Gaussian 09 GINC-KIMIK2077 CBGUSER 000183191 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 363.73059999999975 0 1 AuxInfo=1/0/N:27,28,6,7,25,4,26,10,18,21,15,22,17,19,13,20,5,3,8,14,23,16,9,11,12,24,1,2/CRV:1.3,2.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1/rA:47ClO1CCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s2s3;s7s9;s8;s11;s11;s12;s5;s12;s8;s13s15;s14s17;s14;s13;s16s21;s20;s1s16s23;s20;s23;s25;s26s27;s3;s4;s4;s6;s6;s7;s7;s10;s10;s15;s17;s18;s19;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29850.inp" -scrdir="/scratch/" chk=000183191.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 000183191 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 35 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 25 25 26 26 27 27 28 24 9 4 5 9 29 6 30 31 8 15 7 32 33 10 34 35 11 17 10 36 37 12 13 14 16 18 21 19 20 18 38 22 24 19 39 40 41 23 25 22 42 43 24 26 27 44 28 45 28 46 47 1.7272 1.2078 1.5443 1.5101 1.5311 1.1267 1.5324 1.1077 1.108 1.4252 1.3912 1.5339 1.107 1.1074 1.5319 1.1071 1.1087 1.4196 1.4439 1.5181 1.1074 1.1098 1.4469 1.4287 1.4042 1.4474 1.3927 1.4566 1.4429 1.4424 1.4038 1.0938 1.4583 1.3802 1.3593 1.0927 1.0898 1.0925 1.4204 1.4299 1.3498 1.0908 1.0916 1.4313 1.4303 1.3731 1.0917 1.3738 1.0909 1.4219 1.0891 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 4 4 5 5 9 3 3 3 6 6 30 3 3 8 4 4 4 7 7 32 6 6 6 10 10 34 5 5 11 2 2 3 7 7 7 9 9 36 8 8 12 11 11 14 11 11 18 12 12 19 5 5 18 12 12 22 8 8 19 13 13 15 14 14 17 14 14 23 13 13 22 16 16 21 20 20 24 1 1 16 20 20 27 23 23 28 25 25 28 26 26 27 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 5 9 29 9 29 29 6 30 31 30 31 31 8 15 15 7 32 33 32 33 33 10 34 35 34 35 35 11 17 17 3 10 10 9 36 37 36 37 37 12 13 13 14 16 16 18 21 21 19 20 20 18 38 38 22 24 24 19 39 39 15 40 40 17 41 41 23 25 25 22 42 42 21 43 43 24 26 26 16 23 23 27 44 44 28 45 45 28 46 46 27 47 47 109.6933 108.9512 108.2991 115.0759 108.8617 105.7106 111.3194 109.3532 109.6483 110.3211 110.3587 105.682 120.0182 120.468 119.4842 111.3044 110.1289 109.694 110.0165 109.8026 105.7447 111.6546 110.1175 109.8784 109.6286 109.547 105.8481 119.5549 122.5304 117.9147 124.3839 121.3622 114.2491 110.9754 110.7476 110.3476 109.5703 109.5145 105.5396 120.2776 119.7152 120.0071 120.1929 119.5397 120.2675 119.5736 118.89 121.5364 118.5531 120.1805 121.2663 121.1856 119.9818 118.8129 118.4576 118.5269 123.0156 121.5631 117.8416 120.5946 120.4848 120.3442 119.1707 121.4971 117.8995 120.6033 119.6781 121.6771 118.6449 121.592 117.1687 121.2392 121.5131 118.1055 120.3814 118.3543 119.2017 122.444 119.3811 117.6262 122.9927 121.0802 118.5721 120.3476 120.6732 119.7022 119.6246 120.1137 120.8994 118.9869 120.2864 120.7548 118.9588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 5 5 5 9 9 9 29 29 29 4 4 9 9 29 29 4 4 5 5 29 29 3 3 3 30 30 30 31 31 31 3 3 15 15 3 3 8 8 4 4 4 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 5 5 17 17 5 5 11 11 2 2 2 3 3 3 8 8 13 13 8 8 12 12 11 11 16 16 11 11 14 14 11 11 21 21 11 11 18 18 12 12 20 20 12 12 19 19 5 5 38 38 12 12 24 24 12 12 22 22 8 8 39 39 14 14 25 25 14 14 23 23 13 13 42 42 20 20 26 26 20 20 24 24 20 20 44 44 23 23 45 45 25 25 46 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 17 17 17 17 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 24 24 24 24 19 19 19 19 23 23 23 23 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 6 30 31 6 30 31 6 30 31 8 15 8 15 8 15 2 10 2 10 2 10 7 32 33 7 32 33 7 32 33 11 17 11 17 18 38 18 38 10 34 35 10 34 35 10 34 35 9 36 37 9 36 37 9 36 37 12 13 12 13 19 39 19 39 7 36 37 7 36 37 14 16 14 16 18 21 18 21 19 20 19 20 22 24 22 24 15 40 15 40 22 42 22 42 17 41 17 41 23 25 23 25 13 40 13 40 21 43 21 43 1 23 1 23 14 41 14 41 24 26 24 26 27 44 27 44 16 43 16 43 1 16 1 16 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 177.493 55.339 -60.1033 -55.7196 -177.8736 66.6841 58.8061 -63.3479 -178.7902 -94.1099 83.9018 142.6388 -39.3495 24.2289 -157.7594 -125.7303 55.0572 -2.0851 178.7024 118.0737 -61.1388 57.097 -65.1947 178.8195 178.6894 56.3977 -59.5881 -64.8961 172.8122 56.8264 177.7911 -2.1855 -0.2402 179.7832 -178.1553 3.4766 -0.133 -178.5011 -55.0072 -177.0358 66.7519 67.3495 -54.6792 -170.8915 -176.6665 61.3048 -54.9075 52.5249 -69.4023 174.1081 174.8345 52.9074 -63.5823 -69.4252 168.6477 52.158 -179.5984 0.3307 0.3792 -179.6917 179.6115 -0.6934 -0.3653 179.3297 126.8445 -110.5439 4.7745 -53.9166 68.695 -175.9866 -0.0787 179.8896 179.9924 -0.0393 -0.0509 179.9043 179.8784 -0.1664 -0.2463 179.8528 179.7857 -0.1152 0.2106 -179.8206 -179.8211 0.1476 -0.3224 179.4704 179.7236 -0.4836 0.2051 -179.7117 -179.8406 0.2425 0.2687 -179.6246 -179.8315 0.2752 0.0188 -179.9783 -179.8794 0.1234 0.4201 -179.3751 178.8068 -0.9884 -0.1792 179.7444 179.8535 -0.2229 179.906 -0.0855 -0.1268 179.8818 0.0418 179.9322 -179.6449 0.2455 0.0438 -179.9795 -179.959 0.0177 179.9828 -0.0488 -0.0143 179.954 -0.0297 -179.9516 179.8838 -0.0382 179.9993 -0.0091 0.0234 -179.9851 -0.0081 -179.9879 179.9676 -0.0122 0.0009 179.982 -179.9669 0.0142 -0.0055 -179.9852 179.9743 -0.0054 0.0093 179.9893 -179.9722 0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 22155 NPrTT= 113219 LenC2= 18195 LenP2D= 56614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.48D-05 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00498 0.00532 0.00621 0.01463 0.01582 0.01607 0.01637 0.01655 0.01673 0.01692 0.01711 0.01720 0.01729 0.01764 0.01838 0.01881 0.01890 0.01950 0.01955 0.01972 0.01984 0.02009 0.02033 0.02064 0.02070 0.02104 0.02109 0.02118 0.02166 0.02208 0.02227 0.02249 0.02268 0.02294 0.03501 0.04051 0.04179 0.04443 0.04790 0.04999 0.05473 0.05564 0.06043 0.06680 0.07143 0.08041 0.08133 0.08207 0.08594 0.08947 0.10481 0.12103 0.14209 0.14850 0.15350 0.15988 0.16000 0.16000 0.16002 0.16011 0.16026 0.16076 0.16130 0.16345 0.16754 0.19671 0.21915 0.22001 0.22374 0.22550 0.22607 0.22716 0.24334 0.24511 0.24693 0.24782 0.24924 0.25028 0.25280 0.25856 0.26757 0.27068 0.27317 0.28014 0.28526 0.28891 0.29475 0.29944 0.30936 0.31256 0.32604 0.32655 0.32740 0.32809 0.32855 0.32878 0.32889 0.32923 0.32990 0.33535 0.34397 0.34539 0.34593 0.34642 0.34715 0.34761 0.34832 0.34884 0.34914 0.35007 0.35170 0.36732 0.37104 0.37740 0.38240 0.38758 0.38894 0.39014 0.39835 0.40513 0.41102 0.41236 0.42087 0.43342 0.44803 0.45437 0.46751 0.47943 0.48356 0.49984 0.50744 0.52240 0.53341 0.93546 RFO step: Lambda=-5.44611430D-09. 