Gaussian 09 GINC-KIMIK2021 CBGUSER 000194256 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.25159999999977 0 1 AuxInfo=1/0/N:17,14,13,9,18,24,25,20,22,23,8,7,12,11,16,15,26,21,19,5,10,6,4,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:53OONCCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s5;s4;s6;s3s7;s8;s9s13;s10s11;s10;s3;s15;s1s16;s18s19;s1;s21;s21;s22;s23;s2s24s25;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s20;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-925.inp" -scrdir="/scratch/" chk=000194256.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194256 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 19 21 26 53 6 12 17 5 7 8 10 6 9 27 11 28 12 29 30 13 31 32 14 33 34 15 16 15 35 36 37 38 14 39 40 41 42 18 19 43 44 45 46 20 47 20 48 22 23 24 49 25 50 26 51 26 52 1.3968 1.3981 1.3768 0.9874 1.5021 1.493 1.4933 1.5549 1.5537 1.5492 1.5255 1.5492 1.5369 1.1177 1.544 1.1208 1.5394 1.1047 1.1056 1.5339 1.1068 1.1068 1.5346 1.105 1.1079 1.4106 1.4029 1.5039 1.1098 1.1137 1.1152 1.1097 1.5347 1.1082 1.1055 1.1064 1.1058 1.4067 1.3953 1.0892 1.102 1.1014 1.0997 1.3924 1.0904 1.402 1.0866 1.3986 1.4068 1.3973 1.0894 1.3895 1.0899 1.4017 1.0857 1.4086 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 19 26 6 6 12 5 5 5 7 7 8 4 4 4 6 6 9 3 3 3 5 5 11 4 4 4 12 12 29 4 4 4 13 13 31 5 5 5 14 14 33 4 4 15 6 6 6 15 15 35 3 3 3 7 7 37 8 8 8 14 14 39 9 9 9 13 13 41 10 10 11 10 10 19 3 3 3 44 44 45 15 15 20 1 1 16 18 18 19 1 1 22 21 21 24 21 21 25 22 22 26 23 23 26 2 2 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 53 12 17 17 7 8 10 8 10 10 6 9 27 9 27 27 5 11 28 11 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 16 16 15 35 36 35 36 36 7 37 38 37 38 38 14 39 40 39 40 40 13 41 42 41 42 42 11 18 18 19 43 43 44 45 46 45 46 46 20 47 47 16 20 20 19 48 48 22 23 23 24 49 49 25 50 50 26 51 51 26 52 52 24 25 25 118.8377 111.9929 112.0618 111.5458 111.6993 108.2051 108.4314 110.6239 109.1537 107.8114 112.5201 108.4111 111.9831 107.9345 112.3526 108.2996 107.7056 112.3996 108.8755 107.0027 111.3465 109.1714 107.8535 111.794 109.6882 109.8145 109.9375 109.4441 105.9963 111.988 110.2845 109.2442 109.9091 109.4894 105.7284 110.7651 110.0176 110.2109 110.1256 109.4471 106.1715 120.5955 119.9835 119.3707 115.2075 108.5858 108.5912 109.0298 109.4402 105.5466 115.1895 106.4088 109.0946 109.6746 109.9575 106.08 111.3471 109.6141 109.8214 109.6299 110.053 106.2442 110.8374 110.0487 109.8808 109.9513 109.9728 106.0394 122.6194 119.841 117.5394 119.2456 120.3659 120.3845 108.737 109.1974 114.971 106.9315 108.237 108.4721 121.3658 119.6022 119.0319 124.0609 113.3791 122.4629 117.7003 122.0202 120.2772 122.5498 114.5355 122.6746 118.7086 120.4617 120.8288 118.7549 119.6563 121.5865 118.6435 120.2694 121.0857 118.6218 121.7975 119.5806 122.6225 114.783 122.5943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 21 21 19 19 53 53 12 12 12 17 17 17 6 6 6 17 17 17 6 6 6 12 12 12 7 7 7 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 7 7 7 10 10 10 5 5 7 7 8 8 4 4 4 9 9 9 27 27 27 4 4 4 6 6 6 27 27 27 3 3 3 5 5 5 