.000000542 -0.000007682 0.000006708 0.000002921 -0.000007100 0.000016028 0.000002760 0.000001974 -0.000019015 0.000012178 0.000000245 0.000004806 0.000001175 -0.000004187 -0.000002162 0.000002523 0.000001879 0.000003106 0.000004178 -0.000000538 0.000001343 0.000000182 0.000011896 -0.000002376 0.000006476 -0.000002594 0.000003001 0.000021142 0.000001963 -0.000000842 0.000004032 -0.000004670 -0.000009964 -0.000001678 0.000000126 0.000003315 0.000001402 0.000000350 0.000000616 -0.000000180 -0.000001454 0.000001452 0.000001665 0.000001958 0.000000201 -0.000001457 -0.000010064 0.000005591 -0.000000613 0.000005946 -0.000007829 0.000005222 0.000000107 -0.000003814 0.000000231 0.000004353 0.000005328 -0.000009975 -0.000001465 0.000003434 0.000002005 0.000001278 0.000000691 -0.000001254 397.1495999999997 AuxInfo=1/0/N:27,28,21,23,22,24,15,17,16,18,25,26,19,20,14,10,11,12,9,13,8,1,2,6,7,5,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,27.1,28.1/rA:51ClClO1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s5s8;s5;s8;s8;s4s5s6;s7s10;s11;s12;s11;s12;s7;s7;s15;s16;s17;s18;s1s19;s2s20;s21s23;s22s24;s6;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000290007 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H23Cl2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.1495999999997 0 1 AuxInfo=1/0/N:27,28,21,23,22,24,15,17,16,18,25,26,19,20,14,10,11,12,9,13,8,1,2,6,7,5,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,27.1,28.1/rA:51ClClO1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s5s8;s5;s8;s8;s4s5s6;s7s10;s11;s12;s11;s12;s7;s7;s15;s16;s17;s18;s1s19;s2s20;s21s23;s22s24;s6;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31901.inp" -scrdir="/scratch/" chk=000290007-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 000290007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000049 0.079622 0.024078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.189365e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2804.5504185141 342 788 342 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H23Cl2N3O2 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 0 397.1495999999997 AuxInfo=1/0/N:27,28,21,23,22,24,15,17,16,18,25,26,19,20,14,10,11,12,9,13,8,1,2,6,7,5,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,27.1,28.1/rA:51ClClO1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s5s8;s5;s8;s8;s4s5s6;s7s10;s11;s12;s11;s12;s7;s7;s15;s16;s17;s18;s1s19;s2s20;s21s23;s22s24;s6;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s25;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1923291 0.0714542 0.0660149 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= 24753 NPrTT= 123911 LenC2= 19733 LenP2D= 59281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.61D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 308 309 309 309 309 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2046.75353414560 -2046.42287550726 0.330658638339 -2047.06513633289 -0.642260825627 -2047.14450927589 -0.079372942999 -2047.22984127611 -0.085332000223 -2047.23948700692 -0.009645730813 -2047.24016464348 -0.000677636560 -2047.24025372674 -0.000089083257 -2047.24027544354 -0.000021716801 -2047.24041440910 -0.000138965555 -2047.24042030866 -0.000005899569 -2047.24041523071 0.000005077956 -2047.24042400153 -0.000008770822 -2047.24042418974 -0.000000188210 -2047.24042420031 -0.000000010574 -2047.24042420078 -0.000000000463 -2047.24042420091 -0.000000000136 -2047.24042420098 -0.000000000071 -2047.24042420 18 2.039058259193e+03 -1.041906147718e+04 3.528212375269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374212 IEndB= 374212 NGot= 402653184 MDV= 402412919 LenX= 402412919 LenY= 402295514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652328 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= 670000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 4.95D+02 6.46D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.56D+02 2.12D+00. 