1 2 3 0.00141546 0.00000118 0.00000000 0.00000071 0.00000002 0.00000002 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 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 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2.09354 2.72026 2.66951 2.91826 2.09700 2.09152 2.94030 2.09005 2.09412 2.73702 2.72597 2.89033 2.09690 2.08489 2.73107 2.72443 2.70795 2.76046 2.67374 2.73390 2.71950 2.74461 2.66075 2.06616 2.73867 2.65762 2.61778 2.06725 2.07117 2.06562 2.74425 2.70803 2.60238 2.07126 2.06501 2.70281 2.71240 2.63937 2.06605 2.63442 2.06546 2.69801 2.06983 2.06959 1.94859 1.89304 1.84597 2.01370 1.92824 1.82308 1.95662 1.88963 1.89815 1.93373 1.91995 1.86292 2.13297 2.07411 2.07551 1.94486 1.90996 1.91357 1.90921 1.92186 1.86252 1.93702 1.93174 1.91343 1.90955 1.90457 1.86599 2.09160 2.14819 2.04337 2.16554 2.12361 1.99393 1.93629 1.89706 1.94803 1.89855 1.89549 1.88722 2.10706 2.08516 2.09096 2.10233 2.08341 2.09744 2.08234 2.08294 2.11790 2.05553 2.09784 2.12982 2.12222 2.08100 2.07965 2.07755 2.06057 2.14506 2.12764 2.09134 2.06420 2.10946 2.07991 2.09376 2.13038 2.08776 2.06505 2.08932 2.13835 2.05552 2.11977 2.06398 2.09943 2.11173 2.06575 2.10570 2.05884 2.08350 2.14085 2.06587 2.05495 2.16236 2.12574 2.08862 2.06883 2.11201 2.07175 2.09942 2.09529 2.09501 2.09289 2.09431 2.09564 2.09324 3.09639 0.95801 -1.05989 -0.94904 -3.08742 1.17786 0.99831 -1.14007 3.12521 -1.81787 1.28616 2.29366 -0.88549 0.23123 -2.94793 -2.17345 0.95199 0.02691 -3.13084 2.14710 -1.01065 0.98713 -1.12665 3.11930 3.10027 0.98650 -1.05075 -1.12726 3.04215 1.00491 3.11471 -0.01857 0.01071 -3.12257 -3.11512 0.05363 -0.00984 -3.12427 -0.96725 -3.09101 1.13797 1.14696 -0.97680 -3.03101 -3.09463 1.06481 -0.98940 0.94399 -1.14276 3.06051 3.08067 0.99392 -1.08599 -1.16647 3.02997 0.95006 3.13677 -0.00222 -0.01265 3.13155 -3.14042 0.00202 0.00927 -3.13147 2.15958 -2.03774 0.01245 -0.96628 1.11958 -3.11342 0.00742 -3.13392 -3.13679 0.00506 -0.00739 3.13465 3.13679 -0.00436 0.00167 -3.14018 -3.14018 0.00115 -0.00201 3.13938 3.13984 -0.00196 0.00855 3.13905 -3.13350 -0.00299 0.00051 -3.13807 -3.14063 0.00397 -0.00525 3.13709 3.13660 -0.00424 0.00052 3.14141 -3.14134 -0.00045 0.00015 -3.13026 3.11460 -0.01581 -0.00184 3.13940 3.13997 -0.00197 -3.14030 0.00114 0.00108 -3.14067 -0.00037 3.14048 3.14038 -0.00195 -0.00133 3.14026 3.14093 -0.00067 -3.14072 -0.00002 0.00019 3.14089 0.00261 -3.13863 3.14113 -0.00011 -3.14125 0.00049 0.00034 -3.14110 0.00063 -3.14065 -3.14097 0.00095 0.00034 3.14139 -3.14037 0.00068 -0.00009 -3.14136 3.14118 -0.00009 -0.00039 3.14087 -3.14144 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.006058 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.429398e-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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 23 23 25 25 26 26 27 27 28 24 9 4 5 9 29 6 30 31 8 15 7 32 33 10 34 35 11 17 10 36 37 12 13 14 16 18 21 19 20 18 38 22 24 19 39 40 41 23 25 22 42 43 24 26 27 44 28 45 28 46 47 1.8377 1.2576 1.5741 1.5212 1.5483 1.1081 1.5445 1.106 1.1079 1.4395 1.4126 1.5443 1.1097 1.1068 1.5559 1.106 1.1082 1.4484 1.4425 1.5295 1.1096 1.1033 1.4452 1.4417 1.433 1.4608 1.4149 1.4467 1.4391 1.4524 1.408 1.0933 1.4493 1.4064 1.3853 1.0939 1.096 1.0931 1.4522 1.433 1.3771 1.0961 1.0928 1.4303 1.4353 1.3967 1.0933 1.3941 1.093 1.4277 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 4 4 4 5 5 9 3 3 3 6 6 30 3 3 8 4 4 4 7 7 32 6 6 6 10 10 34 5 5 11 2 2 3 7 7 7 9 9 36 8 8 12 11 11 14 11 11 18 12 12 19 5 5 18 12 12 22 8 8 19 13 13 15 14 14 17 14 14 23 13 13 22 16 16 21 20 20 24 1 1 16 20 20 27 23 23 28 25 25 28 26 26 27 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 5 9 29 9 29 29 6 30 31 30 31 31 8 15 15 7 32 33 32 33 33 10 34 35 34 35 35 11 17 17 3 10 10 9 36 37 36 37 37 12 13 13 14 16 16 18 21 21 19 20 20 18 38 38 22 24 24 19 39 39 15 40 40 17 41 41 23 25 25 22 42 42 21 43 43 24 26 26 16 23 23 27 44 44 28 45 45 28 46 46 27 47 47 111.6401 108.4626 105.7683 115.3895 110.4766 104.4487 112.1083 108.2677 108.7539 110.7935 110.0064 106.736 122.1998 118.8484 118.9169 111.4322 109.4326 109.6389 109.3894 110.1149 106.7152 110.9823 110.6809 109.6329 109.4091 109.1231 106.9141 119.8411 123.0806 117.0766 124.0801 121.67 114.2434 110.9411 108.6955 111.613 108.7789 108.6017 108.1308 120.7257 119.471 119.8032 120.4543 119.3704 120.1752 119.3085 119.3439 121.3476 117.7736 120.1972 122.0292 121.5928 119.2341 119.1551 119.0349 118.0611 122.9041 121.9048 119.8244 118.2708 120.8654 119.1704 119.9612 122.0612 119.6195 118.3193 119.709 122.5185 117.7725 121.4534 118.257 120.2894 120.9935 118.3579 120.6486 117.9627 119.3769 122.6604 118.3678 117.7375 123.8947 121.7956 119.6695 118.5349 121.0088 118.7021 120.289 120.0514 120.0349 119.9137 119.9947 120.0718 119.9334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 5 5 5 9 9 9 29 29 29 4 4 9 9 29 29 4 4 5 5 29 29 3 3 3 30 30 30 31 31 31 3 3 15 15 3 3 8 8 4 4 4 