Gaussian 09 GINC-KIMIK2063 CBGUSER 000237908 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,11,7,8,17,16,15,14,13,12,10,9,5,4,6,3,2,1/E:(3,4)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s9;s4;s10;s12;s13;s14;s15;s16;s17;s4;s5;s5;s6;s9;s9;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8841.inp" -scrdir="/scratch/" chk=000237908.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 000237908 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 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 4 6 5 6 4 5 7 8 11 19 20 21 9 22 25 26 27 28 29 30 10 23 24 12 31 32 33 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 48 49 50 1.4555 1.4338 1.4403 1.4389 1.56 1.5528 1.5338 1.5308 1.5205 1.1133 1.1041 1.1023 1.5256 1.1058 1.0962 1.0946 1.0964 1.0939 1.0935 1.1021 1.5304 1.1122 1.1122 1.5349 1.1079 1.1079 1.0938 1.0999 1.0972 1.5346 1.1074 1.1074 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5345 1.107 1.1071 1.5352 1.1069 1.1069 1.5272 1.1076 1.1076 1.0956 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 4 5 4 4 4 5 5 7 1 1 1 3 3 11 2 2 2 3 3 20 1 1 1 2 2 9 3 3 3 25 25 26 3 3 3 28 28 29 6 6 6 10 10 23 9 9 9 12 12 31 4 4 4 33 33 34 10 10 10 13 13 36 12 12 12 14 14 38 13 13 13 15 15 40 14 14 14 16 16 42 15 15 15 17 17 44 16 16 16 18 18 46 17 17 17 48 48 49 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 6 5 7 8 7 8 8 3 11 19 11 19 19 3 20 21 20 21 21 2 9 22 9 22 22 25 26 27 26 27 27 28 29 30 29 30 30 10 23 24 23 24 24 12 31 32 31 32 32 33 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 48 49 50 49 50 50 114.678 114.1264 106.7314 109.8366 111.2533 108.855 109.1638 110.8819 108.8522 103.2557 107.5712 115.5498 110.0778 111.0319 110.8027 102.24 108.9973 112.3328 112.3945 109.5723 108.9608 105.7593 109.8184 105.4523 109.5424 116.9889 111.2471 112.4068 111.2168 107.5365 106.7454 107.4127 111.9275 112.1492 109.5443 107.7191 107.5163 107.7904 112.1587 108.723 108.6916 110.8371 110.8623 105.3059 111.1325 109.9252 109.9342 109.7641 109.7658 106.1983 111.9272 110.7387 110.8419 108.273 108.5159 106.3404 111.3788 109.8681 109.8636 109.9008 109.8975 105.7805 111.3887 109.8954 109.8918 109.8478 109.8466 105.8201 111.4436 109.8761 109.8779 109.8583 109.86 105.769 111.429 109.8628 109.861 109.8692 109.8684 105.7965 111.4979 109.9567 109.9578 109.7827 109.7839 105.6992 111.7175 109.8541 109.8528 109.7059 109.7058 105.8351 111.1923 111.6017 111.6014 107.4297 107.4278 107.3598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 22 22 22 6 6 6 23 23 23 24 24 24 9 9 9 31 31 31 32 32 32 10 10 10 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 46 46 46 47 47 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 11 19 2 9 22 3 20 21 1 9 22 1 11 19 1 11 19 1 11 19 2 20 21 2 20 21 2 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 10 23 24 10 23 24 10 23 24 12 31 32 12 31 32 12 31 32 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 48 49 50 48 49 50 48 49 50 -59.3162 177.409 59.9344 58.6061 171.5407 -61.3792 57.8366 177.728 -66.3453 -57.1793 -170.3155 62.9764 54.2465 169.8272 -63.4278 172.0985 -72.3207 54.4242 -64.7476 50.8332 177.5781 -54.4175 -168.0739 67.8028 -172.913 73.4306 -50.6927 65.9268 -47.7297 -171.8529 -176.4727 -55.8085 64.675 -59.9475 60.7166 -178.7999 60.1553 -179.1806 -58.697 174.6426 -64.1533 55.4867 57.1144 178.3185 -62.0415 -62.8042 58.3999 178.0399 169.9715 49.0519 -68.7262 51.2489 -69.6707 172.5512 -75.0126 164.0678 46.2897 123.2634 -113.8097 0.3265 -121.3781 1.5489 115.6851 0.6439 123.5709 -122.2929 179.9737 58.2568 -58.3011 58.2483 -63.4686 179.9735 -58.3233 179.9598 63.4019 179.9811 57.966 -58.011 -58.2082 179.7767 63.7998 58.1578 -63.8574 -179.8343 -179.9975 -58.024 58.0331 -58.0012 63.9723 -179.9707 58.0142 179.9877 -63.9553 -179.9887 -57.9783 57.9975 58.0102 -179.9794 -64.0035 -57.9931 64.0173 179.9932 -179.9949 -57.9897 58.0021 57.9844 179.9896 -64.0186 -57.9709 64.0344 -179.9738 -179.9913 -57.9847 57.9997 58.0072 -179.9861 -64.0018 -57.9926 64.014 179.9984 -179.9831 -57.997 58.0317 57.9098 179.896 -64.0754 -57.8738 64.1124 -179.859 -179.9627 60.1 -60.0281 57.966 -61.9713 177.9006 -57.893 -177.8303 62.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 300 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 50 50 50 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= 14878 NPrTT= 72864 LenC2= 11208 LenP2D= 34758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.25D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 103 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00185 0.00197 0.00254 0.00291 0.00299 0.00309 0.00313 0.00353 0.00365 0.00403 0.00454 0.00733 0.01041 0.01892 0.03301 0.03404 0.03406 0.03411 0.03431 0.03465 0.03533 0.03599 0.03926 0.04112 0.04277 0.04461 0.04616 0.04697 0.04763 0.04767 0.04770 0.04787 0.04810 0.04847 0.05099 0.05311 0.05371 0.05420 0.05483 0.05514 0.05544 0.05560 0.05595 0.05719 0.05889 0.06362 0.06904 0.07723 0.08186 0.08286 0.08379 0.08428 0.08437 0.08443 0.08447 0.08590 0.09126 0.10193 0.11705 0.11999 0.12134 0.12169 0.12244 0.12281 0.12288 0.12294 0.12374 0.12657 0.13566 0.14541 0.15243 0.15258 0.15533 0.15695 0.15890 0.15916 0.16010 0.16027 0.16070 0.16083 0.16218 0.16373 0.17473 0.17621 0.20091 0.20701 0.21174 0.21812 0.21894 0.21914 0.21922 0.22393 0.24299 0.25454 0.26439 0.28551 0.28679 0.28817 0.28911 0.28983 0.29010 0.29048 0.29512 0.29884 0.30090 0.30690 0.31563 0.32202 0.32266 0.32436 0.32640 0.32678 0.32832 0.32855 0.32858 0.32871 0.32893 0.32898 0.32908 0.32910 0.32916 0.32918 0.32923 0.32970 0.33100 0.33233 0.33332 0.33421 0.33677 0.33768 0.33963 0.34084 0.34111 0.34146 0.34262 0.34302 0.34353 0.34579 0.34876 0.35179 0.36049 0.37157 0.38355 RFO step: Lambda=-2.27438180D-08. 