153 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 7.18D-01 8.92D-02. 153 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 4.28D-04 1.41D-03. 112 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.02D-07 2.99D-05. 14 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.32D-11 3.11D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 3.68D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 741 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.649 -9.913 282.453 -19.206 -2.278 226.931 463.017 -11.443 547.064 -42.520 34.410 403.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12126.400S 2018-04-12T22:46:55.000+02:00 -100.68446 -100.68433 -18.77239 -18.76212 -14.06915 -14.05039 -14.01717 -10.05193 -10.03273 -9.99526 -9.95691 -9.95554 -9.95325 -9.94711 -9.94639 -9.94616 -9.93992 -9.93450 -9.92366 -9.92332 -9.92308 -9.92292 -9.92251 -9.91896 -9.91847 -9.91784 -9.91701 -9.91563 -9.16307 -9.16294 -6.98865 -6.98853 -6.97535 -6.97522 -6.97511 -6.97497 -1.00319 -0.97536 -0.91413 -0.86888 -0.85704 -0.79793 -0.78843 -0.77110 -0.76363 -0.73399 -0.71638 -0.69327 -0.69005 -0.68726 -0.68551 -0.65971 -0.64484 -0.60433 -0.59761 -0.57106 -0.56822 -0.56335 -0.55715 -0.54406 -0.53723 -0.53340 -0.49055 -0.48815 -0.47560 -0.46875 -0.46215 -0.44660 -0.44236 -0.43583 -0.42548 -0.42104 -0.41295 -0.40981 -0.40885 -0.40500 -0.39701 -0.39287 -0.39149 -0.38907 -0.38491 -0.38147 -0.37729 -0.36729 -0.36575 -0.35731 -0.35343 -0.34604 -0.34068 -0.33390 -0.33192 -0.32872 -0.32796 -0.32450 -0.32106 -0.31413 -0.31158 -0.25954 -0.25544 -0.25445 -0.25180 -0.25081 -0.25040 -0.25010 -0.24476 -0.23839 -0.23809 -0.23118 -0.22731 -0.18725 -0.07736 -0.06063 -0.05794 -0.04712 -0.04608 -0.03158 -0.02228 -0.00472 0.04390 0.05859 0.06237 0.06565 0.07043 0.07662 0.08008 0.08108 0.08776 0.09275 0.10085 0.10716 0.10924 0.11462 0.11898 0.12132 0.12214 0.12401 0.12901 0.13052 0.13578 0.13783 0.14145 0.14664 0.15057 0.15375 0.15746 0.16138 0.16298 0.16853 0.18210 0.18711 0.19148 0.19465 0.19642 0.20493 0.20937 0.21421 0.21517 0.22062 0.22635 0.22988 0.23886 0.24269 0.24662 0.25084 0.25172 0.25678 0.26429 0.26609 0.27051 0.27249 0.28025 0.28448 0.29045 0.29397 0.30099 0.30299 0.31027 0.32470 0.32807 0.33164 0.33502 0.33995 0.34296 0.34483 0.34768 0.35105 0.35452 0.35624 0.36038 0.36845 0.37251 0.37780 0.38237 0.38871 0.39188 0.39673 0.39788 0.40106 0.40494 0.41067 0.41531 0.42032 0.42785 0.42883 0.43350 0.43720 0.43930 0.45180 0.45386 0.46864 0.47160 0.47279 0.48287 0.48763 0.50792 0.51190 0.51682 0.52702 0.53426 0.54708 0.56127 0.56930 0.58306 0.59355 0.59802 0.60714 0.61593 0.61918 0.62298 0.62679 0.63547 0.64219 0.65207 0.66190 0.68024 0.69736 0.69928 0.70303 0.70788 0.70962 0.71616 0.72109 0.74120 0.74705 0.76268 0.77092 0.78772 0.79554 0.81011 0.81606 0.82386 0.83452 0.85357 0.86964 0.86986 0.88003 0.88480 0.89369 0.90245 0.90413 0.90767 0.91765 0.92176 0.94087 0.94438 0.95359 0.95906 0.96974 0.98862 0.99226 0.99318 1.00750 1.01755 1.03440 1.04143 1.05287 1.05781 1.06993 1.09056 1.09334 1.10041 1.10514 1.11573 1.12488 1.12807 1.14412 1.15970 1.17619 1.19271 1.21085 1.23031 1.24515 1.27925 1.29762 1.32427 1.36108 1.36660 1.38733 1.42718 1.46010 1.48946 1.49798 1.52416 1.53393 1.65911 1.76292 5.90767 5.90796 5.90946 5.91055 5.92594 5.92868 8.64874 8.67869 22.27046 22.37518 22.38268 22.45339 22.47991 22.49227 22.50786 22.53970 22.54442 22.54954 22.57186 22.58044 22.61464 22.62306 22.63841 22.65651 22.66762 22.68096 22.73666 22.76511 22.77099 31.47126 31.50042 31.52917 41.52803 41.56380 217.51997 217.55488 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl Cl O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.072526 -0.075128 -0.211987 -0.232520 -0.189392 -0.453541 -0.104929 -0.051364 0.107447 -0.344991 0.424999 0.446389 0.175081 -0.407892 -0.341380 -0.382821 -0.414413 -0.388285 -0.338570 -0.339760 -0.232358 -0.236728 -0.224875 -0.235489 -0.570856 -0.570169 -0.242474 -0.240461 0.339254 0.243482 0.246261 0.243640 0.238924 0.260663 0.253716 0.258383 0.245334 0.236934 0.245963 0.235189 0.234040 0.230105 0.231533 0.229847 0.231472 0.268839 0.263585 0.263274 0.281472 0.232320 0.234763 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N N C C C C C C C C C C C C C C C C C C C C C -0.072526 -0.075128 -0.211987 -0.232520 -0.189392 -0.114287 -0.104929 -0.051364 0.107447 0.144753 0.424999 0.446389 0.175081 0.074672 -0.080717 -0.129105 -0.156030 -0.142950 0.144327 0.129469 -0.002253 -0.005195 0.004972 -0.004017 -0.038432 -0.025423 -0.010153 -0.005698 0.00000 -2.13382508e+00 2.16437810e-01 -3.46889136e-01 2.96648845e+02 -9.91266538e+00 2.82453236e+02 -1.92064486e+01 -2.27822048e+00 2.26930623e+02 -9.5895 -4.5319 -1.0650 -0.0014 -0.0003 0.0005 6.4948 9.0184 11.9261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.6672 8.6149 10.8830 16.5332 25.3680 32.0715 37.1307 38.1249 61.5818 65.2943 83.0751 93.6565 97.6693 114.5846 127.4022 147.1587 188.2454 195.5371 213.7184 231.2420 250.4546 255.7478 271.6468 285.2777 299.4787 309.9134 313.3036 348.8444 373.7283 397.8954 399.2856 403.9368 469.4329 474.2921 489.3192 494.1043 529.7799 593.3337 599.6618 615.0534 616.4153 658.7429 662.6303 664.5330 672.7031 688.9056 701.1577 706.2204 709.8110 725.6521 768.7582 769.6332 774.8238 779.6284 784.9175 838.5290 851.8178 857.5268 869.5637 905.0568 928.0944 931.7910 975.8305 979.1194 983.1587 990.2438 991.6164 999.7461 999.9848 1000.3026 1001.5177 1025.0148 1029.3801 1037.4650 1045.8565 1059.5232 1060.9617 1071.3833 1089.2984 1101.3814 1107.4914 1113.7710 1143.1704 1173.6893 1175.7415 1179.8197 1191.8750 1196.5872 1204.6903 1215.6315 1236.6056 1241.4408 1250.1559 1260.3176 1282.3064 1301.7875 1316.8333 1319.4259 1324.2528 1327.3619 1335.3235 1348.7492 1366.1715 1367.9043 1370.8711 1377.9479 1382.5569 1386.9242 1434.5749 1437.4949 1447.0612 1451.0436 1453.9237 1473.2052 1473.7190 1479.0522 1481.0255 1482.8416 1590.6131 1593.7539 1608.3241 1611.0733 1643.4759 1711.7939 2934.3107 2944.4335 2957.8049 3022.3742 3041.1045 3049.1495 3052.2872 3056.0755 3056.9824 3093.8083 3121.8764 3127.7598 3132.2650 3136.6853 3143.1068 3143.8272 3144.0761 3148.1510 3154.5465 3156.4500 3168.3860 3168.4905 3601.4758 4.6016 7.6719 7.1847 7.0783 9.2448 5.3458 6.2117 4.2696 7.1797 4.9736 2.4420 5.0904 2.4594 4.6382 3.1049 9.4633 5.0299 4.9244 4.7932 4.5317 2.8850 4.5863 5.5459 4.5075 5.4063 5.9266 5.6243 5.3149 4.3602 3.4492 3.5907 2.8356 3.2571 3.3633 2.0074 1.9989 2.6873 6.8948 9.9062 6.3984 6.3983 6.5296 5.6568 5.9250 4.0910 6.9485 1.8889 1.8250 4.2412 6.6617 1.4445 1.6270 1.4694 1.1459 1.5455 4.3419 1.2527 1.2509 4.4606 3.9463 1.5385 1.6612 2.7346 1.4188 1.4064 6.0293 5.4561 1.6220 1.3672 1.3367 1.4686 2.5868 2.2117 3.0999 3.0378 3.5384 3.0710 2.5878 1.6246 2.1487 1.5939 2.6255 1.4040 1.0956 1.0519 2.3278 1.2968 1.1363 3.8846 2.7725 1.4328 1.6408 1.6363 1.3598 1.1737 1.3760 1.3426 1.3877 1.3611 1.2751 1.8830 1.6139 1.4130 2.2552 1.3523 6.3819 8.1402 1.6165 2.2179 2.2268 1.1057 1.0918 1.0900 1.0885 1.0826 2.1963 1.0865 2.1912 6.0759 6.2692 6.0279 6.0093 11.5027 9.8873 1.0670 1.0675 1.0660 1.0592 1.0933 1.0934 1.0749 1.0603 1.0763 1.1067 1.0872 1.0848 1.0868 1.0879 1.1122 1.0919 1.1123 1.0921 1.0956 1.0961 1.1014 1.1014 1.0800 0.0000 0.0003 0.0005 0.0011 0.0035 0.0032 0.0050 0.0037 0.0160 0.0125 0.0099 0.0263 0.0138 0.0359 0.0297 0.1207 0.1050 0.1109 0.1290 0.1428 0.1066 0.1767 0.2411 0.2161 0.2857 0.3354 0.3253 0.3811 0.3588 0.3217 0.3373 0.2726 0.4229 0.4458 0.2832 0.2875 0.4444 1.4301 2.0988 1.4261 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