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 5 5 17 17 5 5 11 11 2 2 2 3 3 3 8 8 13 13 8 8 12 12 11 11 16 16 11 11 14 14 11 11 21 21 11 11 18 18 12 12 20 20 12 12 19 19 5 5 38 38 12 12 24 24 12 12 22 22 8 8 39 39 14 14 25 25 14 14 23 23 13 13 42 42 20 20 26 26 20 20 24 24 20 20 44 44 23 23 45 45 25 25 46 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 17 17 17 17 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 24 24 24 24 19 19 19 19 23 23 23 23 25 25 25 25 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 6 30 31 6 30 31 6 30 31 8 15 8 15 8 15 2 10 2 10 2 10 7 32 33 7 32 33 7 32 33 11 17 11 17 18 38 18 38 10 34 35 10 34 35 10 34 35 9 36 37 9 36 37 9 36 37 12 13 12 13 19 39 19 39 7 36 37 7 36 37 14 16 14 16 18 21 18 21 19 20 19 20 22 24 22 24 15 40 15 40 22 42 22 42 17 41 17 41 23 25 23 25 13 40 13 40 21 43 21 43 1 23 1 23 14 41 14 41 24 26 24 26 27 44 27 44 16 43 16 43 1 16 1 16 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 177.4011 54.8805 -60.7347 -54.3724 -176.893 67.4918 57.1962 -65.3245 179.0604 -104.0408 73.7879 131.5278 -50.6436 13.3606 -168.8107 -124.5386 54.5423 1.534 -179.385 123.0114 -57.9077 56.5568 -64.5531 178.7211 177.6321 56.5222 -60.2036 -64.5885 174.3015 57.5757 178.4457 -1.07 0.6185 -178.8972 -178.4733 3.0829 -0.5724 -179.0162 -55.4205 -177.1019 65.1987 65.7146 -55.9668 -173.6662 -177.3097 61.0089 -56.6905 54.0899 -65.4733 175.3546 176.5124 56.9493 -62.2228 -66.8305 173.6064 54.4343 179.7297 -0.1243 -0.726 179.42 -179.9403 0.1107 0.5314 -179.4175 123.7399 -116.7468 0.7204 -55.3656 64.1476 -178.3852 0.4267 -179.5595 -179.7199 0.2939 -0.4296 179.5986 179.7151 -0.2568 0.0946 -179.9257 -179.9193 0.0604 -0.1137 179.8779 179.9001 -0.1084 0.4926 179.859 -179.5362 -0.1698 0.0336 -179.7944 -179.9376 0.2344 -0.3009 179.7409 179.7197 -0.2385 0.034 179.9953 -179.9871 -0.0258 0.0137 -179.3477 178.4587 -0.9027 -0.1096 179.8725 179.8994 -0.1186 -179.9292 0.0646 0.0619 -179.9442 -0.021 179.9377 179.9287 -0.1126 -0.0776 179.9264 179.9592 -0.0368 -179.9516 -0.002 0.0105 179.9601 0.1507 -179.8309 179.9753 -0.0064 -179.9782 0.028 0.0177 -179.9762 0.0347 -179.9475 -179.9612 0.0566 0.019 179.989 -179.9312 0.0389 -0.0051 -179.9871 179.9769 -0.0052 -0.022 179.9601 -179.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.73059999999975 AuxInfo=1/0/N:27,28,6,7,25,4,26,10,18,21,15,22,17,19,13,20,5,3,8,14,23,16,9,11,12,24,1,2/CRV:1.3,2.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1/rA:47ClO1CCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s2s3;s7s9;s8;s11;s11;s12;s5;s12;s8;s13s15;s14s17;s14;s13;s16s21;s20;s1s16s23;s20;s23;s25;s26s27;s3;s4;s4;s6;s6;s7;s7;s10;s10;s15;s17;s18;s19;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.094203 0.000000 9.001868 2.427259 0.000000 9.602921 3.492420 1.544350 0.000000 7.644316 2.877509 1.510107 2.497445 0.000000 11.002448 4.065378 2.540522 1.532443 3.863809 0.000000 11.923812 3.484565 2.984514 2.531663 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8.401209 10.215709 10.552768 11.720886 10.700116 10.352210 10.730178 6.800248 7.302787 4.792604 6.871711 2.487001 0.000000 6.267656 8.689822 6.962960 7.685801 6.452737 8.475282 9.466598 5.111742 8.148875 8.916366 5.171316 4.192379 6.551006 2.768632 7.558695 4.986503 3.977364 7.605890 2.653778 2.190877 7.051797 6.414075 3.467245 4.655265 1.093308 3.917105 2.145920 3.429484 6.271819 7.074824 8.491466 7.887763 9.136959 10.107123 10.206928 8.379716 9.812401 8.556576 4.378730 8.627220 1.956807 8.147040 7.126659 0.000000 2.593398 11.186266 9.941588 10.711010 8.763230 11.955763 12.898842 7.386295 11.083460 12.297885 6.377050 4.954520 7.020794 4.690405 9.193809 4.147316 7.160946 8.434441 5.981330 3.477037 6.451173 5.126213 2.182130 2.743108 3.917065 1.092994 3.438674 2.162195 9.714567 10.089359 11.112485 11.725056 12.564320 13.784011 13.332136 12.089891 13.088967 10.279116 8.098991 9.053074 6.203195 7.259748 4.998040 5.010097 0.000000 6.466211 11.062309 9.408999 10.110074 8.800464 10.909937 11.929213 7.405548 10.585480 11.370143 7.188086 5.947477 8.440407 4.691830 9.802241 6.244085 6.393220 9.651700 5.026121 3.461543 8.617267 7.673002 3.942574 5.372362 2.163762 3.432952 1.095305 2.190390 8.737379 9.441847 10.882212 10.299868 11.526131 12.551557 12.669578 10.806976 12.246602 10.842228 6.845761 10.597502 4.423917 9.673535 8.106884 2.467222 4.340787 0.000000 5.051717 12.149228 10.680666 11.421208 9.764588 12.451276 13.460589 8.325541 11.861335 12.869245 7.670946 6.245656 8.640490 5.414162 10.493598 5.938087 7.670878 10.004574 6.309355 3.961922 8.389621 7.181055 3.455184 4.672589 3.435913 2.161699 2.190501 1.095181 10.208505 10.741903 12.022336 12.006220 13.058155 14.212577 14.065003 12.458447 13.711304 11.582708 8.387311 10.787748 6.087991 9.324133 7.273688 4.326677 2.494121 2.520437 0.000000 0.3659054 0.0859916 0.0726592 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= 307 307 307 307 307 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 22155 NPrTT= 113219 LenC2= 18066 LenP2D= 56020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.26D-05 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 304 304 304 304 307 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1535.51199078727 -1535.41319315367 0.098797633592 -1535.73081082062 -0.317617666947 -1535.89610670739 -0.165295886771 -1535.94546104051 -0.049354333121 -1535.95965288810 -0.014191847592 -1535.96306566305 -0.003412774941 -1535.96325459150 -0.000188928456 -1535.96331221193 -0.000057620426 -1535.96333513653 -0.000022924600 -1535.96335831346 -0.000023176935 -1535.96337601387 -0.000017700405 -1535.96336957964 0.000006434226 -1535.96336675743 0.000002822207 -1535.96330569179 0.000061065644 -1535.96315670619 0.000148985597 -1535.96321459326 -0.000057887068 -1535.96321356369 0.000001029570 -1535.96321471636 -0.000001152668 -1535.96321473412 -0.000000017762 -1535.96321473555 -0.000000001428 -1535.96321473574 -0.000000000194 -1535.96321473577 -0.000000000025 -1535.96321473569 0.000000000082 -1535.96321474 24 1.530410714416e+03 -8.660156283953e+03 3.060579577787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 402653184 MDV= 402435043 LenX= 402435043 LenY= 402328326 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. -8.31593076e-01 -1.31713224e+00 -7.77618692e-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 17 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035447793 0.032630906 -0.000821897 -0.004391380 0.061752066 0.045532824 0.009699612 -0.003600381 0.004634327 0.000995926 -0.005451389 -0.010698429 -0.002428900 -0.011396672 0.004319880 -0.002972430 -0.003065240 -0.008881699 -0.008802733 -0.005630998 -0.006672344 -0.002477353 -0.009661104 0.000804786 0.000755761 -0.055985802 -0.030739450 -0.010585134 -0.002072324 0.009382291 0.014180200 0.001689754 -0.001168641 -0.009038750 0.012881849 0.000511416 0.017470833 0.007176257 -0.000043499 -0.001979811 -0.016475698 -0.000218795 -0.008599298 0.013400840 -0.001035325 -0.018821759 0.012477042 0.001008451 -0.021063901 0.006482624 0.000405731 -0.010817626 0.004922004 -0.000458224 0.021788525 -0.005560546 -0.000814702 -0.009972428 -0.010697949 0.000220012 -0.026924149 0.001501240 0.001031087 0.024570108 -0.008308703 -0.001025769 0.008182149 0.008196573 -0.000164418 -0.008197306 -0.028664978 -0.000165310 -0.015855091 0.004051271 0.000696896 0.001579141 0.013549547 0.000149628 0.013188433 -0.008821223 -0.000626608 0.005674212 -0.013077469 -0.000410509 -0.008419210 0.008302574 -0.004268919 0.000276884 0.000185033 0.001215844 -0.000814910 0.000389126 0.001466049 0.001194417 -0.000709520 0.002128743 -0.000256661 0.000238811 -0.000163329 -0.000089715 -0.000028795 0.000094384 0.001518960 0.000651304 0.000090928 0.002991303 -0.002028654 -0.002438074 0.003924424 0.001769676 -0.000996276 0.001857306 -0.000635267 -0.000809843 0.002877414 -0.003404776 -0.000948713 0.000585820 0.004310446 -0.000003231 -0.004121631 -0.000378809 0.000214588 0.000173512 0.003821932 0.000051995 0.001087233 0.000532913 -0.000059093 0.002308775 -0.002471620 -0.000145343 0.000071114 0.001856641 0.000045191 0.000000914 -0.004452218 -0.000067692 0.004229408 -0.000190292 -0.000158920 0.061752066 0.011958957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1535.98062737562 -1535.98065230791 -0.000024932285 -1535.98065205655 0.000000251351 -1535.98065240803 -0.000000351477 -1535.98065247623 -0.000000068201 -1535.98065248615 -0.000000009916 -1535.98065248803 -0.000000001885 -1535.98065248814 -0.000000000107 -1535.98065248815 -0.000000000009 -1535.98065249 9 1.529138480359e+03 -8.590818190646e+03 3.026650793906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341384 IEndB= 341384 NGot= 402653184 MDV= 402435043 LenX= 402435043 LenY= 402328326 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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-9.926494 -9.924861 -9.923376 -9.921647 -9.919218 -9.914427 -9.914357 -9.913632 -9.913615 -9.913559 -9.913079 -9.912468 -9.911707 -9.911291 -9.910075 -9.909926 -9.909063 -9.908053 -9.905659 -9.183944 -7.009378 -6.996132 -6.995807 -0.957314 -0.827378 -0.803215 -0.781431 -0.774014 -0.758389 -0.753288 -0.718997 -0.708274 -0.698242 -0.682239 -0.677612 -0.665830 -0.663254 -0.634388 -0.590864 -0.580873 -0.572881 -0.569548 -0.549351 -0.541245 -0.537095 -0.511774 -0.489595 -0.485741 -0.469350 -0.463572 -0.451349 -0.442522 -0.430684 -0.423770 -0.417519 -0.412420 -0.402464 -0.399812 -0.398844 -0.390135 -0.384168 -0.381189 -0.378422 -0.377132 -0.365258 -0.363625 -0.356121 -0.353774 -0.352013 -0.347974 -0.343110 -0.329099 -0.326729 -0.322406 -0.316965 -0.313779 -0.306018 -0.302055 -0.298982 -0.296455 -0.293024 -0.284907 -0.281441 -0.268765 -0.255344 -0.251110 -0.234415 -0.229040 -0.212553 -0.200477 -0.176606 -0.099154 -0.071300 -0.067903 -0.049629 -0.041118 -0.017280 -0.015630 -0.002163 0.050024 0.059698 0.071130 0.080376 0.086767 0.089489 0.097510 0.104272 0.107821 0.110925 0.115364 0.116482 0.121973 0.127249 0.134495 0.141233 0.147230 0.148792 0.151834 0.160083 0.166040 0.172343 0.173170 0.174425 0.179910 0.186102 0.189936 0.193164 0.197372 0.204243 0.204269 0.208207 0.216584 0.219181 0.221226 0.228424 0.232410 0.235535 0.241635 0.245314 0.251539 0.256503 0.257190 0.262929 0.271808 0.274910 0.275507 0.279861 0.282601 0.289278 0.294654 0.297713 0.299466 0.303535 0.306065 0.320899 0.325687 0.334407 0.337604 0.338245 0.341448 0.342642 0.345662 0.349320 0.351912 0.354088 0.358846 0.364556 0.367820 0.370699 0.372086 0.374862 0.376308 0.378252 0.385953 0.389370 0.393101 0.396518 0.401118 0.405760 0.410040 0.412896 0.418823 0.426395 0.427188 0.432455 0.436669 0.441058 0.451183 0.460287 0.463573 0.466050 0.476523 0.486649 0.488829 0.495583 0.502869 0.506526 0.515163 0.521316 0.527119 0.538468 0.542578 0.547358 0.557411 0.566358 0.569336 0.585969 0.598147 0.610001 0.612598 0.615886 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74383 1.22402 0.97484 1.00947 1.08966 0.92216 1.79196 1.79338 1.80222 0.22809 0.22795 0.22781 0.78637 0.80464 0.91157 0.74545 0.77088 0.97306 1.13255 0.85913 0.97928 0.86232 1.25577 1.05773 1.05127 0.41339 0.27528 0.29473 1.17426 0.81390 0.71506 0.69416 0.87332 0.91502 0.86063 0.03533 0.18498 0.06673 1.17433 0.81416 0.72417 0.64462 0.89003 0.90529 0.84925 0.14067 0.17495 0.12242 1.17435 0.81377 0.74804 0.44196 0.89927 0.91485 0.77347 -0.29404 -0.10731 0.21432 1.17429 0.81424 0.72260 0.63217 0.86859 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0.51591 