1 2 0.00094205 0.00000053 0.00000031 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 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 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0.00036 0.00019 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00005 0.00005 -0.00023 -0.00027 -0.00029 -0.00021 -0.00025 -0.00027 -0.00033 -0.00037 -0.00039 0.00011 0.00009 0.00004 0.00005 0.00003 -0.00002 0.00014 0.00012 0.00007 -0.00008 -0.00008 0.00001 -0.00011 -0.00011 -0.00002 -0.00002 -0.00002 0.00007 0.00067 0.00062 0.00058 0.00062 0.00057 0.00053 0.00055 0.00050 0.00046 0.00001 0.00002 0.00008 0.00005 0.00007 0.00013 0.00006 0.00008 0.00014 0.00048 0.00043 0.00042 0.00043 0.00037 0.00037 0.00039 0.00034 0.00033 0.00058 0.00056 0.00058 0.00062 0.00060 0.00062 0.00059 0.00058 0.00059 2.81258 2.76194 2.78304 2.76896 2.96178 2.94221 2.92553 2.92265 2.88960 2.11229 2.08477 2.10742 2.87850 2.11739 2.09128 2.09283 2.08707 2.09087 2.08803 2.08410 2.91785 2.09060 2.09111 2.91906 2.09134 2.09895 2.08629 2.08421 2.08537 2.91961 2.09851 2.09790 2.92026 2.09842 2.09778 2.92023 2.09822 2.09827 2.92045 2.09845 2.09826 2.92103 2.09834 2.09832 2.91807 2.09650 2.09633 2.08956 2.09115 2.09100 1.94543 1.92093 1.85342 1.92354 1.95151 1.88277 1.91510 1.93454 1.92053 1.84461 1.87898 2.03046 1.86962 1.91505 1.95741 1.83923 1.90926 1.93831 1.91432 1.90346 1.93674 1.89115 1.89280 1.89470 1.88392 1.96514 1.92842 1.94975 1.94320 1.88061 1.87376 1.88515 1.92485 1.94486 1.92962 1.87817 1.88850 1.89611 1.97304 1.87958 1.88001 1.92632 1.92828 1.87297 1.96446 1.90184 1.91213 1.91734 1.90517 1.85998 1.94200 1.93260 1.91398 1.90014 1.89133 1.88233 1.97513 1.91083 1.90571 1.90739 1.90678 1.85409 1.97842 1.90758 1.90616 1.90652 1.90728 1.85373 1.97905 1.90621 1.90721 1.90676 1.90699 1.85342 1.97927 1.90715 1.90673 1.90651 1.90653 1.85344 1.97891 1.90757 1.90820 1.90576 1.90588 1.85331 1.97306 1.90518 1.90483 1.91140 1.91171 1.85383 1.94707 1.93676 1.93702 1.88133 1.88122 1.87763 -1.03078 3.04689 1.00115 1.05933 3.13791 -1.00711 1.03508 -3.13709 -1.09293 -1.04392 -3.12037 1.02788 0.95843 3.05481 -1.07935 2.99319 -1.19362 0.95540 -1.13000 0.96638 3.11540 -0.98031 -3.03314 1.14480 -3.04226 1.18809 -0.91714 1.13172 -0.92111 -3.02635 -2.97795 -0.88457 1.22473 -0.96159 1.13180 -3.04209 1.13542 -3.05438 -0.94508 3.05913 -1.13931 0.97126 1.00736 3.09212 -1.08050 -1.07026 1.01449 3.12506 -3.12580 1.04161 -1.03357 1.02070 -1.09507 3.11293 -1.10451 3.06290 0.98772 3.05665 -1.09388 0.92122 -1.12162 1.01103 3.02614 0.96316 3.09581 -1.17227 3.13087 0.99952 -1.02921 1.02459 -1.10676 -3.13548 -1.04409 3.10775 1.07902 -3.14150 1.00941 -1.01371 -1.01894 3.13197 1.10885 1.01463 -1.11765 -3.14077 3.13667 -1.01545 1.00568 -1.01231 1.11875 3.13988 1.00949 3.14055 -1.12151 -3.14040 -1.00962 1.01097 1.01113 -3.14126 -1.12068 -1.01003 1.12075 3.14134 3.13883 -1.01305 1.00781 1.00835 3.13965 -1.12267 -1.01242 1.11888 3.13974 3.14140 -1.01138 1.01039 1.00975 3.14015 -1.12127 -1.01065 1.11976 3.14152 3.13750 -1.01376 1.00543 1.00609 3.13802 -1.12598 -1.01337 1.11855 3.13774 3.13559 1.03742 -1.04939 1.00715 -1.09102 3.10536 -1.01938 -3.11755 1.07883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.005917 0.000942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.699063e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 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 4 6 5 6 4 5 7 8 11 19 20 21 9 22 25 26 27 28 29 30 10 23 24 12 31 32 33 34 35 13 36 37 14 38 39 15 40 41 16 42 43 17 44 45 18 46 47 48 49 50 1.4883 1.4616 1.4727 1.4652 1.5674 1.557 1.5481 1.5466 1.5291 1.1178 1.1032 1.1152 1.5232 1.1205 1.1067 1.1075 1.1044 1.1064 1.105 1.1029 1.5441 1.1063 1.1066 1.5447 1.1067 1.1107 1.104 1.1029 1.1035 1.545 1.1105 1.1102 1.5453 1.1104 1.1101 1.5453 1.1103 1.1104 1.5455 1.1104 1.1103 1.5457 1.1104 1.1104 1.5442 1.1094 1.1093 1.1058 1.1066 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 4 5 4 4 4 5 5 7 1 1 1 3 3 11 2 2 2 3 3 20 1 1 1 2 2 9 3 3 3 25 25 26 3 3 3 28 28 29 6 6 6 10 10 23 9 9 9 12 12 31 4 4 4 33 33 34 10 10 10 13 13 36 12 12 12 14 14 38 13 13 13 15 15 40 14 14 14 16 16 42 15 15 15 17 17 44 16 16 16 18 18 46 17 17 17 48 48 49 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 6 5 7 8 7 8 8 3 11 19 11 19 19 3 20 21 20 21 21 2 9 22 9 22 22 25 26 27 26 27 27 28 29 30 29 30 30 10 23 24 23 24 24 12 31 32 31 32 32 33 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 17 44 45 44 45 45 18 46 47 46 47 47 48 49 50 49 50 50 111.4641 110.0676 106.1899 110.2091 111.8167 107.8789 109.7274 110.8379 110.0434 105.6907 107.6583 116.3375 107.1144 109.7225 112.1501 105.3825 109.3948 111.0588 109.6787 109.0588 110.9628 108.3572 108.4458 108.5547 107.9454 112.5985 110.4899 111.7138 111.3375 107.7513 107.3601 108.0076 110.2873 111.4306 110.5616 107.61 108.2032 108.6386 113.0446 107.6926 107.7212 110.3694 110.4739 107.3198 112.5468 108.9684 109.5544 109.861 109.1627 106.5696 111.275 110.7285 109.6626 108.8691 108.3609 107.8498 113.1733 109.4856 109.1865 109.278 109.2508 106.2304 113.3473 109.2963 109.2161 109.241 109.2799 106.2125 113.3991 109.2122 109.2767 109.2482 109.261 106.1911 113.3984 109.2743 109.249 109.2382 109.2342 106.1943 113.3875 109.2914 109.3337 109.1916 109.199 106.1852 113.0474 109.1597 109.1403 109.5174 109.5298 106.216 111.5579 110.9673 110.9845 107.7925 107.7858 107.581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 1 3 3 3 19 19 19 1 1 1 2 2 2 22 22 22 6 6 6 23 23 23 24 24 24 9 9 9 31 31 31 32 32 32 10 10 10 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 46 46 46 47 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 11 19 2 9 22 3 20 21 1 9 22 1 11 19 1 11 19 1 11 19 2 20 21 2 20 21 2 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 33 34 35 33 34 35 33 34 35 10 23 24 10 23 24 10 23 24 12 31 32 12 31 32 12 31 32 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 17 44 45 17 44 45 17 44 45 18 46 47 18 46 47 18 46 47 48 49 50 48 49 50 48 49 -59.0589 174.569 57.3569 60.693 179.7818 -57.7059 59.309 -179.7359 -62.6129 -59.8152 -178.7852 58.886 54.9111 175.0324 -61.845 171.4964 -68.3823 54.7403 -64.7472 55.3741 178.4967 -56.1613 -173.7834 65.5984 -174.301 68.0769 -52.5413 