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 4 4 16 16 4 4 15 15 6 6 35 35 36 36 8 8 8 39 39 39 40 40 40 10 10 11 11 10 10 43 43 15 15 47 47 1 1 16 16 1 1 23 23 1 1 22 22 21 21 49 49 21 21 50 50 22 22 51 51 23 23 52 52 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 19 19 21 21 26 26 6 6 6 6 6 6 12 12 12 12 12 12 17 17 17 17 17 17 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 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 16 20 22 23 24 25 5 11 28 5 11 28 7 37 38 7 37 38 44 45 46 44 45 46 6 9 27 6 9 27 6 9 27 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 15 16 15 16 15 16 3 11 28 3 11 28 3 11 28 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 3 37 38 3 37 38 3 37 38 14 39 40 14 39 40 14 39 40 13 41 42 13 41 42 13 41 42 11 18 11 18 19 43 19 43 10 18 10 18 10 18 9 41 42 9 41 42 9 41 42 20 47 20 47 1 20 1 20 19 48 19 48 18 48 18 48 24 49 24 49 25 50 25 50 26 51 26 51 26 52 26 52 2 25 2 25 2 24 2 24 -26.3863 157.1264 -48.282 137.2117 -1.3649 178.8 -53.3753 70.4737 -173.2075 72.7063 -163.4446 -47.1259 47.4416 -74.3185 171.634 -78.5564 159.6835 45.6361 173.961 57.6182 -64.5388 -59.7584 -176.1011 61.7418 -60.6635 174.8215 56.4376 -178.9364 56.5486 -61.8353 57.2299 -67.2852 174.331 55.3389 -66.8775 177.0168 173.1504 50.9339 -65.1718 -64.339 173.4445 57.3388 -56.0566 -178.7921 65.414 -173.7256 63.5389 -52.255 66.6343 -56.1013 -171.8952 -28.2388 154.3563 89.8951 -87.5099 -149.6884 32.9066 61.0138 -61.4501 179.5785 -174.691 62.8451 -56.1263 -55.8527 -178.3166 62.712 -57.3666 -179.3572 63.8997 -179.6605 58.3489 -58.3942 61.1531 -60.8375 -177.5806 -89.5218 147.897 33.6014 34.9503 -87.6309 158.0734 154.706 32.1248 -82.1708 -49.4818 70.4985 -173.2199 72.5918 -167.428 -51.1464 -171.3728 -51.3925 64.8891 56.7556 -64.7233 178.9101 179.704 58.225 -58.1416 -64.5737 173.9473 57.5808 55.7497 -66.0904 177.5038 177.677 55.8369 -60.5689 -65.9661 172.1938 55.788 1.3587 -178.4777 178.7794 -1.057 178.7557 -0.5241 1.3189 -177.9609 -4.6 175.24 117.7435 -62.4165 -127.2709 52.5691 -55.5955 66.3016 -177.2957 65.8743 -172.2286 -55.8259 -177.616 -55.7189 60.6838 0.0587 -179.9657 -179.786 0.1897 -176.7903 -0.6122 2.4894 178.6675 0.6489 -179.9074 -179.327 0.1168 176.1764 -3.2775 -0.3746 -179.8285 -174.2556 5.4115 -0.1944 179.4727 174.2556 -5.2025 -0.243 -179.7011 0.381 179.9523 -179.2848 0.2865 0.4717 -179.6196 179.9189 -0.1724 -179.9704 -0.1481 0.4619 -179.7158 179.5469 -0.2882 -0.3639 179.8009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 112255 LenC2= 19202 LenP2D= 60133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.70D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00401 0.00470 0.00491 0.00553 0.00559 0.00804 0.00912 0.01306 0.01556 0.01621 0.01864 0.01973 0.01997 0.02018 0.02028 0.02067 0.02075 0.02081 0.02092 0.02094 0.02106 0.02110 0.02113 0.02117 0.02132 0.02151 0.02236 0.02369 0.02670 0.02942 0.03370 0.03550 0.03793 0.03985 0.04087 0.04330 0.04412 0.04572 0.04766 0.04837 0.04914 0.04974 0.05107 0.05324 0.05538 0.05597 0.05719 0.05830 0.06591 0.06620 0.06908 0.07373 0.07439 0.08037 0.08042 0.08056 0.08161 0.08206 0.08389 