0.24183 0.51968 0.25548 0.51571 0.24076 0.51254 0.21736 0.51988 0.25148 0.51286 0.21301 0.51588 0.25367 0.51578 0.25055 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 Cl O 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 C H H H H H H H H H H H H H H H H H H H -0.027355 -0.181448 -0.333380 -0.439884 0.421323 -0.408233 -0.395373 0.274346 0.164211 -0.518125 0.004956 -0.027551 0.491303 0.332877 -0.421535 0.751268 -0.507290 -0.536703 -0.492774 0.168686 -0.478815 -0.526955 0.677910 -1.048721 -0.355801 -0.477480 -0.271282 -0.245816 0.223951 0.233785 0.221455 0.194135 0.223732 0.218147 0.213130 0.218866 0.245423 0.249943 0.217462 0.242257 0.224842 0.243533 0.270091 0.228637 0.274132 0.230453 0.233664 0.00000 -1.08690453e+00 -1.41006672e+00 -9.41024843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7626 -3.5840 -2.3918 5.1184 -151.0559 -150.1719 -180.6516 2.9557 11.4031 -2.9172 9.5706 10.4546 -20.0252 2.9557 11.4031 -2.9172 -103.0464 -42.1375 -3.3012 -14.2188 -118.6668 -50.2055 -17.1637 -22.8451 2.5228 17.0849 -13838.9727 -3124.5001 -617.4081 -263.7119 273.0891 -385.4593 -74.5609 110.1959 -88.2934 -2895.6711 -2794.3627 -743.5577 -101.0200 14.8283 -22.9336 0 -1535.9806525 9.082E-9 8.385E-6 7.1154942,7.7727333,-14.8882275,2.1974879,8.4778974,-2.1688339 C01 [X(C26H19Cl1O1)] -1.0869045 -1.4100667 -0.9410248 @ -0.000008683 0.000009432 -0.000014444 0.000004839 -0.000004671 -0.000003413 -0.000034923 -0.000005838 -0.000005111 0.000009318 -0.000009608 0.000004684 0.000021799 -0.000001436 0.000003090 0.000002828 -0.000008074 0.000002092 0.000002314 -0.000011206 0.000026369 -0.000011197 0.000007141 -0.000001884 0.000008545 0.000000242 0.000019322 0.000001564 0.000013196 -0.000011989 0.000002021 0.000002937 -0.000004193 -0.000007436 -0.000001237 0.000000138 -0.000002376 -0.000003968 -0.000009275 0.000007752 0.000009271 -0.000005310 0.000000288 -0.000002538 -0.000009297 0.000012590 0.000008520 -0.000013211 0.000007718 -0.000005620 0.000005719 -0.000009263 0.000005091 -0.000010205 -0.000011115 -0.000000532 0.000005477 -0.000002598 0.000001979 0.000004106 -0.000000989 0.000000054 -0.000014713 -0.000002623 -0.000001042 -0.000013870 0.000005247 0.000006539 -0.000008826 -0.000008916 0.000011548 -0.000006280 0.000004578 -0.000001268 0.000005937 0.000000154 0.000005187 -0.000002164 0.000001097 0.000004469 0.000005212 0.000001936 0.000007982 0.000001326 0.000005761 -0.000001609 0.000006449 -0.000001781 -0.000010434 0.000006409 -0.000003338 -0.000010178 0.000001345 0.000001484 -0.000011458 0.000012637 0.000000037 -0.000015139 0.000009796 -0.000000439 -0.000007908 0.000012005 -0.000001362 -0.000008890 0.000002941 0.000002650 -0.000002482 0.000014778 0.000002828 -0.000000865 0.000011949 -0.000004867 -0.000001919 -0.000005200 -0.000000916 -0.000000839 0.000006937 -0.000003328 -0.000000683 -0.000014408 0.000003565 0.000002658 0.000007807 -0.000005495 0.000003156 -0.000018843 -0.000001974 0.000006010 -0.000017967 0.000003641 0.000004981 0.000009915 0.000000273 0.000006020 -0.000006974 0.000005541 0.000005686 0.000009635 0.000003251 0.000007345 0.000001503 363.73059999999975 AuxInfo=1/0/N:27,28,6,7,25,4,26,10,18,21,15,22,17,19,13,20,5,3,8,14,23,16,9,11,12,24,1,2/CRV:1.3,2.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1/rA:47ClO1CCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s2s3;s7s9;s8;s11;s11;s12;s5;s12;s8;s13s15;s14s17;s14;s13;s16s21;s20;s1s16s23;s20;s23;s25;s26s27;s3;s4;s4;s6;s6;s7;s7;s10;s10;s15;s17;s18;s19;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000183191 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C26H19ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.73059999999975 0 1 AuxInfo=1/0/N:27,28,6,7,25,4,26,10,18,21,15,22,17,19,13,20,5,3,8,14,23,16,9,11,12,24,1,2/CRV:1.3,2.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1/rA:47ClO1CCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s2s3;s7s9;s8;s11;s11;s12;s5;s12;s8;s13s15;s14s17;s14;s13;s16s21;s20;s1s16s23;s20;s23;s25;s26s27;s3;s4;s4;s6;s6;s7;s7;s10;s10;s15;s17;s18;s19;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30758.inp" -scrdir="/scratch/" chk=000183191-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 000183191 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 35 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000334 0.000071 0.081440 0.025131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.009606e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2499.0482625754 326 760 326 100 100 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.73059999999975 AuxInfo=1/0/N:27,28,6,7,25,4,26,10,18,21,15,22,17,19,13,20,5,3,8,14,23,16,9,11,12,24,1,2/CRV:1.3,2.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1/rA:47ClO1CCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s2s3;s7s9;s8;s11;s11;s12;s5;s12;s8;s13s15;s14s17;s14;s13;s16s21;s20;s1s16s23;s20;s23;s25;s26s27;s3;s4;s4;s6;s6;s7;s7;s10;s10;s15;s17;s18;s19;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.128667 0.000000 9.193315 2.482090 0.000000 9.954970 3.556402 1.574064 0.000000 7.797380 2.924368 1.521186 2.560802 0.000000 11.371754 4.133889 2.587079 1.544467 3.932879 0.000000 12.199848 3.539044 3.029637 2.552086 4.454329 1.544266 0.000000 6.624889 4.129916 2.592290 3.566371 1.439519 4.883702 5.607392 0.000000 10.230659 1.257566 1.548291 2.533471 2.594402 2.958981 2.541955 3.796653 0.000000 11.614863 2.437342 2.584840 2.985461 3.958196 2.554704 1.555947 5.061645 1.529515 0.000000 5.300885 5.062735 3.910770 4.778480 2.498972 6.199624 6.912680 1.448356 4.987070 6.364269 0.000000 4.152839 6.362039 5.107114 5.950875 3.825285 7.301030 8.116409 2.515026 6.240325 7.543987 1.445224 0.000000 5.430959 5.053219 4.393913 