64.8513 -52.7708 -173.3889 -170.6167 -50.6731 70.1778 -55.0897 64.8539 -174.2953 65.0612 -174.9952 -54.1443 175.2979 -65.2564 55.6696 57.7425 177.1881 -61.8859 -61.3003 58.1453 179.0713 -179.0821 59.6904 -59.2076 58.4859 -62.7415 178.3604 -63.2699 175.5026 56.6045 175.1135 -62.696 52.7708 -64.2897 57.9008 173.3675 55.1656 177.3561 -67.1772 179.3855 57.2667 -58.9708 58.7058 -63.413 -179.6506 -59.8231 178.0581 61.8205 -179.9814 57.8505 -58.065 -58.3686 179.4633 63.5478 58.1527 -64.0154 -179.9309 179.712 -58.1863 57.6187 -58.0041 64.0977 179.9026 57.8316 179.9333 -64.2617 -179.9275 -57.8424 57.9239 57.94 -179.9749 -64.2087 -57.8697 64.2154 179.9816 179.8037 -58.0791 57.7102 57.7387 179.8558 -64.3549 -58.0389 64.0783 179.8676 179.9889 -57.949 57.8863 57.8516 179.9138 -64.251 -57.9094 64.1528 179.988 179.7382 -58.1085 57.5829 57.6205 179.7738 -64.5348 -58.0843 64.0691 179.7605 179.6229 59.4077 -60.1587 57.67 -62.5452 177.8885 -58.4402 -178.6554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 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5.632163 4.838994 4.117016 5.097250 4.598358 5.232514 4.224984 3.971966 5.194363 3.888014 4.211418 6.717288 6.368403 1.790029 1.783378 0.000000 5.081664 4.990309 7.088696 6.464606 6.368943 4.223058 8.493742 7.416660 2.797664 2.182598 7.383054 1.110496 2.180163 2.811867 4.254538 5.285532 6.693842 7.824585 6.583572 6.991132 6.534228 4.484245 3.137596 2.600424 9.016662 8.561530 9.186531 8.005228 8.161772 6.596697 3.099650 2.536032 8.410033 7.477219 7.189563 0.000000 5.114831 4.509575 6.766715 6.485989 5.979867 4.212642 8.241205 6.794474 2.794528 2.178474 7.466252 1.110161 2.179561 2.809956 4.252304 5.281331 6.689981 7.818185 6.825630 6.374373 6.389010 4.796337 2.585627 3.151923 8.602978 8.506294 8.947168 7.206537 7.604296 5.878364 2.536561 3.093857 8.488085 7.375302 7.509309 1.776179 0.000000 6.528133 5.628521 7.996849 7.660621 6.861807 5.265289 9.216480 8.542403 4.246459 2.809858 8.874995 2.180354 1.110434 2.179937 2.812029 4.255462 5.285637 6.690763 7.545797 7.279149 6.778681 5.185386 4.795001 4.457318 9.544013 9.134731 10.106124 8.914403 9.467049 7.885419 3.144464 2.580569 9.776447 9.140736 8.807526 2.535604 3.095631 0.000000 6.551153 5.203945 7.709735 7.675623 6.499078 5.253956 8.981042 8.005265 4.241856 2.804008 8.941415 2.179057 1.110089 2.180185 2.811956 4.253603 5.284091 6.686665 7.754756 6.685869 6.635517 5.454452 4.451199 4.797812 9.150970 9.079683 9.885850 8.201835 8.988025 7.292403 2.588121 3.127804 9.840652 9.054797 9.067626 3.095138 2.534765 1.775863 0.000000 7.651981 6.863646 9.248019 9.006508 8.302141 6.652438 10.677489 9.290552 5.265632 4.248959 10.018938 2.809588 2.179487 1.110331 2.179931 2.810582 4.253801 5.275563 9.247660 8.577628 8.602986 7.053754 5.165711 5.479199 10.960268 10.884079 11.445960 9.598308 10.135397 8.379216 4.448769 4.783856 11.039122 9.947185 10.003850 3.134210 2.580091 3.095175 2.535220 0.000000 7.632847 7.191462 9.489266 8.994303 8.589642 6.661997 10.876844 9.757697 5.269933 4.253472 9.960250 2.811253 2.180344 1.110359 2.180118 2.813142 4.255466 5.280379 9.073757 9.048257 8.714499 6.848460 5.465260 5.184243 11.291069 10.930647 11.637304 10.214407 10.563009 8.900595 4.794434 4.446080 10.982480 10.025984 9.769251 2.583828 3.133344 2.535750 3.095840 1.775748 0.000000 9.041848 8.074522 10.509911 10.222513 9.328102 7.808440 11.739885 10.949359 6.683641 5.283492 11.409260 4.255394 2.813643 2.180358 1.110449 2.180012 2.811448 4.252317 10.131084 9.627755 9.268734 7.770698 7.050415 6.831749 11.999927 11.676616 12.644723 11.244086 11.886922 10.226870 5.473639 5.166127 12.336071 11.613398 11.314895 4.448297 4.788401 2.585563 3.137415 3.095802 2.535111 0.000000 9.055430 7.780703 10.289430 10.230359 9.060542 7.797357 11.552011 10.532325 6.677806 5.276969 11.457959 4.252266 2.810317 2.179949 1.110343 2.179882 2.811795 4.249794 10.284033 9.183212 9.160237 7.949040 6.818740 7.056172 11.685624 11.629479 12.465601 10.684497 11.505918 9.773886 5.170170 5.456364 12.383784 11.543104 11.515690 4.787660 4.444623 3.133073 2.582057 2.536354 3.095618 1.775867 0.000000 10.214506 9.340378 11.774519 11.557015 10.745092 9.173039 13.171295 11.824649 7.811499 6.687822 12.586692 5.283394 4.254318 2.812968 2.180661 1.110393 2.179608 2.801691 11.741353 10.948359 10.980885 9.481538 7.748933 7.968671 13.401917 13.340387 13.977038 12.069101 12.688299 10.918847 6.819001 7.041096 13.604929 12.525909 12.537597 5.465028 5.163323 4.789537 4.445604 2.583238 3.138045 3.096025 2.535562 0.000000 10.202382 9.586697 11.967796 11.550098 10.971924 9.182536 13.336603 12.197562 7.816405 6.693097 12.542261 5.285815 4.256740 2.813142 2.181205 1.110388 2.179701 2.805449 11.607764 11.324152 11.071950 9.332743 7.953326 7.770440 13.677132 13.381809 14.137164 12.567241 13.034692 11.326017 7.052130 6.818954 13.561460 12.590491 12.353252 5.170026 5.461735 4.451179 4.789956 3.133813 2.586204 2.536973 3.096277 1.775752 0.000000 11.584265 10.583983 13.048362 12.791154 11.842524 10.369718 14.282807 13.419498 9.199053 7.826792 13.959496 6.692385 5.285436 4.253624 2.811886 2.178469 1.109416 2.181748 12.714084 12.070621 11.797502 10.353738 9.472462 9.316326 14.498198 14.231852 15.196344 13.662619 14.361198 12.660055 7.959522 7.749307 14.901904 14.123383 13.848373 6.817166 7.042009 5.168749 5.464948 4.787006 4.445694 2.583187 3.136265 3.093686 2.532264 0.000000 11.591050 10.356759 12.866764 12.793095 11.627690 10.356947 14.123649 13.077491 9.191101 7.817919 13.995560 6.686959 5.279183 4.250662 2.807439 2.178157 1.109334 2.181848 12.831460 11.713700 11.706658 10.483215 9.298302 9.478881 14.233771 14.187674 15.042816 13.201753 14.043813 12.293542 7.748975 7.940553 14.937372 14.062389 14.009362 7.040559 6.810453 5.457761 5.160867 4.444499 4.785839 3.128799 2.578810 2.535001 3.093500 1.774486 0.000000 13.656019 12.648792 15.136496 14.927765 13.961629 12.498848 16.432325 15.343640 11.237671 9.941772 16.045663 8.673293 7.363583 