Gaussian 09 GINC-KIMIK2023 CBGUSER 000241485 EM64L-G09RevD.01 15-Jan-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 417.17899999999963 0 1 AuxInfo=1/0/N:30,27,28,24,23,21,22,20,15,16,17,19,29,9,7,6,12,13,11,26,10,8,25,14,18,2,1,5,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51ClClOONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8;s7;s9;s10;s3s8;s10;s13;s14s16;s4s11;s11;s13;s12;s12;s15;s20s23;s1s18;s2s19;s21;s22;s25s26;s27s28;s6;s6;s7;s7;s9;s9;s15;s16;s17;s19;s20;s21;s22;s23;s24;s27;s28;s29;s3;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14871.inp" -scrdir="/scratch/" chk=000241485.chk nprocshared=4 mem=7GB #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 000241485 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 30 25 26 14 49 18 51 6 7 9 8 31 32 11 33 34 10 14 12 35 36 13 15 18 19 21 22 16 20 17 23 37 17 38 39 25 26 40 24 41 27 42 28 43 24 44 45 29 29 30 46 30 47 48 50 1.717 1.7228 1.3819 0.987 1.369 0.9941 1.5015 1.4988 1.5018 1.507 1.1171 1.116 1.5076 1.1174 1.1148 1.4345 1.3867 1.5108 1.1166 1.112 1.4232 1.4338 1.4169 1.3962 1.4036 1.402 1.4298 1.4321 1.4249 1.3709 1.0944 1.3712 1.0907 1.0858 1.4041 1.401 1.0981 1.3709 1.089 1.3965 1.0905 1.3983 1.0877 1.4262 1.0895 1.0881 1.3971 1.394 1.3993 1.0887 1.3979 1.0886 1.0913 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 6 6 7 5 5 5 8 8 31 5 5 5 11 11 33 6 6 10 5 5 5 12 12 35 8 8 13 7 7 18 9 9 21 10 10 16 3 3 8 10 10 23 13 13 17 14 14 16 4 4 11 11 11 26 13 13 24 12 12 27 12 12 28 15 15 24 20 20 23 1 1 18 2 2 19 21 21 30 22 22 30 25 25 26 27 27 28 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 49 51 7 9 9 8 31 32 31 32 32 11 33 34 33 34 34 10 14 14 12 35 36 35 36 36 13 15 15 18 19 19 21 22 22 16 20 20 8 17 17 23 37 37 17 38 38 16 39 39 11 25 25 26 40 40 24 41 41 27 42 42 28 43 43 24 44 44 23 45 45 18 29 29 19 29 29 30 46 46 30 47 47 26 48 48 28 50 50 111.729 112.9506 111.9699 110.7828 110.6516 110.8772 107.6731 112.6782 109.0917 110.0011 106.3362 108.6732 109.5321 113.4787 108.5069 110.8258 105.6915 122.1662 119.8389 117.9883 109.2836 108.4632 113.0212 108.8462 111.2307 105.8377 119.4493 122.1748 118.3759 120.3754 121.1702 118.4499 119.8441 120.4097 119.7414 119.9565 119.5253 120.5182 116.562 120.2147 123.2229 120.8352 118.5622 120.5988 120.7299 118.7304 120.5396 118.6461 119.7785 121.5753 115.8947 123.4803 120.625 119.8797 119.315 120.8031 120.6196 118.5439 120.8364 120.047 119.5276 120.4237 119.964 120.3136 119.7223 120.6237 120.7099 118.6663 120.02 121.1263 118.8536 119.4851 119.6909 120.8239 118.8554 118.8384 122.3062 120.1704 119.8778 119.9517 120.2378 119.7973 119.9648 117.9144 120.7039 121.3818 119.8389 120.0582 120.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 51 51 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 5 5 31 31 32 32 5 5 33 33 34 34 6 6 14 14 6 6 10 10 5 5 35 35 36 36 8 8 15 15 8 8 13 13 7 7 19 19 7 7 18 18 9 9 22 22 9 9 21 21 10 10 20 20 10 10 16 16 3 3 8 8 10 10 37 37 13 13 38 38 4 4 11 11 11 11 40 40 13 13 41 41 12 12 42 42 12 12 43 43 15 15 44 44 1 1 18 18 2 2 19 19 21 21 46 46 22 22 47 47 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 18 18 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 16 16 16 16 20 20 20 20 17 17 17 17 23 23 23 23 17 17 17 17 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 24 24 24 24 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 8 17 11 25 8 31 32 8 31 32 11 33 34 11 33 34 12 35 36 12 35 36 10 14 10 14 10 14 18 19 18 19 18 19 13 15 13 15 3 17 3 17 21 22 21 22 21 22 16 20 16 20 23 37 23 37 4 25 4 25 26 40 26 40 27 42 27 42 28 43 28 43 17 38 17 38 24 41 24 41 16 39 16 39 24 44 24 44 14 39 14 39 1 29 1 29 2 29 2 29 23 45 23 45 30 46 30 46 30 47 30 47 20 45 20 45 26 48 26 48 25 48 25 48 28 50 28 50 27 50 27 50 177.3681 -2.8247 179.8963 -0.1823 -64.8739 175.8558 58.9142 171.079 51.8088 -65.1329 154.38 35.9943 -81.8433 -81.4996 160.1146 42.277 -75.1315 166.3386 49.3063 160.0711 41.5411 -75.4911 -66.1151 114.8369 52.2992 -126.7489 168.5776 -10.4705 134.7391 -46.0415 -106.2299 72.9895 9.3943 -171.3863 -178.2352 1.7717 0.8297 -179.1634 -2.1368 178.0624 178.7757 -1.0251 -64.6839 116.1164 53.607 -125.5927 169.8369 -9.3628 -0.2324 179.8435 179.761 -0.1631 -179.8955 0.8069 0.1113 -179.1863 -1.0242 179.0521 179.7354 -0.1883 -179.2995 1.2423 -0.0655 -179.5236 -179.069 1.3939 0.1361 -179.401 178.955 -0.9527 -0.2455 179.8468 -0.2245 179.8597 179.6988 -0.2169 0.0857 -179.977 -179.838 0.0993 -179.2122 0.6938 0.5816 -179.5123 0.0208 -179.8796 179.3041 -0.5963 0.0686 -179.8357 179.9828 0.0785 0.1975 -179.6694 -179.8848 0.2484 -179.7225 0.2724 -0.2726 179.7223 0.048 179.9373 -179.8879 0.0014 0.0493 179.9417 179.5822 -0.5253 0.1703 -179.8753 -179.9214 0.033 -0.1025 -179.9944 179.7999 -0.0919 -179.9143 0.0663 -0.0477 179.9329 179.7817 -0.1988 -0.2132 179.8064 -0.1253 179.88 179.9823 -0.0124 0.0153 -179.99 -179.939 0.0558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 285 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26565 NPrTT= 134077 LenC2= 22331 LenP2D= 67567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 2.99D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00302 0.00442 0.00701 