5.156980 2.873957 6.661340 7.226887 2.496171 5.239422 6.721043 1.441706 2.497672 0.000000 4.680272 6.853007 5.332793 6.166331 4.350918 7.334485 8.239963 2.911569 6.539624 7.661922 2.498293 1.432982 3.810870 0.000000 7.842798 2.950879 2.526502 3.226038 1.412640 4.643886 4.958219 2.456492 3.083837 4.539553 2.843386 4.288575 2.455289 5.170516 0.000000 2.794760 7.429803 6.399800 7.200080 5.007334 8.616328 9.407373 3.841903 7.458491 8.835263 2.508660 1.460774 2.878318 2.508314 5.158439 0.000000 6.922232 4.880774 3.038580 3.940324 2.533756 4.964004 5.820261 1.442523 4.302288 5.271546 2.465891 2.843727 3.790692 2.471114 3.800826 4.304463 0.000000 6.799509 4.126617 3.837634 4.498761 2.462133 5.978489 6.360459 2.847014 4.435116 5.922083 2.465243 3.785062 1.414872 4.963467 1.408022 4.293187 4.288204 0.000000 6.118515 6.168493 4.423814 5.250837 3.799806 6.236999 7.157602 2.472261 5.657097 6.598496 2.836217 2.458925 4.277909 1.439095 4.928157 3.805943 1.385271 5.122469 0.000000 4.154881 8.258262 6.753900 7.550336 5.803263 8.665912 9.614287 4.363946 7.952310 9.030128 3.826556 2.501300 4.998894 1.452386 6.587413 2.897764 3.802195 6.261951 2.529312 0.000000 4.465466 6.349739 5.840569 6.554916 4.320641 8.075387 8.649217 3.815591 6.642647 8.140576 2.493139 2.868993 1.446718 4.301881 3.784831 2.460127 4.958735 2.494912 5.142698 5.176980 0.000000 3.092773 7.385240 6.671743 7.422508 5.171412 8.919638 9.602992 4.320991 7.592398 9.058331 2.872984 2.507819 2.463463 3.820944 4.918657 1.449252 5.159455 3.754615 4.966189 4.346771 1.377122 0.000000 2.805206 9.101650 7.772051 8.564408 6.637681 9.793939 10.720719 5.236969 8.934784 10.127748 4.338082 2.892932 5.198541 2.511740 7.181228 2.503390 4.982795 6.580222 3.843575 1.452188 4.963513 3.837538 0.000000 1.837655 8.687352 7.565398 8.357730 6.252807 9.715720 10.572543 4.973493 8.665440 9.985641 3.777297 2.458560 4.284239 2.842629 6.525405 1.406361 5.124866 5.699044 4.280915 2.470284 3.757098 2.508503 1.430262 0.000000 5.271710 9.039228 7.409803 8.162714 6.689534 9.097152 10.086524 5.275340 8.608984 9.515554 5.027897 3.827715 6.304963 2.529959 7.648567 4.329898 4.371246 7.492749 2.985990 1.433025 6.588365 5.779112 2.470175 3.767545 0.000000 3.088567 10.488234 9.140490 9.913591 8.051279 11.096026 12.055148 6.637638 10.306647 11.457935 5.773368 4.328179 6.602985 3.818806 8.616558 3.818266 6.264970 7.995957 5.021768 2.492798 6.251873 5.022266 1.435337 2.514275 2.824085 0.000000 5.410403 10.403123 8.806453 9.540877 8.063356 10.461050 11.468311 6.639135 9.996636 10.894233 6.277133 4.973689 7.471065 3.810162 8.975707 5.174203 5.767887 8.726837 4.382646 2.472539 7.572273 6.594252 2.847273 4.277077 1.396693 2.443744 0.000000 4.477148 11.068858 9.593105 10.345148 8.669444 11.394419 12.391520 7.230369 10.777687 11.801312 6.593079 5.176745 7.599684 4.318983 9.408218 4.966123 6.591579 8.949280 5.239138 2.866768 7.426215 6.272706 2.462785 3.783229 2.446701 1.394074 1.427726 0.000000 9.253369 3.138853 1.108119 2.157219 2.172855 2.750557 3.307399 2.694692 2.116909 2.742739 4.134421 5.103458 4.921783 5.030029 3.440793 6.500242 2.578628 4.628604 3.903874 6.375165 6.346340 6.996385 7.533430 7.529037 6.842749 8.835585 8.230305 9.139386 0.000000 9.442935 4.475832 2.189106 1.105959 2.748199 2.195744 3.515977 3.367541 3.486133 3.988850 4.498129 5.517027 5.016938 5.643350 3.532086 6.759945 3.587006 4.596699 4.757049 6.960419 6.350594 7.085274 7.976650 7.835873 7.535782 9.284585 8.882335 9.683067 2.498351 0.000000 10.115078 3.560156 2.196888 1.107855 2.802806 2.187123 2.838088 3.994693 2.817243 3.397643 4.993355 6.279028 5.061442 6.715347 2.949672 7.392011 4.674521 4.172160 5.976315 8.123584 6.392502 7.402159 9.007433 8.635384 8.870619 10.390831 10.241881 10.940353 3.074715 1.776551 0.000000 11.380809 4.622905 2.861950 2.181095 4.239930 1.109682 2.180359 4.932531 3.370800 2.838199 6.325592 7.271902 7.005487 7.089416 5.208088 8.659811 4.688164 6.510528 5.859336 8.340359 8.426333 9.136000 9.568110 9.651060 8.607820 10.805392 9.943595 10.974414 2.571255 2.507854 3.098894 0.000000 11.963556 5.069923 3.542215 2.181600 4.736109 1.106786 2.187536 5.661311 3.964830 3.516752 6.898418 7.982299 7.295070 8.032139 5.314465 9.252689 5.759850 6.583215 6.973884 9.332152 8.661878 9.517834 10.434137 10.343515 9.752393 11.718719 11.091114 12.014578 3.765950 2.533033 2.505157 1.778442 0.000000 13.195928 4.450238 4.027988 3.514978 5.499132 2.194174 1.106008 6.581123 3.493581 2.188141 7.928042 9.080938 8.305314 9.101833 6.059016 10.407518 6.646451 7.462915 7.937269 10.436463 9.734275 10.660199 11.603038 11.533056 10.802471 12.904571 12.165178 13.159667 4.116350 4.363258 3.852918 2.501805 2.543597 0.000000 12.432691 3.553954 3.447904 2.837693 4.672704 2.182371 1.108160 5.970320 2.835357 2.186025 7.152897 8.452246 7.250721 8.745434 4.860516 9.652203 6.413777 6.219102 7.782960 10.159090 8.622209 9.685712 11.172239 10.891395 10.749854 12.545385 12.141640 12.982875 4.009859 3.849132 2.674684 3.094835 2.501070 1.778887 0.000000 11.635756 3.122242 2.857644 3.396618 4.264122 2.828382 2.181532 5.116337 2.159491 1.109627 6.494695 7.527074 7.065814 7.442498 5.111492 8.888265 5.025775 6.457420 6.258718 8.734844 8.492964 9.278789 9.925100 9.935647 9.067847 11.193610 10.418087 11.415073 2.559817 4.221741 4.077568 2.660281 3.838594 2.488287 3.092304 0.000000 12.323763 2.541857 3.517649 3.976880 4.742865 3.522204 2.214225 5.895098 2.152489 1.103277 7.119161 8.330234 7.353328 8.514025 5.124087 9.567346 6.188712 6.459620 7.500909 9.881167 8.729519 9.704331 10.938496 10.743605 10.393146 12.273786 11.763255 12.645740 3.741530 5.024910 4.205951 3.859058 4.370812 2.563439 2.511237 1.791765 0.000000 8.864279 2.544275 2.707817 3.173833 