6.100613 4.782249 3.540818 2.204999 1.105755 14.952748 14.120529 14.024736 12.606077 11.344429 11.360801 16.610944 16.471783 17.320748 15.538234 16.265490 14.510357 10.027515 10.020510 17.026855 16.100172 15.951968 8.793820 8.789250 7.468199 7.466165 6.266689 6.268754 4.939279 4.939774 3.820388 3.819984 2.527550 2.532550 0.000000 12.808258 12.088767 14.512349 14.146384 13.457335 11.760761 15.864808 14.715426 10.411901 9.241682 15.155588 7.861884 6.725774 5.317113 4.284501 2.841379 2.198175 1.106586 14.190088 13.736887 13.540822 11.889741 10.517830 10.386783 16.152253 15.904113 16.691901 15.023985 15.571884 13.837737 9.506418 9.334870 16.172557 15.192031 14.968326 7.786375 7.979375 6.852129 7.073946 5.491806 5.202561 4.477226 4.813829 3.158341 2.616360 2.550428 3.108326 1.787463 0.000000 12.821547 11.894731 14.354261 14.154727 13.272624 11.755739 15.726220 14.408900 10.411863 9.240138 15.196331 7.864205 6.726369 5.321569 4.285963 2.847460 2.198332 1.106505 14.301993 13.427035 13.465772 12.008959 10.367971 10.541308 15.918791 15.869364 16.557292 14.609643 15.284910 13.508232 9.335000 9.500383 16.212464 15.142829 15.125894 7.991584 7.782377 7.078379 6.844760 5.202324 5.505654 4.817276 4.471204 2.619124 3.173572 3.108222 2.545769 1.787323 1.785660 0.000000 1.5755845 0.0794620 0.0777760 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= 226 226 226 227 228 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 14878 NPrTT= 72864 LenC2= 11161 LenP2D= 34542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.23D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 225 225 225 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -777.767896488904 -777.928334887380 -0.160438398477 -778.267794727748 -0.339459840367 -778.269867610019 -0.002072882271 -778.275472334001 -0.005604723982 -778.275584652476 -0.000112318475 -778.275589858611 -0.000005206135 -778.275737859311 -0.000148000700 -778.275739332083 -0.000001472772 -778.275739102681 0.000000229401 -778.275739507039 -0.000000404357 -778.275739511249 -0.000000004211 -778.275739511495 -0.000000000246 -778.275739511528 -0.000000000033 -778.275739511567 -0.000000000040 -778.275739512 15 7.748075967964e+02 -4.482022514947e+03 1.593346242620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200186 IEndB= 200186 NGot= 402653184 MDV= 402529419 LenX= 402529419 LenY= 402469442 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. -5.21459338e-01 -2.31876211e-01 -4.83552370e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009675064 -0.016302142 0.010350330 0.012264739 0.020652620 0.001361341 -0.005649420 0.000643741 -0.009096913 -0.001981196 -0.000138060 0.002538400 -0.004926414 0.004069835 0.002750663 0.000308006 0.007296935 0.018896687 -0.002628436 -0.000133724 0.001420943 0.008716138 -0.000750694 0.006037609 0.004957267 -0.000498888 -0.000695832 0.001129284 0.001303975 0.004579223 -0.003594207 -0.004882312 0.001760718 -0.000584915 -0.001895992 -0.006826968 0.000151746 0.001920791 0.006772483 0.000024631 -0.001825105 -0.006573753 0.000220525 0.001824367 0.006507646 0.001190963 -0.001683258 -0.006085570 0.001046917 0.000134643 0.000763573 0.005704991 -0.000577713 -0.002167014 -0.004805635 0.001025455 -0.003113410 -0.007011596 -0.002138308 -0.002792765 -0.004428515 -0.003794850 -0.007434296 0.003378582 -0.002110487 -0.006720067 -0.000717715 -0.002907585 -0.005134861 -0.000495284 -0.000453806 -0.005642918 -0.002497981 0.006360121 -0.000181621 0.001777246 -0.002545918 -0.007818674 -0.003271817 -0.003773663 0.002993891 -0.004121110 0.006631184 -0.001899830 -0.004700313 -0.004633975 0.002957046 0.000761415 0.000416558 0.001246027 0.000430854 0.001360781 -0.000284902 0.000530474 -0.001327608 0.000522626 -0.006433346 -0.002211711 -0.001361447 0.000307811 0.003051366 0.001211907 0.002072990 -0.003210637 -0.002752137 -0.000169029 -0.001915240 0.000535526 -0.000185298 0.001845338 -0.000662607 -0.000049138 -0.001989897 0.000545466 -0.000070861 0.001938364 -0.000664002 -0.000058768 0.001966672 -0.000586268 -0.000040857 -0.001964206 0.000646893 0.000032459 -0.002042802 0.000528275 0.000016480 0.001982586 -0.000718163 -0.000015865 0.002200644 -0.000548611 0.000023267 -0.002134253 0.000795732 -0.000861343 -0.001215109 0.000351166 -0.000821512 0.001194614 -0.000422198 0.006434687 -0.000902874 -0.003156165 -0.000465758 -0.004425289 0.005271958 -0.000570205 0.006565515 0.001994863 0.020652620 0.004456439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.289775176168 -778.289801789301 -0.000026613133 -778.289801743814 0.000000045487 -778.289801832185 -0.000000088371 -778.289801836576 -0.000000004391 -778.289801837374 -0.000000000798 -778.289801837364 0.000000000010 -778.289801837 7 7.740853544298e+02 -4.456774261401e+03 1.581143071649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200186 IEndB= 200186 NGot= 402653184 MDV= 402529419 LenX= 402529419 LenY= 402469442 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759652 -18.757584 -9.983800 -9.948918 -9.939562 -9.915562 -9.890976 -9.884696 -9.883285 -9.883009 -9.881126 -9.880487 -9.880030 -9.879922 -9.879837 -9.879753 -9.875558 -9.875132 -0.962701 -0.899194 -0.752679 -0.724539 -0.710198 -0.687237 -0.668217 -0.652700 -0.621896 -0.617213 -0.596578 -0.564656 -0.561634 -0.529910 -0.510472 -0.504752 -0.502605 -0.484076 -0.447672 -0.430687 -0.420139 -0.419795 -0.411869 -0.402303 -0.390185 -0.379205 -0.373608 -0.368085 -0.360147 -0.354267 -0.347004 -0.346440 -0.340256 -0.337301 -0.333691 -0.329109 -0.316416 -0.316213 -0.312481 -0.302736 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2018 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.260043 -0.235777 0.336915 -0.019820 -0.407641 0.018841 -0.772637 -0.748806 -0.445229 -0.420381 -0.778181 -0.377346 -0.396606 -0.392489 -0.382458 -0.360391 -0.360051 -0.710314 0.196489 0.227808 0.193440 0.210398 0.227606 0.224652 0.221379 0.215690 0.221069 0.206088 0.222089 0.257722 0.201229 0.199851 0.211712 0.246580 