0.00819 0.00955 0.01442 0.01521 0.01543 0.01699 0.01710 0.01804 0.01870 0.01931 0.01952 0.01955 0.01965 0.02004 0.02026 0.02061 0.02066 0.02076 0.02080 0.02082 0.02088 0.02097 0.02098 0.02103 0.02105 0.02108 0.02113 0.02115 0.02118 0.02123 0.02133 0.02148 0.02154 0.02166 0.02206 0.02233 0.02339 0.02639 0.04946 0.05184 0.05695 0.06364 0.06452 0.06760 0.09865 0.09996 0.10075 0.13297 0.13380 0.13592 0.13761 0.15839 0.15940 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16025 0.16041 0.16115 0.16430 0.17749 0.18926 0.19538 0.21947 0.22003 0.22011 0.22359 0.22496 0.22830 0.22979 0.23424 0.23587 0.24126 0.24356 0.24501 0.24592 0.24810 0.24999 0.25018 0.25039 0.25101 0.25272 0.26510 0.27122 0.28579 0.31269 0.31691 0.31886 0.31923 0.31951 0.31980 0.32103 0.32182 0.32436 0.32916 0.33005 0.33910 0.34100 0.34664 0.34742 0.34790 0.34880 0.34935 0.34968 0.34973 0.35016 0.35076 0.35113 0.35203 0.35379 0.36587 0.37293 0.38608 0.39775 0.39848 0.40965 0.41092 0.41393 0.41653 0.41695 0.41901 0.42318 0.44285 0.45286 0.45358 0.45904 0.45938 0.46052 0.46320 0.47099 0.47673 0.48492 0.48838 0.49089 0.49842 0.50178 0.51049 0.52667 RFO step: Lambda=-2.68200883D-08. 1 2 0.00075290 0.00000029 0.00000017 0.00000000 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 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2.10163 2.06435 2.14328 2.07556 2.09858 2.05520 2.12939 2.10863 2.07205 2.10250 2.10654 2.07992 2.09672 2.10860 2.08283 2.09175 2.10852 2.08912 2.08554 2.08883 2.10217 2.09218 2.05127 2.08707 2.14485 2.08295 2.06830 2.13194 2.09711 2.09228 2.09378 2.09480 2.09306 2.09532 2.03917 2.11737 2.12664 2.08753 2.09776 2.09789 3.14036 -0.00689 -3.11586 0.02447 -1.07679 3.10398 1.07226 2.99193 0.88952 -1.14220 2.70714 0.62519 -1.41588 -1.36058 2.84066 0.79959 -1.21663 2.96889 0.94167 2.83508 0.73741 -1.28981 -1.21310 1.95965 0.85969 -2.25074 2.90089 -0.20955 2.57866 -0.59822 -1.63242 1.47388 0.38556 -2.79133 -3.11005 0.02697 0.00096 3.13799 -0.04018 3.10719 3.13154 -0.00427 -1.12288 2.03817 0.94876 -2.17337 2.98754 -0.13459 0.00224 3.13706 -3.13496 -0.00014 -3.13397 0.02129 0.00314 -3.12479 -0.02184 3.12097 -3.12862 0.01419 -3.11836 0.02852 -0.01147 3.13541 -3.12508 0.01188 -0.00249 3.13447 3.12560 -0.01537 0.00318 -3.13779 -0.00225 3.13879 -3.13698 0.00407 -0.00132 3.14152 3.13337 -0.00698 -3.13134 0.00855 0.00434 -3.13895 -0.00473 3.13954 3.12308 -0.01584 -0.00093 -3.14081 3.14122 0.00134 -0.00959 3.13391 3.13073 -0.00896 -3.13690 0.00304 -0.00083 3.13912 -0.00017 3.14043 3.14015 -0.00243 -0.00015 3.13483 -3.13706 -0.00208 -0.00123 3.13940 3.13973 -0.00282 0.00321 -3.13739 -3.14105 0.00152 -3.13910 0.00118 0.00055 3.14083 -3.14073 0.00218 0.00249 -3.13778 0.00214 3.14136 -3.13284 0.00638 -0.00145 -3.14067 3.14110 0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.004804 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.050262e-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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 28 29 30 25 26 14 49 18 51 6 7 9 8 31 32 11 33 34 10 14 12 35 36 13 15 18 19 21 22 16 20 17 23 37 17 38 39 25 26 40 24 41 27 42 28 43 24 44 45 29 29 30 46 30 47 48 50 1.8367 1.8258 1.4131 0.9887 1.3984 0.9945 1.4968 1.4841 1.4919 1.52 1.1062 1.1125 1.5253 1.106 1.1128 1.4443 1.4046 1.5235 1.1065 1.1187 1.4513 1.4368 1.4208 1.4142 1.4196 1.4164 1.4325 1.4337 1.4315 1.397 1.093 1.392 1.0961 1.0981 1.4164 1.4048 1.0936 1.3957 1.0968 1.4116 1.0964 1.4149 1.0974 1.4307 1.0958 1.0954 1.404 1.4084 1.416 1.0961 1.4131 1.0959 1.0922 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 18 6 6 7 5 5 5 8 8 31 5 5 5 11 11 33 6 6 10 5 5 5 12 12 35 8 8 13 7 7 18 9 9 21 10 10 16 3 3 8 10 10 23 13 13 17 14 14 16 4 4 11 11 11 26 13 13 24 12 12 27 12 12 28 15 15 24 20 20 23 1 1 18 2 2 19 21 21 30 22 22 30 25 25 26 27 27 28 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 49 51 7 9 9 8 31 32 31 32 32 11 33 34 33 34 34 10 14 14 12 35 36 35 36 36 13 15 15 18 19 19 21 22 22 16 20 20 8 17 17 23 37 37 17 38 38 16 39 39 11 25 25 26 40 40 24 41 41 27 42 42 28 43 43 24 44 44 23 45 45 18 29 29 19 29 29 30 46 46 30 47 47 26 48 48 28 50 50 110.5666 109.9265 113.3129 111.6076 111.5009 113.3711 106.5043 111.0942 109.482 108.985 107.1937 111.8359 107.6829 112.7673 108.6439 109.3773 106.292 121.5892 120.1641 118.2234 113.1813 106.6714 111.0386 109.2662 109.521 106.9241 120.0186 121.9409 118.04 120.6692 120.342 118.9586 120.2167 121.0703 118.7036 119.1288 119.7102 121.1598 117.7826 120.0826 122.134 120.9427 119.0723 119.9804 120.6562 119.1758 120.168 119.8384 119.7466 120.4149 118.2793 122.8007 118.92 120.2435 117.7535 122.0023 120.815 118.7182 120.4667 120.6959 119.1691 120.1344 120.8151 119.3368 119.8481 120.8103 119.6997 119.4898 119.6813 120.4477 119.871 117.531 119.5825 122.8864 119.3475 118.5095 122.1429 120.1563 119.8782 119.9644 120.0225 119.9235 120.0539 116.844 121.3105 121.8454 119.6062 120.1925 120.2011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 49 51 51 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 5 5 31 31 32 32 5 5 33 33 34 34 6 6 14 14 6 6 10 10 5 5 35 35 36 36 8 8 15 15 8 8 13 13 7 7 19 19 7 7 18 18 9 9 22 22 9 9 21 21 10 10 20 20 10 10 