2.167851 4.423040 4.483652 3.447574 2.817279 4.162844 3.936519 5.381654 3.437370 6.240967 1.093349 6.219850 4.694118 2.162848 5.907871 7.667051 4.655737 5.878198 8.274143 7.598195 8.697243 9.709470 10.037729 10.495970 3.769490 3.737373 2.625005 5.164196 5.033551 5.579286 4.179003 4.933415 4.604632 0.000000 7.995460 4.695522 2.692623 3.520516 2.784204 4.258670 5.115125 2.201643 3.902121 4.600915 3.465838 3.937230 4.688520 3.446781 4.183943 5.398004 1.093941 4.952326 2.133352 4.661984 5.946696 6.231826 5.939851 6.185105 4.985339 7.153547 6.363493 7.334682 1.901993 3.250744 4.435989 3.813188 5.095456 5.834789 5.843952 4.206210 5.565973 4.900719 0.000000 7.180506 4.611351 4.700117 5.236540 3.449623 6.677394 6.940032 3.942998 5.093717 6.552957 3.456963 4.665600 2.171356 5.934473 2.173748 4.921904 5.384175 1.096016 6.191112 7.166401 2.716025 4.088498 7.335580 6.313430 8.451223 8.718231 9.638939 9.757916 5.581802 5.404244 4.717312 7.321661 7.208104 8.042832 6.639427 7.204509 6.973095 2.488090 6.034017 0.000000 6.751948 6.849367 5.032099 5.784290 4.665492 6.563071 7.517503 3.448324 6.229942 6.978887 3.929090 3.453566 5.370766 2.195616 5.890902 4.696731 2.133173 6.183992 1.093078 2.763942 6.212812 5.949878 4.206488 4.936285 2.652090 5.160773 3.988622 5.081226 4.317128 5.257755 6.627447 6.012262 7.280391 8.183153 8.254657 6.482016 7.898213 6.819664 2.421944 7.261373 0.000000 5.050181 6.657525 6.425310 7.066109 4.937412 8.589205 9.065683 4.683009 7.082317 8.592711 3.475389 3.964872 2.189923 5.397819 4.116114 3.457292 5.926399 2.712580 6.206957 6.249295 1.096061 2.149513 5.942546 4.653948 7.668036 7.168139 8.617324 8.396484 7.058456 6.944172 6.744212 9.052503 9.129341 10.167253 8.910918 9.057553 9.097521 4.797873 6.865565 2.471486 7.285069 0.000000 2.601894 8.363903 7.746098 8.471261 6.238098 9.980070 10.655553 5.413722 8.631936 10.112331 3.965653 3.489986 3.458109 4.693885 5.893346 2.190632 6.223003 4.643105 5.936304 4.972492 2.150545 1.092755 4.169456 2.741044 6.376510 5.129685 7.012311 6.474205 8.087646 8.122810 8.401209 10.215710 10.552768 11.720886 10.700116 10.352211 10.730178 6.800249 7.302787 4.792605 6.871711 2.487002 0.000000 6.267657 8.689822 6.962960 7.685801 6.452737 8.475282 9.466598 5.111742 8.148876 8.916365 5.171316 4.192379 6.551006 2.768633 7.558695 4.986503 3.977363 7.605889 2.653778 2.190877 7.051797 6.414076 3.467245 4.655265 1.093309 3.917105 2.145920 3.429484 6.271819 7.074824 8.491466 7.887762 9.136959 10.107123 10.206927 8.379716 9.812401 8.556577 4.378729 8.627221 1.956807 8.147040 7.126660 0.000000 2.593398 11.186266 9.941588 10.711010 8.763230 11.955763 12.898842 7.386295 11.083460 12.297885 6.377050 4.954519 7.020794 4.690405 9.193809 4.147316 7.160946 8.434441 5.981330 3.477037 6.451173 5.126213 2.182130 2.743108 3.917065 1.092993 3.438673 2.162194 9.714568 10.089359 11.112485 11.725056 12.564320 13.784011 13.332136 12.089891 13.088967 10.279117 8.098991 9.053074 6.203195 7.259748 4.998041 5.010097 0.000000 6.466211 11.062308 9.408999 10.110074 8.800464 10.909936 11.929213 7.405549 10.585480 11.370143 7.188086 5.947477 8.440407 4.691831 9.802241 6.244085 6.393219 9.651700 5.026122 3.461543 8.617267 7.673002 3.942573 5.372362 2.163761 3.432952 1.095305 2.190390 8.737379 9.441847 10.882213 10.299868 11.526131 12.551557 12.669577 10.806976 12.246601 10.842229 6.845761 10.597502 4.423917 9.673535 8.106884 2.467222 4.340787 0.000000 5.051716 12.149228 10.680666 11.421208 9.764588 12.451276 13.460589 8.325541 11.861336 12.869245 7.670946 6.245656 8.640490 5.414162 10.493599 5.938087 7.670877 10.004574 6.309356 3.961922 8.389621 7.181055 3.455184 4.672589 3.435913 2.161699 2.190501 1.095181 10.208505 10.741904 12.022337 12.006220 13.058156 14.212577 14.065003 12.458448 13.711304 11.582709 8.387311 10.787748 6.087991 9.324133 7.273688 4.326677 2.494120 2.520438 0.000000 C26H19ClO 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 0 363.73059999999975 AuxInfo=1/0/N:27,28,6,7,25,4,26,10,18,21,15,22,17,19,13,20,5,3,8,14,23,16,9,11,12,24,1,2/CRV:1.3,2.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1/rA:47ClO1CCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s2s3;s7s9;s8;s11;s11;s12;s5;s12;s8;s13s15;s14s17;s14;s13;s16s21;s20;s1s16s23;s20;s23;s25;s26s27;s3;s4;s4;s6;s6;s7;s7;s10;s10;s15;s17;s18;s19;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3659053 0.0859916 0.0726592 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= 22155 NPrTT= 113219 LenC2= 18066 LenP2D= 56020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.26D-05 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 304 304 307 307 307 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1535.55665435444 -1534.81983876841 0.736815586029 -1533.94587203297 0.873966735442 -1535.82221446734 -1.876342434372 -1535.95319025660 -0.130975789264 -1535.95255275069 0.000637505919 -1535.97840503714 -0.025852286450 -1535.97906798910 -0.000662951963 -1535.97964182714 -0.000573838039 -1535.97987881344 -0.000236986303 -1535.98000093637 -0.000122122926 -1535.98004615677 -0.000045220400 -1535.98004997768 -0.000003820910 -1535.98005106872 -0.000001091048 -1535.98049180081 -0.000440732086 -1535.98054011878 -0.000048317967 -1535.98053958085 0.000000537927 -1535.98054018617 -0.000000605317 -1535.98054019677 -0.000000010603 -1535.98054020012 -0.000000003356 -1535.98054020049 -0.000000000369 -1535.98054020050 -0.000000000011 -1535.98054020057 -0.000000000065 -1535.98054020 23 1.529139260571e+03 -8.590819960443e+03 3.026651897095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341920 IEndB= 341920 NGot= 402653184 MDV= 402434507 LenX= 402434507 LenY= 402327790 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652384 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= 700000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 2.50D+03 4.22D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 7.80D+02 4.71D+00. 