0.232643 0.196358 0.196949 0.197977 0.198275 0.198178 0.198009 0.194723 0.194830 0.192017 0.191935 0.196428 0.196487 0.217568 0.213103 0.213135 0.00000 -9.91556 -9.89098 -9.88470 -9.88329 -9.88301 -9.88113 -9.88049 -9.88003 -9.87992 -9.87984 -9.87975 -9.87556 -9.87513 -0.96270 -0.89919 -0.75268 -0.72454 -0.71020 -0.68724 -0.66822 -0.65270 -0.62190 -0.61721 -0.59658 -0.56466 -0.56163 -0.52991 -0.51047 -0.50475 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75965 -18.75758 -9.98380 -9.94892 -9.93956 -9.91556 -9.89098 -9.88470 -9.88329 -9.88301 -9.88113 -9.88049 -9.88003 -9.87992 -9.87984 -9.87975 -9.87556 -9.87513 -0.96270 -0.89919 -0.75268 -0.72454 -0.71020 -0.68724 -0.66822 -0.65270 -0.62190 -0.61721 -0.59658 -0.56466 -0.56163 -0.52991 -0.51047 -0.50475 -0.50261 -0.48408 -0.44767 -0.43069 -0.42014 -0.41980 -0.41187 -0.40230 -0.39018 -0.37921 -0.37361 -0.36809 -0.36015 -0.35427 -0.34700 -0.34644 -0.34026 -0.33730 -0.33369 -0.32911 -0.31642 -0.31621 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13242 0.85928 0.94540 0.93205 0.95785 1.30760 1.13896 0.18237 0.45547 0.34643 1.13241 0.85931 0.94686 0.91423 1.08157 1.07024 1.25580 0.31594 0.26359 0.40021 1.17438 0.81404 0.72835 0.45642 0.85173 0.85612 0.86220 -0.03811 -0.01265 -0.02304 1.17450 0.81394 0.73990 0.57562 0.73244 0.90150 0.88914 -0.00065 0.08198 0.10299 1.17444 0.81402 0.74237 0.63600 0.74645 0.96021 0.86986 0.06012 0.26000 0.12600 1.17459 0.81394 0.76148 0.52236 0.84829 0.75556 0.86713 0.01806 0.08492 0.14186 1.17425 0.81428 0.72212 0.72084 0.88392 0.91962 0.90377 0.17474 0.23649 0.20896 1.17424 0.81427 0.72272 0.71076 0.93357 0.88804 0.88895 0.24462 0.18370 0.16782 1.17425 0.81413 0.72538 0.63102 0.85328 0.93286 0.89205 0.06109 0.21723 0.14975 1.17429 0.81424 0.72274 0.61995 0.85462 0.92488 0.87830 0.05626 0.19937 0.13468 1.17421 0.81427 0.72400 0.70933 0.90243 0.92194 0.89968 0.19714 0.23651 0.19034 1.17431 0.81422 0.72355 0.61940 0.85995 0.91173 0.88029 0.04791 0.20168 0.14551 1.17431 0.81421 0.72336 0.61965 0.86019 0.91198 0.87903 0.05243 0.20551 0.14600 1.17431 0.81421 0.72365 0.61816 0.86028 0.91124 0.87932 0.05228 0.20141 0.14639 1.17431 0.81422 0.72389 0.61751 0.86065 0.91115 0.87906 0.04885 0.19640 0.14661 1.17432 0.81423 0.72491 0.61160 0.85974 0.91079 0.87849 0.04436 0.19338 0.14142 1.17431 0.81428 0.72451 0.60681 0.85394 0.91336 0.88116 0.04747 0.19388 0.14691 1.17427 0.81436 0.72500 0.68401 0.88040 0.91559 0.90223 0.16300 0.23352 0.20452 0.51598 0.30061 0.51654 0.25352 0.51345 0.30112 0.51548 0.30339 0.50987 0.26557 0.51072 0.27771 0.50955 0.27359 0.51029 0.27843 0.51078 0.26562 0.51054 0.28965 0.51206 0.27683 0.50730 0.23380 0.51199 0.25937 0.51389 0.30530 0.51052 0.27549 0.50960 0.25064 0.50882 0.25765 0.51403 0.29554 0.51377 0.28893 0.51390 0.29437 0.51376 0.29018 0.51374 0.29380 0.51383 0.29472 0.51368 0.29755 0.51366 0.29664 0.51351 0.29883 0.51357 0.29901 0.51419 0.29142 0.51419 0.29103 0.51145 0.27405 0.51096 0.27956 0.51098 0.27919 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.257839 -0.240155 0.330545 -0.011377 -0.389470 0.011813 -0.759001 -0.728689 -0.451053 -0.379323 -0.769834 -0.378547 -0.386663 -0.381260 -0.372659 -0.353252 -0.356618 -0.696906 0.183415 0.229933 0.185428 0.181129 0.224556 0.211574 0.216860 0.211278 0.223600 0.199818 0.211102 0.258905 0.228641 0.180807 0.213993 0.239762 0.233525 0.190428 0.197299 0.191724 0.196055 0.192457 0.191444 0.188768 0.189706 0.187659 0.187424 0.194395 0.194787 0.214499 0.209483 0.209832 0.00000 -6.14244258e-01 -2.25437993e-01 -5.75703024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5613 -0.5730 -1.4633 2.2152 -103.2321 -114.2887 -116.1459 0.5439 5.2787 1.9700 7.9901 -3.0664 -4.9237 0.5439 5.2787 1.9700 -164.9008 47.5813 -9.5069 -14.6262 9.0036 -23.0318 -18.4101 17.6231 -6.9298 -1.1896 -17586.4609 -683.0298 -590.5783 -463.0224 106.7247 -485.8761 89.3870 150.6658 108.0832 -3017.1622 -3056.4834 -209.4666 30.7639 70.8756 -164.6137 0 -778.2898018 7.037E-9 1.222E-5 5.9404447,-2.2798109,-3.6606339,0.4043913,3.9245518,1.464633 C01 [X(C16H32O2)] -0.6142443 -0.225438 -0.575703 @ 0.000037376 0.000008761 -0.000012036 0.000027114 0.000025146 -0.000000440 0.000021315 -0.000012606 -0.000005249 -0.000021255 0.000012547 -0.000040537 -0.000048456 -0.000006303 0.000014276 -0.000051795 -0.000019989 0.000024461 0.000001185 0.000006775 -0.000006737 0.000000680 -0.000002109 0.000025893 0.000030910 0.000002281 -0.000033811 -0.000023350 -0.000009541 0.000028924 -0.000001419 -0.000016025 0.000015919 0.000008127 -0.000003923 -0.000008428 -0.000002461 0.000000774 0.000006866 -0.000004340 0.000002114 0.000003574 0.000011034 0.000004549 0.000006247 -0.000012560 0.000001235 0.000006149 0.000007993 0.000016465 0.000002715 0.000001156 -0.000007606 -0.000004877 0.000005953 -0.000003801 -0.000006201 -0.000000998 0.000010855 0.000012654 0.000004908 0.000002637 -0.000011068 0.000004519 0.000006116 -0.000018061 0.000002139 -0.000010436 0.000004271 -0.000008254 -0.000010766 -0.000000646 -0.000000278 0.000004314 0.000005422 0.000002512 0.000009505 -0.000005417 0.000004262 0.000007606 0.000000437 0.000000063 0.000000570 0.000007509 0.000001155 -0.000010500 0.000000239 0.000001534 -0.000009542 0.000007144 0.000002935 0.000006167 0.000006820 0.000007146 0.000004745 -0.000010338 0.000003544 0.000003059 -0.000017286 -0.000003224 -0.000017032 -0.000010996 0.000002057 -0.000006182 -0.000015591 -0.000012569 -0.000003139 -0.000006579 0.000002544 -0.000006933 -0.000000022 0.000004296 0.000005568 -0.000003385 0.000001762 0.000007689 0.000002798 0.000004604 -0.000006094 0.000002303 -0.000004691 -0.000003452 -0.000006953 -0.000000559 0.000004937 0.000000259 -0.000001700 0.000009227 0.000006917 0.000001694 -0.000004359 0.000006896 -0.000001092 -0.000002022 -0.000005608 0.000001498 0.000004735 0.000003845 -0.000001917 0.000005094 0.000009109 -0.000002723 0.000006087 0.000009065 0.000002047 -0.000001750 -0.000001768 -0.000004421 -0.000005445 