16 16 3 3 8 8 10 10 37 37 13 13 38 38 4 4 11 11 11 11 40 40 13 13 41 41 12 12 42 42 12 12 43 43 15 15 44 44 1 1 18 18 2 2 19 19 21 21 46 46 22 22 47 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 18 18 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 16 16 16 16 20 20 20 20 17 17 17 17 23 23 23 23 17 17 17 17 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 24 24 24 24 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 8 17 11 25 8 31 32 8 31 32 11 33 34 11 33 34 12 35 36 12 35 36 10 14 10 14 10 14 18 19 18 19 18 19 13 15 13 15 3 17 3 17 21 22 21 22 21 22 16 20 16 20 23 37 23 37 4 25 4 25 26 40 26 40 27 42 27 42 28 43 28 43 17 38 17 38 24 41 24 41 16 39 16 39 24 44 24 44 14 39 14 39 1 29 1 29 2 29 2 29 23 45 23 45 30 46 30 46 30 47 30 47 20 45 20 45 26 48 26 48 25 48 25 48 28 50 28 50 27 50 27 179.9478 -0.377 -178.5253 1.4015 -61.6925 177.8451 61.4381 171.4412 50.9788 -65.4282 155.1186 35.8292 -81.1152 -77.959 162.7516 45.8072 -69.7166 170.0898 53.9368 162.4383 42.2447 -73.9083 -69.5081 112.2807 49.2524 -128.9588 166.2079 -12.0032 147.7393 -34.2841 -93.5401 84.4366 22.0869 -159.9364 -178.1937 1.5454 0.051 179.7901 -2.3028 178.0291 179.4266 -0.2415 -64.2792 116.8519 54.4236 -124.4452 171.238 -7.6308 0.1304 179.7411 -179.6187 -0.008 -179.5627 1.2197 0.1813 -179.0363 -1.2498 178.8205 -179.254 0.8163 -178.6687 1.632 -0.6577 179.643 -179.0377 0.6927 -0.1423 179.588 179.0672 -0.9003 0.1816 -179.7859 -0.1285 179.8391 -179.7334 0.2342 -0.0759 179.996 179.5267 -0.4014 -179.4127 0.4899 0.248 -179.8495 -0.2728 179.8808 178.9378 -0.9086 -0.0547 -179.9566 179.9781 0.0761 -0.5501 179.5575 179.3762 -0.5162 -179.7347 0.1723 -0.0484 179.8586 -0.0098 179.9333 179.9171 -0.1399 -0.009 179.6132 -179.7367 -0.1145 -0.0697 179.8747 179.8977 -0.1579 0.185 -179.7584 -179.9683 0.0884 -179.8587 0.0684 0.0316 179.9587 -179.9472 0.1261 0.1451 -179.7816 0.1233 179.986 -179.4985 0.3642 -0.0843 -179.9471 179.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 417.17899999999963 AuxInfo=1/0/N:30,27,28,24,23,21,22,20,15,16,17,19,29,9,7,6,12,13,11,26,10,8,25,14,18,2,1,5,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51ClClOONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8;s7;s9;s10;s3s8;s10;s13;s14s16;s4s11;s11;s13;s12;s12;s15;s20s23;s1s18;s2s19;s21;s22;s25s26;s27s28;s6;s6;s7;s7;s9;s9;s15;s16;s17;s19;s20;s21;s22;s23;s24;s27;s28;s29;s3;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1476734 0.1017524 0.0905111 -9.97788 -9.96623 -9.96512 -9.95555 -9.92205 -9.91887 -9.91834 -9.91753 -9.91454 -9.91075 -9.90945 -9.90859 -9.90736 -9.90727 -9.90508 -9.90455 -9.89897 -9.89847 -9.89813 -9.89744 -9.89744 -9.89522 -9.89491 -9.89457 -9.88875 -9.21006 -9.18244 -7.03507 -7.02201 -7.02149 -7.00775 -6.99426 -6.99379 -0.99537 -0.98518 -0.84627 -0.83860 -0.81996 -0.79762 -0.77903 -0.76428 -0.74833 -0.71530 -0.70366 -0.68658 -0.67465 -0.67050 -0.66281 -0.66150 -0.63124 -0.62010 -0.58030 -0.57217 -0.56413 -0.55611 -0.54480 -0.53342 -0.52401 -0.51023 -0.50665 -0.50152 -0.46615 -0.46296 -0.45639 -0.45273 -0.43868 -0.42517 -0.42058 -0.41500 -0.41072 -0.40929 -0.39830 -0.39482 -0.39099 -0.38639 -0.38191 -0.37565 -0.37172 -0.36733 -0.36379 -0.35723 -0.35372 -0.34883 -0.34376 -0.33819 -0.33415 -0.33001 -0.32784 -0.32449 -0.32072 -0.31283 -0.30953 -0.30627 -0.29836 -0.29631 -0.29501 -0.28900 -0.28182 -0.27363 -0.26698 -0.26463 -0.24545 -0.22729 -0.22496 -0.21680 -0.21144 -0.19484 -0.18345 -0.16672 -0.06495 -0.04957 -0.03386 -0.03179 -0.03007 -0.02886 -0.00439 -0.00091 0.02746 0.03682 0.04887 0.05799 0.08319 0.09020 0.09528 0.09918 0.10849 0.11041 0.11704 0.12226 0.12535 0.12919 0.13156 0.13708 0.13986 0.14081 0.14359 0.14759 0.15006 0.15239 0.15439 0.16497 0.16735 0.16805 0.17627 0.17927 0.18559 0.19166 0.19287 0.20437 0.20574 0.21167 0.22074 0.22815 0.23357 0.23868 0.24057 0.24652 0.24915 0.25395 0.26177 0.26609 0.26740 0.27092 0.27550 0.28086 0.28678 0.28960 0.29619 0.30534 0.30620 0.31602 0.31672 0.32917 0.33137 0.33337 0.33894 0.34106 0.34549 0.34768 0.35513 0.35645 0.35814 0.36279 0.36925 0.37012 0.37491 0.38042 0.38118 0.38286 0.38706 0.39084 0.39297 0.39730 0.39823 0.40132 0.40252 0.40620 0.40790 0.41414 0.41668 0.42046 0.42332 0.43376 0.43640 0.44293 0.44659 0.44888 0.45153 0.46002 0.46451 0.47401 0.48119 0.48461 0.48780 0.49379 0.50217 0.50670 0.51300 0.52173 0.52995 0.53363 0.54033 0.54467 0.55290 0.55734 0.57605 0.58812 0.58895 0.59612 0.59882 0.60663 0.61825 0.62271 0.63171 0.64122 0.64844 0.65571 0.66143 0.66286 0.67512 0.67814 0.68223 0.68824 0.69305 0.69940 0.70770 0.71713 0.72650 0.73129 0.74065 0.74494 0.74904 0.75276 0.77286 0.77794 0.78658 0.80000 0.81874 0.83168 0.83676 0.85555 0.85736 0.86446 0.88053 0.89309 0.90635 0.91516 0.92131 0.93135 0.93722 0.95045 0.95740 0.96451 0.98404 0.98942 0.99265 1.00680 1.01789 1.02282 1.02939 1.04511 1.06481 1.07597 1.10202 1.10699 1.11339 1.12636 1.14002 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-0.00001 0.00001 0.00002 0.00026 -0.00012 -0.00012 -0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00015 0.00003 0.00190 0.00038 0.00031 -0.00160 0.00001 -0.00008 0.00001 -0.00001 0.00608 0.00069 0.00315 -0.00543 -0.00536 