141 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 4.30D+00 2.59D-01. 141 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 4.93D-03 8.50D-03. 103 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 9.76D-07 6.50D-05. 22 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 1.64D-10 7.94D-07. 2 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 3.22D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 691 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 340.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 536.685 -46.486 342.049 5.048 -3.770 142.112 1179.907 -150.112 798.218 9.997 -9.096 236.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12852.600S 2017-10-16T03:50:40.000+02:00 -100.70488 -18.76115 -9.99386 -9.96670 -9.93120 -9.93117 -9.92949 -9.92903 -9.92671 -9.92648 -9.92485 -9.92336 -9.92164 -9.91920 -9.91443 -9.91434 -9.91363 -9.91360 -9.91354 -9.91306 -9.91245 -9.91171 -9.91127 -9.91006 -9.90993 -9.90905 -9.90804 -9.90564 -9.18395 -7.00939 -6.99614 -6.99582 -0.95731 -0.82737 -0.80321 -0.78142 -0.77401 -0.75838 -0.75328 -0.71899 -0.70827 -0.69824 -0.68223 -0.67761 -0.66582 -0.66325 -0.63438 -0.59086 -0.58087 -0.57287 -0.56954 -0.54935 -0.54124 -0.53709 -0.51177 -0.48959 -0.48573 -0.46934 -0.46356 -0.45134 -0.44251 -0.43068 -0.42377 -0.41752 -0.41241 -0.40246 -0.39981 -0.39884 -0.39013 -0.38416 -0.38118 -0.37841 -0.37713 -0.36525 -0.36362 -0.35612 -0.35377 -0.35201 -0.34796 -0.34310 -0.32909 -0.32673 -0.32240 -0.31696 -0.31377 -0.30600 -0.30205 -0.29898 -0.29645 -0.29302 -0.28490 -0.28143 -0.26877 -0.25534 -0.25111 -0.23441 -0.22904 -0.21255 -0.20048 -0.17660 -0.09915 -0.07130 -0.06789 -0.04961 -0.04111 -0.01727 -0.01562 -0.00216 0.05003 0.05970 0.07114 0.08039 0.08678 0.08950 0.09753 0.10430 0.10783 0.11093 0.11539 0.11649 0.12199 0.12727 0.13451 0.14125 0.14724 0.14880 0.15186 0.16009 0.16605 0.17235 0.17319 0.17444 0.17997 0.18611 0.18995 0.19318 0.19741 0.20427 0.20432 0.20823 0.21660 0.21920 0.22129 0.22847 0.23242 0.23558 0.24168 0.24534 0.25165 0.25655 0.25723 0.26294 0.27188 0.27495 0.27554 0.27990 0.28262 0.28931 0.29467 0.29774 0.29949 0.30357 0.30609 0.32093 0.32573 0.33444 0.33765 0.33826 0.34147 0.34268 0.34570 0.34933 0.35193 0.35413 0.35887 0.36459 0.36784 0.37074 0.37212 0.37490 0.37636 0.37827 0.38599 0.38941 0.39315 0.39654 0.40114 0.40579 0.41009 0.41292 0.41886 0.42641 0.42724 0.43245 0.43668 0.44113 0.45119 0.46029 0.46358 0.46606 0.47652 0.48667 0.48882 0.49559 0.50287 0.50655 0.51518 0.52132 0.52712 0.53848 0.54257 0.54737 0.55742 0.56636 0.56933 0.58597 0.59817 0.60999 0.61262 0.61589 0.61763 0.63285 0.64673 0.65070 0.65488 0.66455 0.67355 0.67762 0.68497 0.69495 0.69619 0.71065 0.72250 0.72589 0.74036 0.74728 0.76976 0.79357 0.79603 0.81769 0.82704 0.83851 0.86752 0.87916 0.90818 0.91312 0.91905 0.93406 0.94695 0.95137 0.95832 0.96071 0.96694 0.98129 0.98515 0.98790 0.98985 0.99970 1.00457 1.01151 1.02814 1.04359 1.07264 1.07421 1.08750 1.10250 1.10967 1.11432 1.11951 1.15491 1.16091 1.16672 1.18272 1.18808 1.20340 1.22513 1.23010 1.24246 1.24912 1.25565 1.26251 1.28230 1.29575 1.31094 1.31924 1.35816 1.37658 1.39419 1.42651 1.44864 1.47723 1.49037 1.55774 1.66368 5.88444 5.92217 5.98374 8.89505 22.25353 22.43303 22.45459 22.51002 22.51572 22.53689 22.54475 22.57412 22.60299 22.61239 22.62085 22.63042 22.64666 22.65780 22.66100 22.68501 22.70175 22.71311 22.75201 22.75776 22.76611 22.77208 22.78481 22.79906 22.80296 22.83694 41.53162 217.80830 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 Cl O 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 C H H H H H H H H H H H H H H H H H H H -0.027278 -0.181436 -0.333376 -0.439625 0.421437 -0.408367 -0.395521 0.274255 0.164087 -0.517856 0.005049 -0.027415 0.491344 0.332911 -0.421590 0.751455 -0.507437 -0.536671 -0.492729 0.168662 -0.478770 -0.527023 0.678107 -1.049204 -0.355822 -0.477470 -0.271300 -0.245815 0.223956 0.233740 0.221389 0.194170 0.223741 0.218186 0.213160 0.218807 0.245380 0.249918 0.217466 0.242237 0.224806 0.243507 0.270084 0.228634 0.274127 0.230444 0.233648 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 O 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 C -0.027278 -0.181436 -0.109420 0.015504 0.421437 0.009543 0.035825 0.274255 0.164087 -0.053670 0.005049 -0.027415 0.491344 0.332911 -0.171673 0.751455 -0.289971 -0.294434 -0.267924 0.168662 -0.235263 -0.256939 0.678107 -1.049204 -0.127188 -0.203342 -0.040856 -0.012167 0.00000 -1.15550709e+00 -1.40151038e+00 -8.69154274e-01 5.36684552e+02 -4.64857334e+01 3.42048899e+02 5.04812215e+00 -3.77003651e+00 1.42112168e+02 -8.7837 -1.6004 -0.0006 -0.0004 0.0007 8.0892 15.4104 33.1108 50.5643 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7139 33.0155 50.5566 56.6402 74.5130 88.7150 113.7047 150.6032 157.5715 170.3350 177.4598 218.7251 231.9018 233.8097 277.6046 296.2188 305.1112 315.2962 339.1620 349.6558 374.8012 408.1537 419.5444 435.0995 448.2404 469.1493 481.0448 496.8594 516.2306 520.4258 535.2153 556.3006 563.8280 569.8632 613.2586 630.5389 635.1102 648.1619 655.3372 698.6330 708.0664 725.6128 738.7370 766.6285 771.7453 782.4092 793.5266 815.6929 832.0189 838.8684 854.9877 859.7051 862.9953 870.8750 877.4167 887.5895 902.4189 933.9151 959.3797 962.2285 966.6768 967.6089 987.8274 993.1331 1004.8182 1018.9734 1024.3286 1038.2445 1055.0511 1066.9244 1079.2054 1097.4279 1116.4710 1119.5307 1139.3833 1167.2051 1181.6249 1191.4502 1198.6734 1204.6994 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