0.000011322 224.1699999999999 AuxInfo=1/0/N:18,11,7,8,17,16,15,14,13,12,10,9,5,4,6,3,2,1/E:(3,4)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s9;s4;s10;s12;s13;s14;s15;s16;s17;s4;s5;s5;s6;s9;s9;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000237908 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,11,7,8,17,16,15,14,13,12,10,9,5,4,6,3,2,1/E:(3,4)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s9;s4;s10;s12;s13;s14;s15;s16;s17;s4;s5;s5;s6;s9;s9;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12885.inp" -scrdir="/scratch/" chk=000237908-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 000237908 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000312 0.000071 0.080100 0.024435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.738199e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.2560390760 244 560 244 72 72 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,11,7,8,17,16,15,14,13,12,10,9,5,4,6,3,2,1/E:(3,4)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s9;s4;s10;s12;s13;s14;s15;s16;s17;s4;s5;s5;s6;s9;s9;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411549 0.000000 2.504129 2.514370 0.000000 1.488311 2.887609 1.567354 0.000000 2.845187 1.472672 1.557001 2.498342 0.000000 1.461616 1.465225 2.917878 2.437905 2.407582 0.000000 3.860984 3.837439 1.548114 2.555322 2.510166 4.274959 0.000000 3.055782 3.038353 1.546575 2.578802 2.538067 3.627330 2.547933 0.000000 2.420507 2.426414 4.302217 3.767396 3.744461 1.523219 5.741631 4.676185 0.000000 3.816926 2.994050 5.309483 4.992952 4.347894 2.558492 6.647372 5.775816 1.544116 0.000000 2.405025 4.296559 2.630838 1.529095 3.921498 3.733859 3.202037 3.107851 4.817584 6.206587 0.000000 4.987810 4.393543 6.695840 6.310912 5.812758 3.932761 8.099306 6.974230 2.568964 1.544708 7.377016 0.000000 6.347214 5.394503 7.828439 7.570262 6.740802 5.137375 9.145434 8.177853 3.954227 2.579037 8.744804 1.544998 0.000000 7.569417 6.789766 9.198166 8.883075 8.184428 6.480563 10.570253 9.424690 5.151095 3.963082 9.954417 2.582147 1.545339 0.000000 8.909999 7.910599 10.379824 10.152708 9.236787 7.720484 11.681582 10.664913 6.499852 5.162206 11.306191 3.965756 2.583177 1.545313 0.000000 10.152458 9.286542 11.735639 11.460940 10.654875 9.049040 13.084887 11.930567 7.734339 6.509758 12.535026 5.165405 3.966679 2.583263 1.545454 0.000000 11.482261 10.459121 12.943624 12.735749 11.770138 10.303882 14.234488 13.188378 9.067044 7.745644 13.876072 6.512846 5.166624 3.966900 2.583448 1.545730 0.000000 12.729648 11.814866 14.283753 14.035185 13.163385 11.618585 15.616592 14.457012 10.311643 9.071825 15.110576 7.742732 6.508600 5.160600 3.962380 2.577345 1.544189 0.000000 2.115138 3.225230 2.176509 1.117790 2.701934 2.646091 2.714807 3.517899 4.048192 5.077696 2.177426 6.471156 7.618155 8.990983 10.182820 11.540148 12.755533 14.096867 0.000000 3.831619 2.061011 2.208112 3.481489 1.103213 3.331296 2.827823 2.737448 4.486433 4.898296 4.793178 6.299028 7.093852 8.523604 9.485642 10.906825 11.956624 13.359190 3.743362 0.000000 3.259774 2.122060 2.199386 2.770750 1.115185 2.677931 2.681248 3.504845 4.076691 4.496341 4.234646 6.031910 6.838846 8.342997 9.310158 10.778897 11.829342 13.266136 2.498740 1.806706 0.000000 2.104320 2.100962 3.262773 2.654856 2.624618 1.120478 4.335600 4.327796 2.210739 2.820352 4.005310 4.271651 5.294907 6.709696 7.841926 9.228338 10.407380 11.770422 2.367840 3.610982 2.401357 0.000000 2.659919 2.625494 4.399126 4.039927 3.990041 2.137370 5.926968 4.392082 1.106299 2.190293 4.938321 2.816330 4.258971 5.286584 6.695415 7.829629 9.212048 10.385673 4.580452 4.584530 4.579827 3.098917 0.000000 2.578799 3.370578 4.862426 3.986438 4.534345 2.137932 6.254012 5.292402 1.106553 2.191817 4.796139 2.826838 4.266906 5.300344 6.707391 7.845951 9.226674 10.404349 4.188684 5.393506 4.759040 2.565562 1.782483 0.000000 4.672645 4.122219 2.195626 3.518808 2.708722 4.873385 1.106664 2.842310 6.296135 7.048472 4.243765 8.502874 9.443290 10.883773 11.917239 13.340041 14.429063 15.831446 3.692498 2.575303 2.933296 4.969233 6.418787 6.944913 0.000000 4.099418 4.143095 2.211736 2.747784 2.809281 4.392298 1.107473 3.521495 5.912977 6.718406 3.470980 8.220944 9.197495 10.664417 11.723192 13.162135 14.269598 15.682882 2.437368 3.276228 2.517940 4.166343 6.290580 6.343301 1.788446 0.000000 4.285356 4.694627 2.204701 2.898737 3.490394 4.991549 1.104441 2.766991 6.408239 7.462738 2.983603 8.863150 10.000237 11.382324 12.557716 13.925234 15.123797 16.475060 3.192767 3.808010 3.738815 5.123907 6.509750 6.816804 1.781537 1.789563 0.000000 4.018600 3.393911 2.191510 3.538077 2.762651 4.322435 2.807702 1.106433 5.333466 6.239630 4.154348 7.434108 8.515445 9.772204 10.927893 12.208342 13.403200 14.688104 4.348949 2.500353 3.756492 4.993461 5.001670 6.085408 2.652367 3.845011 3.107256 0.000000 3.534796 4.055638 2.204900 2.887450 3.513850 4.418695 2.799196 1.104951 5.438067 6.669173 2.840351 7.815900 9.096135 10.296993 11.591305 12.817858 14.117649 15.352570 3.871488 3.761588 4.367508 5.088373 5.116623 5.902676 3.206906 3.802484 2.561864 1.784614 0.000000 2.694476 2.720519 2.192328 2.796625 2.799466 3.211398 3.510078 1.102861 3.959484 5.109416 3.364148 6.163633 7.424762 8.583584 9.873680 11.076570 12.376659 13.596223 3.816232 3.076315 3.841461 4.125790 3.488967 4.589410 3.846794 4.372578 3.788094 1.789657 1.793363 0.000000 4.139181 2.630322 5.125726 5.143573 3.958062 2.779219 6.412929 5.520587 2.172545 1.106682 6.471905 2.184590 2.818554 4.259470 5.290565 6.697340 7.834342 9.209403 5.274088 4.282548 4.177561 3.106032 2.537418 3.096261 6.646162 6.550732 7.301394 5.797118 6.512087 4.906545 0.000000 4.108039 3.395269 5.552645 5.126410 4.531110 2.803302 6.742777 6.279501 2.183128 1.110713 6.386354 2.178575 2.807529 4.251016 5.280978 6.690319 7.826400 9.204312 4.965844 5.161305 4.402053 2.605358 3.104257 2.539454 7.181080 6.630129 7.602047 6.772373 7.164960 5.756546 1.777504 0.000000 