0.00086 0.00293 0.01177 0.00120 0.00049 0.00485 -0.00616 -0.00113 -0.00094 -0.03209 0.00899 0.01012 -0.00224 0.02751 0.02445 -0.04259 0.04106 0.00127 -0.02119 0.00308 0.08745 -0.00470 -0.00172 -0.00782 0.01289 0.01143 0.00414 0.03461 -0.01280 -0.00181 0.01764 -0.04043 -0.01771 0.00151 0.00602 -0.00887 0.00299 -0.02008 0.00122 0.00003 -0.01050 0.02982 0.01473 -0.01686 -0.05388 -0.04361 0.00222 -0.00685 0.00055 -0.01173 0.03221 0.01876 0.04587 0.04093 -0.01671 -0.01819 -0.06369 0.00209 -0.02168 0.00172 0.00712 0.01602 -0.00264 0.00185 -0.00225 -0.00133 0.00031 -0.00122 -0.00167 0.00002 0.02603 0.00428 0.01044 0.00816 -0.01072 -0.00249 -0.00843 0.07645 0.13354 -0.01674 1.07838 -0.75381 -0.04330 -0.17815 -0.06128 -0.14112 0.28321 0.03438 0.15640 0.04117 0.11548 -0.36238 0.24123 0.10358 0.14117 0.17205 -0.35392 0.27540 0.13446 0.28438 0.06769 -0.21581 0.12333 -0.31266 0.14905 -0.18289 -0.03025 -0.02611 -0.05326 -0.36309 0.06458 0.20548 0.36033 0.19709 -0.07447 0.05922 -0.10977 0.15235 0.02900 0.26876 -0.21578 -0.09716 0.21431 0.34570 -0.26289 -0.09089 0.11066 -0.12656 -0.15569 0.08314 0.09407 0.05423 -0.05518 0.03230 0.11978 -0.04143 -0.11823 0.01639 0.01539 0.02505 0.03693 0.06009 0.01290 0.00516 -0.05486 -0.07813 -0.12018 -0.06966 -0.00260 0.01231 -0.05803 0.01256 0.09588 0.08403 -0.04270 -0.10221 0.09665 0.09720 -0.09136 -0.05530 -0.05310 -0.22992 -0.02162 -0.23977 0.09618 -0.08041 -0.11737 -0.19863 -0.19184 0.03934 -0.10264 -0.00662 0.08634 -0.16266 0.11415 -0.15854 -0.01136 -0.03019 -0.05079 0.04955 -0.14628 -0.07324 0.12991 -0.14327 -0.15123 -0.03116 0.06028 0.09558 0.05837 0.09135 0.05639 0.00042 -0.07422 0.04200 -0.00482 0.02959 -0.12677 -0.08373 -0.08186 0.08402 -0.23776 -0.04518 -0.01228 -0.07060 0.11544 0.12841 -0.02072 -0.13433 0.08744 0.06286 -0.17185 0.31260 0.05975 -0.57623 0.06292 0.33676 0.15687 -0.05897 -0.27677 -0.75313 -0.37906 -0.20874 -0.26604 -1.17299 0.22843 0.09184 0.86277 -0.51784 -0.22277 0.14203 0.02578 -0.46033 0.55870 0.09378 0.01569 -0.47375 0.29348 -0.09933 0.08936 0.16537 -0.22425 -0.41482 -0.53457 -0.45962 -0.50056 0.31341 -0.02124 -0.10634 0.05500 0.12475 -0.43699 -0.15323 -0.33295 0.06165 -0.05845 0.08266 0.07727 -0.14608 0.23851 0.14466 -0.07564 0.02715 0.06186 0.34307 -0.01220 0.12535 0.08143 -0.06276 0.02075 0.07832 0.01689 -0.11884 0.02608 0.01990 -0.02428 0.48780 0.02245 0.00162 0.00015 -0.03083 0.15070 0.04490 -0.06179 -0.11779 0.05969 0.00923 -0.00702 0.00512 0.00079 -0.03077 0.01863 0.00330 0.04296 -0.02642 0.00610 -0.00872 -0.00514 -0.03482 0.03953 -0.00817 -0.01376 0.01399 0.00001 -0.02951 0.01985 -0.00123 -0.00149 0.00073 0.02938 -0.00780 -0.00314 0.00463 0.00266 -0.02388 0.01328 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -0.3905 1.8186 -2.5013 3.1171 -180.4593 -171.2602 -177.7413 -3.4148 -3.8428 -9.1333 -3.9724 5.2267 -1.2544 -3.4148 -3.8428 -9.1333 -65.5825 23.6056 -140.2201 -125.8179 32.5672 -43.7918 -73.9257 6.2259 -75.7123 4.7533 -8747.7889 -5203.5031 -3726.5680 -74.1486 -596.1756 -69.7490 -357.8708 -448.3358 -279.2235 -2254.4926 -1951.9131 -1351.7750 -71.9905 -75.5403 -70.4877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417.17899999999963 AuxInfo=1/0/N:30,27,28,24,23,21,22,20,15,16,17,19,29,9,7,6,12,13,11,26,10,8,25,14,18,2,1,5,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51ClClOONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8;s7;s9;s10;s3s8;s10;s13;s14s16;s4s11;s11;s13;s12;s12;s15;s20s23;s1s18;s2s19;s21;s22;s25s26;s27s28;s6;s6;s7;s7;s9;s9;s15;s16;s17;s19;s20;s21;s22;s23;s24;s27;s28;s29;s3;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1400118 0.0970484 0.0846098 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= 335 337 338 339 339 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 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= 26565 NPrTT= 134077 LenC2= 22097 LenP2D= 66415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.14D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 338 338 339 340 340 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2088.36527062573 -2088.47874945834 -0.113478832618 -2088.75418172805 -0.275432269704 -2088.76835298528 -0.014171257229 -2088.83259170166 -0.064238716384 -2088.83602590387 -0.003434202206 -2088.83637886919 -0.000352965320 -2088.83646079108 -0.000081921893 -2088.83646484488 -0.000004053800 -2088.83622855156 0.000236293317 -2088.83624895057 -0.000020399007 -2088.83624793113 0.000001019437 -2088.83624914887 -0.000001217734 -2088.83624915843 -0.000000009562 -2088.83624915890 -0.000000000474 -2088.83624915903 -0.000000000127 -2088.83624915899 0.000000000042 -2088.83624916 17 2.081677470690e+03 -1.120693309998e+04 3.887017449694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407440 IEndB= 407440 NGot= 939524096 MDV= 939261819 LenX= 939261819 LenY= 939133214 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. -1.53653786e-01 7.15488155e-01 -9.84105782e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.051521734 0.006710567 -0.009749444 -0.016878154 -0.006790687 0.045078868 0.008046979 0.004126135 -0.022759958 0.013566658 0.004760918 -0.025011070 0.004945476 0.003832871 -0.016286385 -0.002433586 -0.008999667 0.000583087 -0.006760143 0.003463463 -0.001485931 -0.001468791 -0.005554348 0.003856882 0.005233421 0.003748603 0.010111045 0.005905522 -0.009633051 -0.004546976 0.009309244 0.002512385 -0.003509007 0.007375015 0.004923128 -0.009981269 -0.007829371 0.012098588 0.008180069 -0.004697881 0.005132931 0.002785465 0.009359201 -0.005167124 -0.019066090 -0.006974153 0.000712046 0.014343638 0.005222802 -0.003823640 -0.008042411 -0.010909697 -0.001255117 0.006450986 -0.008958570 -0.001231430 0.003848135 -0.001811498 0.013344045 -0.009696518 0.003272163 0.004004622 0.004733421 0.000125818 -0.000177699 -0.003121742 -0.006414218 -0.002082655 0.016020340 0.000657632 -0.012950484 0.011844558 -0.037966535 -0.005406360 0.009165003 0.005559987 0.003745796 -0.026911598 0.000520724 -0.000628700 0.010479174 -0.006129865 -0.007600835 -0.006221020 0.005218101 0.000474142 0.002713451 -0.005088829 -0.008198849 0.002870474 0.004944674 0.003627677 0.001306131 0.001632287 0.000019174 0.003584738 0.000234712 -0.007934115 0.000366707 -0.001921124 -0.002112755 0.002765446 -0.005811726 0.003597135 -0.000220164 -0.002580930 0.001628816 -0.002730208 -0.000820124 0.001259863 0.000986205 -0.001920114 0.002806228 0.001530108 -0.001072829 0.006843634 -0.004019404 0.002921006 -0.000030105 -0.001088451 -0.002664482 0.004092187 0.001968979 0.002173792 0.002478014 0.001533272 0.000930573 0.001871264 -0.005887620 0.001036800 -0.004062764 0.001448252 -0.002222947 0.000784775 0.004687936 0.000126665 -0.001035647 0.005009794 -0.002780788 -0.003381351 -0.002882588 0.000582267 -0.000104300 0.001038027 0.000210871 0.000742192 -0.000401212 -0.002777933 -0.004475156 0.001995356 -0.001739836 -0.000704360 0.002333518 0.051521734 0.009307748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2088.85638281587 -2088.85639709983 -0.000014283961 -2088.85639691494 0.000000184894 -2088.85639719096 -0.000000276022 -2088.85639719507 -0.000000004108 -2088.85639719830 -0.000000003234 -2088.85639719839 -0.000000000087 -2088.85639719853 -0.000000000140 -2088.85639720 8 2.080352276558e+03 -1.107627266658e+04 3.822247631531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407440 IEndB= 407440 NGot= 939524096 MDV= 939261819 LenX= 939261819 LenY= 939133214 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22405 0.97441 1.00974 1.08567 0.93160 1.78414 1.80260 1.80232 0.22818 0.22752 0.22694 0.69378 0.91982 0.92216 0.54050 0.95950 0.93317 0.74381 1.22405 0.97430 1.00988 1.08645 0.92452 1.80090 1.80209 1.78614 0.22706 0.22766 0.22811 0.90452 0.91212 0.71841 0.89842 0.95985 0.58694 1.13225 0.85948 0.94403 0.89234 1.26687 1.14813 1.05963 0.49212 0.35183 0.29185 1.13224 0.85950 0.94400 0.88844 1.08374 1.30433 1.09106 0.26844 0.51397 0.33341 1.15956 0.83068 0.83995 0.79074 0.89661 0.88602 1.18316 0.07453 0.07298 0.41426 1.17427 0.81406 0.72215 0.72558 0.82030 0.91843 0.91486 0.07805 0.15084 0.23027 1.17426 0.81408 0.72453 0.71584 0.87378 0.86378 0.91834 0.11411 0.13562 0.16837 1.17426 0.81378 0.74788 0.37849 0.83912 0.88775 0.90048 0.16051 -0.04188 -0.09913 1.17430 0.81406 0.72735 0.71658 0.90875 0.81501 0.92194 0.17509 0.04772 0.23481 1.17432 0.81366 0.75196 0.48233 0.81119 0.90633 0.90309 0.11494 -0.10485 -0.03448 1.17434 0.81385 0.75734 0.37211 0.89447 0.78796 0.92469 -0.24111 0.23521 -0.15916 1.17438 0.81390 0.75889 0.36861 0.80780 0.86671 0.92204 0.09474 -0.04834 -0.25984 1.17429 0.81378 0.75264 0.43520 0.82410 0.90042 0.90696 0.05739 -0.21870 -0.07411 1.17439 0.81380 0.77024 0.35902 0.82875 0.95690 0.77049 0.15284 0.00436 0.04936 1.17433 0.81382 0.75341 0.55921 0.81506 0.91238 0.90860 0.20249 0.17170 0.04870 1.17436 0.81395 0.75311 0.55331 0.80870 0.90943 0.90798 0.22676 0.13507 0.17392 1.17428 0.81406 0.74348 0.53687 0.83614 0.89756 0.92309 0.21605 0.13547 0.16431 1.17433 0.81384 0.76661 0.30242 0.94415 0.84189 0.78477 -0.00516 0.18886 0.02245 1.17433 0.81384 0.74965 0.54811 0.95712 0.77408 0.90447 0.19882 0.20436 -0.03428 1.17435 0.81396 0.75265 0.54403 0.80921 0.92369 0.89755 0.22895 0.19801 0.10962 1.17435 0.81395 0.75328 0.54346 0.81756 0.88542 0.92795 0.21568 0.13883 0.10957 1.17436 0.81402 0.75248 0.53990 0.81492 0.87621 0.93879 0.19984 0.12525 0.22566 1.17437 0.81405 0.75352 0.53127 0.79746 0.90781 0.91934 0.17334 0.13190 0.07825 1.17437 0.81412 0.75275 0.52542 0.80686 0.89990 0.92082 0.19708 0.00099 0.16068 1.17425 0.81393 0.73714 0.66226 0.78251 0.89425 0.95739 -0.05466 0.27920 0.08317 1.17432 0.81395 0.74558 0.64045 0.93709 0.85560 0.81989 -0.00199 0.25830 -0.05533 1.17438 0.81410 0.75477 0.51726 0.80913 0.87184 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97479 1.01011 1.08726 0.93629 1.78461 1.80101 1.80170 0.22884 0.22792 0.22735 0.69084 0.89621 0.90968 0.62657 0.94519 0.94778 0.74383 1.22402 0.97464 1.01022 1.08801 0.93002 1.80156 1.80071 1.78525 0.22742 0.22799 0.22873 0.90789 0.89174 0.69991 0.94081 0.94668 0.63445 1.13230 0.85945 0.94642 0.90124 1.26629 1.13950 1.04934 0.49748 0.34775 0.30303 1.13230 0.85945 0.94798 0.89774 1.09905 1.27029 1.08821 0.28374 0.48418 0.35121 1.15945 0.83081 0.83081 0.77565 0.90130 0.89026 1.20199 0.07337 0.06395 0.42408 1.17426 0.81407 0.72301 0.72165 0.81845 0.91788 0.91881 0.07371 0.14391 0.23153 1.17426 0.81410 0.72628 0.69880 0.87031 0.87199 0.91604 0.10481 0.13199 0.16063 1.17430 0.81382 0.74609 0.40923 0.83518 0.88064 0.89161 0.16071 -0.04490 -0.10259 1.17430 0.81408 0.72755 0.70942 0.90987 0.81247 0.92359 0.17356 0.04154 0.23460 1.17436 0.81370 0.75082 0.50793 0.80652 0.89884 0.89525 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1.17441 0.81409 0.75377 0.53828 0.79382 0.90470 0.90661 0.17202 0.12125 0.08985 1.17440 0.81415 0.75293 0.53678 0.80371 0.89187 0.91286 0.20070 0.00555 0.15810 1.17442 0.81392 0.73560 0.70416 0.74141 0.87159 0.93978 -0.02041 0.25009 0.04798 1.17445 0.81395 0.74149 0.68575 0.92340 0.84028 0.78121 -0.02182 0.22537 -0.04064 1.17442 0.81413 0.75473 0.52882 0.80029 0.86655 0.93718 0.16591 0.05466 0.14330 1.17442 0.81414 0.75549 0.52222 0.80556 0.87418 0.92278 0.20562 0.12935 0.02369 1.17434 0.81405 0.74974 0.53352 0.91274 0.80471 0.91294 0.06618 0.19351 0.10797 1.17442 0.81417 0.75534 0.53638 0.80744 0.88160 0.91217 0.20507 0.16213 -0.01172 0.51301 0.24739 0.51102 0.23795 0.51004 0.23048 0.50967 0.24486 0.51311 0.25136 0.51225 0.28792 0.51546 0.19598 0.51542 0.24553 0.51340 0.27054 0.50523 0.19326 0.51643 0.24457 0.51560 0.23143 0.51605 0.24878 0.51613 0.25547 0.51614 0.25625 0.51603 0.25616 0.51607 0.25891 0.50690 0.21334 0.48425 0.15765 0.51590 0.25592 0.47382 0.16433 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 C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.063986 -0.063881 -0.442799 -0.414139 -0.151676 -0.537283 -0.469194 0.235925 -0.520975 0.192712 0.374539 0.479363 0.437611 0.112478 -0.376293 -0.460587 -0.422060 0.165556 -0.274940 -0.447662 -0.375899 -0.440843 -0.268776 -0.251046 -0.258531 -0.123447 -0.239983 -0.227461 -0.269702 -0.236995 0.239601 0.251031 0.259483 0.245465 0.235531 0.199833 0.288558 0.239054 0.216051 0.301510 0.238996 0.252978 0.235166 0.228400 0.227612 0.227809 0.225016 0.279757 0.358098 0.228184 0.361844 0.00000 -4.16597825e-01 6.93829812e-01 -9.07459893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0589 1.7635 -2.3065 3.0905 -184.4823 -170.0305 -179.6066 -2.4433 -4.5506 -8.2582 -6.4425 8.0093 -1.5668 -2.4433 -4.5506 -8.2582 -105.9265 13.5008 -137.3507 -135.7041 34.9213 -33.4956 -85.1319 6.3630 -77.5746 3.6079 -9436.7000 -5648.4075 -3764.6542 -218.9214 -605.1095 -194.2406 -278.9571 -496.4705 -195.7876 -2403.5055 -2055.6053 -1424.8106 -50.7627 -101.9116 -107.0203 0 -2088.8563972 6.851E-9 1.504E-5 -4.7898375,5.9547082,-1.1648707,-1.8165655,-3.383228,-6.1397628 C01 [X(C25H21Cl2N1O2)] -0.4165978 0.6938298 -0.9074599 @ 0.000007649 0.000007199 -0.000010479 0.000004336 0.000000876 0.000005006 -0.000008693 0.000007824 0.000011132 -0.000016033 -0.000013805 0.000038447 -0.000020718 0.000002800 -0.000004409 0.000031494 0.000000082 0.000008940 -0.000016794 -0.000016281 -0.000000813 -0.000003674 0.000015369 -0.000016367 -0.000007525 0.000004246 -0.000017147 -0.000004333 -0.000004639 0.000015372 0.000007538 0.000015386 -0.000032644 -0.000009103 -0.000025447 0.000013374 0.000004749 -0.000007991 -0.000008305 -0.000000814 -0.000015642 0.000020214 -0.000007288 0.000014594 0.000013095 0.000005725 -0.000009833 -0.000007645 -0.000005640 0.000017724 -0.000010772 0.000031735 0.000015760 -0.000032130 -0.000005252 -0.000014260 0.000063016 0.000001194 -0.000007928 0.000010883 0.000014711 0.000008594 -0.000001439 -0.000002052 0.000010069 -0.000004462 0.000008369 -0.000007129 -0.000002776 0.000001774 0.000008028 -0.000004339 -0.000054998 -0.000009695 -0.000011786 -0.000021573 0.000014239 -0.000075859 -0.000000279 -0.000000354 0.000001006 0.000000243 -0.000000974 0.000014731 0.000059899 0.000011696 0.000033904 0.000005051 0.000001118 -0.000002013 -0.000013257 -0.000006613 -0.000002781 -0.000008031 -0.000007972 0.000000052 0.000001725 0.000015412 -0.000004592 -0.000005120 0.000007260 -0.000003225 0.000006497 -0.000003390 -0.000002189 0.000012825 -0.000003940 0.000008071 -0.000001843 -0.000002923 0.000007468 -0.000001676 -0.000004402 0.000002219 -0.000004871 -0.000012581 0.000009329 0.000004251 0.000002561 -0.000002658 0.000002300 -0.000006752 0.000003882 -0.000002593 -0.000004122 -0.000003177 -0.000000740 -0.000006440 0.000010145 0.000005495 0.000003876 -0.000000877 0.000003804 0.000003053 -0.000000674 0.000005437 0.000001051 -0.000001490 0.000001969 -0.000000164 0.000008365 -0.000011576 0.000001802 -0.000012609 -0.000005363 -0.000006841 -0.000008624 0.000005991 0.000003498 0.000003205 0.000005078 0.000005997 -0.000015572 417.17899999999963 AuxInfo=1/0/N:30,27,28,24,23,21,22,20,15,16,17,19,29,9,7,6,12,13,11,26,10,8,25,14,18,2,1,5,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51ClClOONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8;s7;s9;s10;s3s8;s10;s13;s14s16;s4s11;s11;s13;s12;s12;s15;s20s23;s1s18;s2s19;s21;s22;s25s26;s27s28;s6;s6;s7;s7;s9;s9;s15;s16;s17;s19;s20;s21;s22;s23;s24;s27;s28;s29;s3;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000241485 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C25H21Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 417.17899999999963 0 1 