3.390924 4.990642 2.900284 2.186795 4.314144 4.595424 2.899860 3.449169 5.806054 7.127646 1.104021 8.370800 9.691992 10.951035 12.267068 13.533291 14.845358 16.110095 2.552165 5.084709 4.519973 4.733724 5.958648 5.830164 3.944328 3.097932 2.385842 4.355750 3.002750 3.990698 7.319963 7.239794 0.000000 2.648936 4.485355 2.923571 2.179095 4.268042 4.047185 3.672807 2.813779 4.933113 6.400354 1.102943 7.449296 8.879037 10.003969 11.406517 12.570649 13.954589 15.136367 3.100026 5.014183 4.819391 4.576576 4.806355 4.950295 4.582787 4.203986 3.348945 3.874993 2.327529 2.904411 6.632550 6.756522 1.795259 0.000000 2.629047 4.844854 3.565008 2.165984 4.662998 3.969505 4.155685 4.121345 4.869674 6.275748 1.103536 7.346834 8.738983 9.884188 11.259730 12.441719 13.804330 15.002327 2.484143 5.632163 4.838994 4.117017 5.097249 4.598358 5.232514 4.224984 3.971966 5.194363 3.888014 4.211418 6.717289 6.368403 1.790029 1.783377 0.000000 5.081664 4.990309 7.088697 6.464606 6.368944 4.223058 8.493743 7.416661 2.797664 2.182598 7.383054 1.110496 2.180163 2.811867 4.254538 5.285532 6.693841 7.824584 6.583572 6.991132 6.534229 4.484245 3.137597 2.600424 9.016663 8.561530 9.186531 8.005228 8.161773 6.596698 3.099650 2.536032 8.410033 7.477219 7.189563 0.000000 5.114831 4.509575 6.766715 6.485989 5.979868 4.212642 8.241205 6.794474 2.794527 2.178474 7.466252 1.110160 2.179561 2.809957 4.252304 5.281332 6.689981 7.818185 6.825630 6.374372 6.389010 4.796337 2.585627 3.151922 8.602978 8.506295 8.947168 7.206537 7.604295 5.878364 2.536561 3.093857 8.488085 7.375302 7.509308 1.776179 0.000000 6.528133 5.628521 7.996849 7.660620 6.861807 5.265289 9.216480 8.542403 4.246458 2.809858 8.874995 2.180354 1.110434 2.179937 2.812030 4.255462 5.285636 6.690763 7.545797 7.279149 6.778681 5.185385 4.795001 4.457317 9.544013 9.134732 10.106124 8.914403 9.467049 7.885420 3.144463 2.580569 9.776447 9.140736 8.807526 2.535604 3.095631 0.000000 6.551152 5.203946 7.709735 7.675622 6.499078 5.253956 8.981042 8.005265 4.241856 2.804008 8.941415 2.179058 1.110089 2.180185 2.811956 4.253603 5.284091 6.686665 7.754756 6.685868 6.635517 5.454452 4.451199 4.797812 9.150970 9.079683 9.885850 8.201835 8.988025 7.292403 2.588120 3.127804 9.840651 9.054797 9.067626 3.095138 2.534765 1.775863 0.000000 7.651980 6.863647 9.248019 9.006507 8.302142 6.652438 10.677489 9.290552 5.265632 4.248959 10.018938 2.809588 2.179486 1.110331 2.179931 2.810583 4.253801 5.275563 9.247660 8.577627 8.602986 7.053754 5.165711 5.479199 10.960268 10.884080 11.445960 9.598308 10.135397 8.379217 4.448768 4.783857 11.039122 9.947185 10.003849 3.134210 2.580092 3.095175 2.535220 0.000000 7.632847 7.191463 9.489266 8.994303 8.589642 6.661997 10.876844 9.757697 5.269933 4.253472 9.960250 2.811253 2.180344 1.110360 2.180119 2.813143 4.255466 5.280379 9.073756 9.048257 8.714499 6.848459 5.465260 5.184243 11.291069 10.930647 11.637304 10.214406 10.563009 8.900595 4.794433 4.446081 10.982480 10.025983 9.769250 2.583827 3.133344 2.535750 3.095841 1.775749 0.000000 9.041848 8.074522 10.509912 10.222513 9.328103 7.808440 11.739885 10.949360 6.683641 5.283492 11.409260 4.255394 2.813643 2.180357 1.110449 2.180012 2.811447 4.252317 10.131084 9.627755 9.268734 7.770697 7.050415 6.831749 11.999927 11.676617 12.644723 11.244086 11.886922 10.226871 5.473639 5.166128 12.336071 11.613398 11.314895 4.448297 4.788401 2.585563 3.137416 3.095802 2.535111 0.000000 9.055429 7.780703 10.289430 10.230359 9.060542 7.797356 11.552011 10.532325 6.677805 5.276969 11.457959 4.252265 2.810316 2.179949 1.110342 2.179882 2.811795 4.249794 10.284033 9.183212 9.160237 7.949039 6.818739 7.056171 11.685624 11.629479 12.465601 10.684497 11.505917 9.773886 5.170170 5.456364 12.383783 11.543103 11.515689 4.787659 4.444622 3.133073 2.582057 2.536353 3.095618 1.775867 0.000000 10.214505 9.340378 11.774519 11.557015 10.745093 9.173040 13.171295 11.824649 7.811498 6.687823 12.586692 5.283395 4.254317 2.812968 2.180661 1.110393 2.179608 2.801690 11.741353 10.948359 10.980885 9.481537 7.748933 7.968672 13.401917 13.340388 13.977038 12.069101 12.688299 10.918848 6.819001 7.041097 13.604929 12.525909 12.537597 5.465028 5.163323 4.789537 4.445605 2.583238 3.138045 3.096025 2.535562 0.000000 10.202382 9.586697 11.967797 11.550097 10.971925 9.182536 13.336603 12.197562 7.816405 6.693097 12.542261 5.285816 4.256740 2.813142 2.181205 1.110387 2.179700 2.805448 11.607764 11.324152 11.071950 9.332743 7.953326 7.770440 13.677132 13.381809 14.137164 12.567241 13.034692 11.326017 7.052129 6.818954 13.561460 12.590491 12.353252 5.170025 5.461735 4.451179 4.789956 3.133813 2.586204 2.536973 3.096276 1.775752 0.000000 11.584265 10.583984 13.048362 12.791154 11.842525 10.369719 14.282807 13.419499 9.199053 7.826792 13.959496 6.692386 5.285436 4.253624 2.811886 2.178469 1.109416 2.181748 12.714084 12.070621 11.797502 10.353738 9.472463 9.316326 14.498199 14.231853 15.196344 13.662619 14.361198 12.660056 7.959521 7.749308 14.901905 14.123383 13.848373 6.817166 7.042010 5.168749 5.464949 4.787006 4.445695 2.583188 3.136266 3.093686 2.532264 0.000000 11.591050 10.356759 12.866764 12.793095 11.627690 10.356947 14.123649 13.077491 9.191100 7.817919 13.995559 6.686959 5.279182 4.250661 2.807439 2.178157 1.109334 2.181848 12.831459 11.713700 11.706658 10.483214 9.298301 9.478880 14.233771 14.187675 15.042815 13.201752 14.043813 12.293542 7.748974 7.940554 14.937371 14.062389 14.009362 7.040559 6.810453 5.457761 5.160867 4.444499 4.785839 3.128800 2.578810 2.535001 3.093499 1.774487 0.000000 13.656019 12.648793 15.136497 14.927765 13.961630 12.498848 16.432326 15.343641 11.237671 9.941772 16.045663 8.673293 7.363583 6.100614 4.782249 3.540818 2.205000 1.105756 14.952748 14.120529 14.024737 12.606078 11.344429 11.360802 16.610945 16.471784 17.320748 15.538235 16.265490 14.510358 10.027515 10.020511 17.026856 16.100172 15.951969 8.793820 8.789250 7.468199 7.466166 6.266689 6.268754 