AuxInfo=1/0/N:30,27,28,24,23,21,22,20,15,16,17,19,29,9,7,6,12,13,11,26,10,8,25,14,18,2,1,5,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51ClClOONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8;s7;s9;s10;s3s8;s10;s13;s14s16;s4s11;s11;s13;s12;s12;s15;s20s23;s1s18;s2s19;s21;s22;s25s26;s27s28;s6;s6;s7;s7;s9;s9;s15;s16;s17;s19;s20;s21;s22;s23;s24;s27;s28;s29;s3;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12882.inp" -scrdir="/scratch/" chk=000241485-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241485 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000041 0.085153 0.023924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.238892e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3084.8164346441 358 828 358 114 114 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 C25H21Cl2NO2 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 0 417.17899999999963 AuxInfo=1/0/N:30,27,28,24,23,21,22,20,15,16,17,19,29,9,7,6,12,13,11,26,10,8,25,14,18,2,1,5,3,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:51ClClOONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s8;s7;s9;s10;s3s8;s10;s13;s14s16;s4s11;s11;s13;s12;s12;s15;s20s23;s1s18;s2s19;s21;s22;s25s26;s27s28;s6;s6;s7;s7;s9;s9;s15;s16;s17;s19;s20;s21;s22;s23;s24;s27;s28;s29;s3;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1400118 0.0970484 0.0846098 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= 26565 NPrTT= 134077 LenC2= 22097 LenP2D= 66415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.14D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 337 338 339 340 341 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2088.42291771992 -2088.08104884296 0.341868876956 -2088.36149038588 -0.280441542916 -2088.62894211117 -0.267451725291 -2088.82302710362 -0.194084992447 -2088.84792113490 -0.024894031285 -2088.85551122619 -0.007590091293 -2088.85629744407 -0.000786217875 -2088.85650377750 -0.000206333426 -2088.85650870290 -0.000004925404 -2088.85633767946 0.000171023437 -2088.85635760487 -0.000019925407 -2088.85635316232 0.000004442548 -2088.85635846595 -0.000005303626 -2088.85635861174 -0.000000145796 -2088.85635861333 -0.000000001588 -2088.85635861346 -0.000000000128 -2088.85635861347 -0.000000000009 -2088.85635861 18 2.080352251359e+03 -1.107627249514e+04 3.822247450521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 408028 IEndB= 408028 NGot= 939524096 MDV= 939261231 LenX= 939261231 LenY= 939132626 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= 939523224 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 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= 2.78D-14 1.00D-09 XBig12= 8.22D+02 1.29D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 1.63D+02 2.08D+00. 153 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 1.14D+00 1.49D-01. 153 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 7.96D-04 1.87D-03. 123 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 1.99D-07 2.88D-05. 11 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 2.66D-11 3.99D-07. 3 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 7.04D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 749 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.180 15.591 286.524 24.102 35.135 337.977 465.853 35.126 521.927 58.981 119.516 770.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13764.900S 2018-01-15T23:25:25.000+01:00 -100.72736 -100.70263 -18.80662 -18.79903 -13.99507 -9.98804 -9.98049 -9.97170 -9.96993 -9.93434 -9.93108 -9.92398 -9.92315 -9.91870 -9.91782 -9.91709 -9.91703 -9.91467 -9.91440 -9.91327 -9.91293 -9.90627 -9.90579 -9.90547 -9.90473 -9.90436 -9.90269 -9.90242 -9.90219 -9.89643 -9.20617 -9.18160 -7.03164 -7.01862 -7.01778 -7.00743 -6.99354 -6.99331 -0.98829 -0.97585 -0.84490 -0.82584 -0.79602 -0.79412 -0.77484 -0.76005 -0.74530 -0.71542 -0.70641 -0.68826 -0.67301 -0.67025 -0.66983 -0.66102 -0.63499 -0.62276 -0.58119 -0.57031 -0.56390 -0.55720 -0.54522 -0.53630 -0.52577 -0.50909 -0.50679 -0.50030 -0.46533 -0.46391 -0.45685 -0.45188 -0.43533 -0.42802 -0.42160 -0.41796 -0.41218 -0.40558 -0.39751 -0.39706 -0.39137 -0.38577 -0.38312 -0.37507 -0.37185 -0.36794 -0.36297 -0.35883 -0.35298 -0.35015 -0.34580 -0.33885 -0.33352 -0.33084 -0.32866 -0.32687 -0.31768 -0.31373 -0.31130 -0.31020 -0.30123 -0.29738 -0.29674 -0.29442 -0.28554 -0.27300 -0.26881 -0.26729 -0.24757 -0.23392 -0.22575 -0.21981 -0.21264 -0.20446 -0.18635 -0.16877 -0.07160 -0.05703 -0.04899 -0.04231 -0.03995 -0.03654 -0.03616 -0.00893 -0.00221 0.02535 0.04158 0.04934 0.07636 0.08305 0.08730 0.08969 0.10235 0.10627 0.11197 0.11753 0.12017 0.12555 0.12709 0.13112 0.13450 0.13568 0.14068 0.14261 0.14356 0.14773 0.15019 0.15538 0.16284 0.16660 0.17257 0.17594 0.18338 0.18578 0.19057 0.19870 0.19898 0.20623 0.21288 0.22109 0.22786 0.23058 0.23445 0.24030 0.24423 0.24473 0.25332 0.25913 0.26387 0.26659 0.26941 0.27279 0.28010 0.28158 0.29211 0.29998 0.30177 0.30943 0.31022 0.32127 0.32720 0.33039 0.33358 0.33826 0.33957 0.34157 0.34826 0.34957 0.35364 0.35519 0.36177 0.36555 0.36678 0.37025 0.37323 0.37463 0.37955 0.38507 0.38748 0.38893 0.39185 0.39355 0.39528 0.39967 0.40479 0.40502 0.40663 0.41154 0.41535 0.42134 0.42375 0.43316 0.43569 0.44051 0.44282 0.45158 0.45930 0.46153 0.46735 