4.939280 4.939775 3.820389 3.819984 2.527550 2.532551 0.000000 12.808257 12.088767 14.512349 14.146384 13.457335 11.760761 15.864808 14.715426 10.411900 9.241682 15.155588 7.861884 6.725774 5.317112 4.284501 2.841378 2.198175 1.106586 14.190088 13.736887 13.540822 11.889740 10.517830 10.386783 16.152253 15.904113 16.691901 15.023984 15.571884 13.837738 9.506417 9.334870 16.172557 15.192031 14.968326 7.786375 7.979375 6.852129 7.073946 5.491806 5.202561 4.477225 4.813829 3.158341 2.616360 2.550428 3.108327 1.787464 0.000000 12.821546 11.894732 14.354261 14.154727 13.272624 11.755740 15.726220 14.408901 10.411862 9.240139 15.196331 7.864206 6.726368 5.321569 4.285963 2.847460 2.198332 1.106505 14.301993 13.427035 13.465773 12.008959 10.367971 10.541308 15.918791 15.869365 16.557292 14.609643 15.284910 13.508232 9.335000 9.500383 16.212464 15.142829 15.125894 7.991584 7.782377 7.078379 6.844761 5.202324 5.505654 4.817276 4.471204 2.619124 3.173572 3.108222 2.545769 1.787323 1.785659 0.000000 C16H32O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,11,7,8,17,16,15,14,13,12,10,9,5,4,6,3,2,1/E:(3,4)/rA:50OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s3;s3;s6;s9;s4;s10;s12;s13;s14;s15;s16;s17;s4;s5;s5;s6;s9;s9;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5755844 0.0794620 0.0777760 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= 14878 NPrTT= 72864 LenC2= 11161 LenP2D= 34542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.23D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 226 228 228 228 228 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -777.807688286928 -777.959642218580 -0.151953931652 -778.280805752156 -0.321163533576 -778.283192472057 -0.002386719901 -778.289385458162 -0.006192986104 -778.289511133530 -0.000125675369 -778.289516829476 -0.000005695946 -778.289736505815 -0.000219676338 -778.289737338699 -0.000000832884 -778.289737296582 0.000000042117 -778.289737689883 -0.000000393301 -778.289737694036 -0.000000004154 -778.289737694101 -0.000000000065 -778.289737694104 -0.000000000002 -778.289737694158 -0.000000000055 -778.289737694 15 7.740857705337e+02 -4.456774850485e+03 1.581143303182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200602 IEndB= 200602 NGot= 402653184 MDV= 402529003 LenX= 402529003 LenY= 402469026 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652436 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= 630000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.55D+02 2.81D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.52D+01 5.54D-01. 150 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 2.74D-02 1.40D-02. 150 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 4.84D-06 2.09D-04. 55 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.61D-10 1.07D-06. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 6.96D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 658 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.650 -1.235 160.707 -1.131 1.649 149.988 281.377 -2.303 269.590 -2.544 -0.279 260.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4075S Tue Jan 9 16:43:44 2018 -18.75965 -18.75755 -9.98379 -9.94891 -9.93957 -9.91556 -9.89098 -9.88469 -9.88328 -9.88301 -9.88112 -9.88048 -9.88003 -9.87992 -9.87983 -9.87975 -9.87556 -9.87513 -0.96269 -0.89919 -0.75268 -0.72454 -0.71020 -0.68724 -0.66822 -0.65270 -0.62190 -0.61721 -0.59658 -0.56465 -0.56163 -0.52991 -0.51047 -0.50475 -0.50260 -0.48408 -0.44767 -0.43069 -0.42014 -0.41979 -0.41187 -0.40230 -0.39019 -0.37920 -0.37361 -0.36808 -0.36015 -0.35427 -0.34700 -0.34644 -0.34026 -0.33730 -0.33369 -0.32911 -0.31642 -0.31621 -0.31248 -0.30273 -0.29633 -0.29290 -0.29070 -0.28848 -0.27782 -0.27530 -0.27087 -0.26800 -0.26580 -0.26426 -0.26033 -0.24923 -0.21355 -0.20262 0.06066 0.06852 0.07931 0.08991 0.09364 0.09536 0.09901 0.10397 0.11133 0.11409 0.11517 0.12008 0.12449 0.13005 0.13938 0.14096 0.14535 0.14589 0.14995 0.15368 0.16017 0.16124 0.16397 0.16694 0.17059 0.17419 0.17638 0.18199 0.18301 0.18429 0.18801 0.19227 0.19737 0.20039 0.20306 0.20458 0.20787 0.21421 0.21823 0.21955 0.22501 0.22702 0.22902 0.23897 0.24157 0.24486 0.24703 0.25411 0.26642 0.26833 0.27141 0.28000 0.28253 0.28332 0.28868 0.30885 0.31290 0.31396 0.31465 0.32257 0.32534 0.33240 0.33939 0.34654 0.35245 0.35608 0.36323 0.37259 0.37778 0.38440 0.38815 0.39381 0.40561 0.40993 0.41358 0.42430 0.42632 0.43985 0.45477 0.46061 0.48272 0.48652 0.49143 0.49707 0.50551 0.50909 0.51923 0.52628 0.53162 0.53724 0.55548 0.55887 0.57459 0.59570 0.61129 0.63469 0.66854 0.73915 0.79002 0.81780 0.84218 0.84754 0.86375 0.86962 0.90426 0.90818 0.91827 0.93878 0.94859 0.95672 0.96540 0.97811 0.98324 0.98834 0.99325 1.01026 1.02309 1.02416 1.03137 1.04560 1.05459 1.06694 1.08239 1.08655 1.08894 1.09463 1.10092 1.12085 1.12703 1.13196 1.13670 1.15128 1.16422 1.16595 1.16855 1.17677 1.18271 1.18934 1.19441 1.19688 1.22318 1.23414 1.25270 1.27889 1.29813 1.30866 1.34186 1.34360 1.38466 1.46185 1.49515 1.56166 1.77445 1.83896 22.44901 22.49345 22.52759 22.56722 22.58959 22.59879 22.62015 22.62708 22.65090 22.65770 22.66446 22.67243 22.68559 22.69382 22.69831 22.70048 41.55523 41.58292 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.257878 -0.240083 0.330774 -0.011391 -0.389760 0.011781 -0.759052 -0.728635 -0.450845 -0.379341 -0.769708 -0.378550 -0.386671 -0.381264 -0.372682 -0.353231 -0.356666 -0.696903 0.183345 0.230026 0.185464 0.181093 0.224499 0.211557 0.216880 0.211269 0.223595 0.199815 0.211061 0.258902 0.228642 0.180799 0.213943 0.239701 0.233492 0.190427 0.197302 0.191730 0.196058 0.192461 0.191446 0.188777 0.189712 0.187658 0.187426 0.194408 0.194793 0.214501 0.209487 0.209835 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 O O C C C C C C C C C C C C C C C C -0.257878 -0.240083 0.330774 0.171955 0.025729 0.192874 -0.107308 -0.058856 -0.014789 0.030100 -0.082571 0.009179 0.001117 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