0.46914 0.47846 0.48103 0.49162 0.49497 0.50110 0.50759 0.51695 0.52241 0.52632 0.53535 0.54247 0.54840 0.56395 0.57277 0.57426 0.58353 0.58802 0.59764 0.60731 0.61269 0.61564 0.62503 0.62606 0.64000 0.65018 0.65483 0.66176 0.66606 0.67437 0.68331 0.68955 0.69385 0.69737 0.70414 0.71494 0.71579 0.72601 0.73714 0.74046 0.75226 0.76338 0.77657 0.78119 0.79726 0.81602 0.81988 0.82871 0.84313 0.85223 0.85765 0.87445 0.88277 0.90162 0.90824 0.91161 0.92147 0.93188 0.94604 0.95245 0.95787 0.97615 0.98439 0.98660 0.99723 1.00450 1.00699 1.01742 1.03243 1.05605 1.06549 1.08314 1.09486 1.10680 1.11878 1.12829 1.13132 1.14582 1.15551 1.16696 1.17387 1.18189 1.19427 1.19862 1.23153 1.24052 1.25704 1.26443 1.28761 1.30296 1.32513 1.34443 1.36557 1.38183 1.41443 1.42261 1.47348 1.49978 1.50638 1.56708 1.64163 1.71853 1.75022 5.85344 5.87808 5.89004 5.89712 5.91272 5.91683 8.77734 8.85388 22.27938 22.30347 22.33370 22.48090 22.51162 22.53815 22.55738 22.56479 22.57610 22.58909 22.60646 22.61859 22.64581 22.65785 22.67146 22.67672 22.68315 22.69327 22.70978 22.71521 22.73990 22.78185 22.78524 22.79265 22.80975 31.55031 41.50828 41.52334 217.67320 217.76542 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 C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.063949 -0.063868 -0.442781 -0.414142 -0.151788 -0.537004 -0.469066 0.235535 -0.520938 0.192877 0.374503 0.479689 0.437850 0.112229 -0.376217 -0.460721 -0.421781 0.165549 -0.274845 -0.447872 -0.376077 -0.441000 -0.268809 -0.251061 -0.258618 -0.123472 -0.239921 -0.227400 -0.269610 -0.237074 0.239576 0.250958 0.259489 0.245456 0.235456 0.199832 0.288504 0.239108 0.216045 0.301415 0.239061 0.253018 0.235199 0.228402 0.227613 0.227781 0.224988 0.279724 0.358105 0.228207 0.361845 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 29 30 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.063949 -0.063868 -0.084676 -0.052297 -0.151788 -0.046470 0.035878 0.235535 -0.085650 0.192877 0.374503 0.479689 0.437850 0.112229 -0.087713 -0.221613 -0.205735 0.165549 0.026570 -0.208810 -0.123059 -0.205801 -0.040407 -0.023449 -0.258618 -0.123472 -0.012141 -0.002412 0.010114 -0.008867 0.00000 4.49964066e-01 -7.65098474e-01 -8.30998417e-01 2.84179728e+02 1.55912232e+01 2.86523859e+02 2.41015314e+01 3.51354122e+01 3.37976932e+02 -7.7601 -4.5210 -3.0761 -0.0006 0.0007 0.0010 12.5067 14.2076 15.5406 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 12.1189 14.1278 15.4017 23.7459 32.9918 47.3599 65.9490 73.9548 93.1461 96.3550 107.7929 134.0128 141.5965 176.9387 185.4498 208.7212 214.8708 232.5329 277.1175 283.3528 308.0514 318.2297 320.0769 332.4831 336.3886 348.6722 354.9657 371.4670 389.3983 395.5029 405.3249 423.5129 428.3007 451.2138 479.2657 488.7030 507.2785 517.2978 530.8428 545.5360 552.7643 555.6515 590.0272 609.6287 616.1152 617.2493 660.6370 689.2313 702.4177 706.1847 709.9325 724.1295 748.9085 756.8613 782.2772 807.5914 809.9113 817.4271 836.2170 848.0253 857.4676 860.6591 878.1328 878.5440 901.0499 916.2513 924.8894 939.6200 960.8496 967.3980 971.3656 979.8898 990.8432 992.7729 996.7087 1009.0705 1025.3540 1034.4638 1057.5543 1067.5915 1081.2079 1099.8645 1112.6948 1126.6760 1146.1907 1162.8506 1171.1945 1174.1074 1184.2015 1191.3820 1204.3254 1214.8364 1217.6875 1229.5605 1231.6369 1239.8318 1242.3344 1259.6109 1277.9789 1286.7084 1323.2721 1355.0600 1359.1457 1366.6256 1374.6244 1386.2734 1387.4104 1405.3556 1408.0209 1426.1105 1437.1771 1439.3553 1444.9970 1464.7386 1468.2788 1471.3566 1483.3553 1486.5009 1516.7773 1578.6833 1590.7286 1593.3427 1597.9561 1609.4935 1613.2811 1636.7143 2867.7465 2930.4880 2935.0527 3016.1908 3019.9911 3025.1573 3109.2018 3115.1611 3119.7831 3122.3121 3133.1791 3134.7087 3142.1727 3145.4960 3155.5230 3162.2829 3168.5007 3171.0101 3186.4353 3495.5709 3586.9087 9.8068 6.3374 6.9188 7.5563 5.2074 4.1339 5.7623 6.6261 5.4584 6.4251 6.7526 5.1495 8.1561 6.9601 6.6222 4.4779 5.0965 4.0613 4.5581 3.5900 5.3282 3.9593 1.2054 2.3418 5.9368 2.5991 13.9753 4.5907 5.2089 4.1121 2.8349 3.1739 7.0361 1.1030 3.5365 3.9300 3.8966 4.9846 3.4640 4.1835 4.6577 4.3407 5.1762 4.7080 5.2012 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1.9795 1.9368 1.6561 1.2306 13.2784 10.1442 6.3124 12.1755 3.4845 0.2205 0.7604 5.4945 81.7167 13.7395 26.7395 52.2802 2.0759 69.8228 21.2664 7.4311 66.4350 13.3632 18.9277 4.9522 23.7195 0.6648 4.9270 3.0065 28.5333 14.6056 17.6262 4.1612 0.8667 28.3167 6.3767 18.8443 0.4551 0.7904 0.6293 0.1111 53.3415 7.5502 8.8234 15.0280 13.2980 27.3411 34.9719 15.3706 117.3875 50.6285 22.6802 0.0511 1.3779 1.3515 30.0126 11.5090 9.3718 89.0835 3.4950 33.4726 37.7317 100.4027 26.9895 5.2537 15.4133 2.4639 6.8395 6.2626 15.3818 4.8151 16.0671 53.6496 15.5292 16.0537 3.1465 2.9067 12.9109 109.1289 1.0139 10.2554 4.8355 13.2192 8.0230 35.6610 12.4836 8.7910 0.6201 20.2592 8.5196 2.3686 27.6268 87.9926 21.6834 53.1951 12.7349 13.1406 8.9358 12.0768 5.9698 1.9731 0.8498 16.9539 14.7580 25.5724 38.8763 26.4248 23.3002 8.8754 8.0211 0.7885 62.6850 41.6755 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.28 -0.07 0.04 -0.22 0.04 -0.03 -0.12 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