0.08563 0.09391 0.09533 0.09800 0.10628 0.11061 0.11249 0.12043 0.13474 0.14134 0.15611 0.15776 0.15927 0.15975 0.16000 0.16000 0.16002 0.16005 0.16021 0.16051 0.16080 0.16310 0.16505 0.18009 0.19281 0.21387 0.21983 0.22427 0.22965 0.23118 0.23464 0.23770 0.24205 0.24754 0.24992 0.25170 0.25901 0.26260 0.26657 0.27303 0.27571 0.27667 0.28144 0.28577 0.28977 0.29309 0.29929 0.31137 0.31554 0.31743 0.31845 0.32195 0.32267 0.32583 0.32606 0.32729 0.32805 0.32840 0.32929 0.33016 0.33045 0.33067 0.33088 0.33117 0.33167 0.33374 0.33472 0.33576 0.33695 0.34059 0.34781 0.34876 0.34904 0.34982 0.35243 0.35417 0.36050 0.39249 0.41306 0.41625 0.42045 0.43713 0.44792 0.44955 0.45529 0.45729 0.45988 0.46132 0.46977 0.47666 0.49490 0.50546 0.51405 RFO step: Lambda=-1.78167235D-07. 1 2 3 0.00079492 0.00000103 0.00000000 0.00000043 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 2.68722 2.68189 2.66253 1.86890 2.82807 2.81523 2.79189 2.95334 2.96514 2.94164 2.91795 2.94321 2.92466 2.10159 2.92542 2.09525 2.93238 2.09688 2.09438 2.92159 2.09226 2.09819 2.92608 2.09574 2.09318 2.69654 2.67906 2.88469 2.09563 2.09121 2.08927 2.08975 2.92497 2.09435 2.09293 2.09776 2.09302 2.67954 2.66389 2.06708 2.08888 2.08920 2.11274 2.66057 2.07331 2.66486 2.06695 2.67102 2.67145 2.66860 2.06784 2.66120 2.06703 2.67509 2.07459 2.67276 2.06672 2.10368 1.93361 1.95577 1.98397 1.98681 1.88094 1.88714 1.91746 1.90660 1.89195 1.97748 1.89812 1.95808 1.86109 1.98823 1.88170 1.87066 1.95889 1.93722 1.85378 1.92426 1.90445 1.88213 1.95390 1.88940 1.91480 1.91842 1.91440 1.87094 1.97219 1.93785 1.87310 1.93150 1.89688 1.84653 1.94068 1.91034 1.92121 1.92336 1.90156 1.86519 2.09841 2.10767 2.07470 2.01258 1.89247 1.88199 1.89047 1.92514 1.85467 1.98332 1.89116 1.88804 1.90754 1.92415 1.86571 1.93652 1.91251 1.91701 1.90890 1.92283 1.86466 1.93717 1.90696 1.92366 1.90433 1.92557 1.86456 2.13213 2.07916 2.07175 2.10873 2.10014 2.07430 1.90326 1.90596 2.01629 1.87998 1.87598 1.87786 2.12879 2.07467 2.07971 2.14181 2.03041 2.10854 2.06617 2.13061 2.08640 2.14807 2.02954 2.10218 2.08658 2.09998 2.09660 2.09442 2.07602 2.11274 2.09429 2.08588 2.10297 2.09007 2.11643 2.07669 2.14616 2.03827 2.09876 -0.65399 2.56192 -0.65526 2.57458 -0.01369 3.12617 -0.97394 1.18816 -3.05378 1.30937 -2.81172 -0.77047 0.88739 -1.23637 3.03013 -1.39447 2.76496 0.74827 3.00739 0.95732 -1.16150 -1.00794 -3.05801 1.10635 -1.03040 3.03738 0.99444 -3.08937 0.97841 -1.06453 1.02767 -1.18774 3.05251 0.96553 -1.15174 3.09516 3.01192 0.89465 -1.14164 -1.10891 3.05700 1.02071 -0.97763 3.12344 1.11318 -3.02009 1.08097 -0.92928 1.15205 -1.03007 -3.04033 -0.53155 2.68533 1.51967 -1.54663 -2.64422 0.57266 1.06110 -1.10820 3.11098 -3.02406 1.08982 -0.97418 -0.95043 -3.11974 1.09945 -0.99523 -3.12430 1.11376 3.12189 0.99281 -1.05231 1.04198 -1.08710 -3.13222 -1.52184 2.63897 0.63770 0.65989 -1.46250 2.81943 2.73754 0.61516 -1.38610 -0.90361 1.21101 -3.02636 1.19684 -2.97173 -0.92591 -3.03346 -0.91884 1.12697 0.98414 -1.12556 3.11432 -3.11349 1.06000 -0.98331 -1.09296 3.08052 1.03722 0.96212 -1.13865 3.10075 3.08363 0.98285 -1.06093 -1.15837 3.02404 0.98026 0.09481 -3.06524 -3.12066 0.00248 3.08406 -0.05243 0.01675 -3.11974 -0.15739 3.00258 1.96606 -1.15715 -2.29404 0.86594 -0.95080 1.15154 -3.08831 1.16103 -3.01982 -0.97649 -3.07758 -0.97525 1.06809 -0.01382 3.13182 3.10996 -0.02758 -3.08937 -0.02533 0.04719 3.11123 0.00571 -3.13961 -3.13995 -0.00208 3.08266 -0.05531 0.01386 -3.12410 -3.06238 0.07117 -0.01257 3.12098 3.06192 -0.07387 0.00609 -3.12970 0.00895 3.14061 -3.12461 0.00705 0.00402 -3.14020 3.13968 -0.00454 3.14089 0.00108 0.00932 -3.13048 3.13568 -0.00760 -0.00335 3.13656 0.00001 0.00001 0.00011 0.00004 0.00004 0.00000 -0.00009 0.00005 -0.00003 -0.00001 -0.00004 -0.00007 0.00003 0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 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0.00008 -0.00006 -0.00003 0.00004 0.00036 0.00026 0.00062 0.00053 0.00072 0.00023 0.00074 0.00025 0.00001 -0.00014 0.00010 -0.00005 -0.00077 -0.00063 -0.00031 -0.00016 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00008 -0.00001 -0.00003 0.00002 0.00001 -0.00008 -0.00008 -0.00001 -0.00004 0.00001 -0.00002 0.00007 -0.00004 0.00008 -0.00003 -0.00007 0.00003 -0.00004 0.00006 -0.00005 -0.00003 0.00021 0.00006 0.00033 0.00018 -0.00010 0.00022 -0.00010 -0.00001 -0.00011 -0.00043 0.00013 0.00001 0.00022 -0.00001 0.00013 -0.00003 -0.00001 0.00010 0.00002 0.00003 -0.00001 -0.00001 -0.00005 -0.00011 -0.00001 0.00003 -0.00010 0.00002 -0.00008 0.00000 0.00008 -0.00003 -0.00002 -0.00001 -0.00003 0.00007 -0.00005 0.00004 0.00001 -0.00003 0.00004 -0.00010 0.00001 0.00005 0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00005 0.00002 -0.00003 0.00002 -0.00004 0.00002 -0.00014 -0.00023 -0.00015 -0.00004 -0.00028 -0.00017 0.00009 0.00005 0.00000 0.00017 -0.00015 0.00006 0.00027 -0.00018 0.00001 0.00001 -0.00020 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-0.00037 -0.00063 -0.00042 -0.00028 -0.00054 -0.00033 -0.00004 0.00009 0.00005 -0.00003 0.00010 0.00006 -0.00010 0.00003 -0.00001 0.00065 0.00053 0.00055 0.00081 0.00069 0.00071 0.00068 0.00057 0.00059 0.00053 0.00003 0.00045 -0.00005 0.00048 -0.00002 0.00050 0.00069 0.00023 0.00091 0.00110 0.00064 0.00067 0.00086 0.00040 0.00025 0.00043 0.00039 -0.00005 0.00013 0.00009 0.00006 0.00024 0.00020 -0.00130 -0.00173 -0.00190 -0.00141 -0.00185 -0.00201 -0.00094 -0.00137 -0.00154 0.00008 -0.00010 0.00004 -0.00014 -0.00032 -0.00018 -0.00001 -0.00020 -0.00006 -0.00019 -0.00018 -0.00029 -0.00005 -0.00003 -0.00015 -0.00011 -0.00010 -0.00021 0.00009 0.00011 -0.00006 -0.00015 -0.00013 -0.00030 0.00003 0.00005 -0.00012 -0.00136 -0.00102 -0.00088 -0.00054 0.00070 0.00053 0.00020 0.00003 0.00193 0.00160 0.00267 0.00233 0.00280 0.00247 -0.00015 -0.00016 -0.00004 -0.00012 -0.00012 0.00000 -0.00006 -0.00006 0.00006 0.00047 0.00038 0.00080 0.00071 0.00054 0.00024 0.00070 0.00041 -0.00004 -0.00016 0.00005 -0.00007 -0.00060 -0.00049 -0.00032 -0.00020 -0.00026 -0.00025 -0.00004 -0.00004 0.00022 0.00022 0.00002 0.00002 0.00004 0.00006 0.00003 0.00005 0.00001 -0.00005 0.00001 -0.00005 0.00013 -0.00002 0.00011 -0.00004 -0.00015 -0.00001 -0.00010 0.00004 2.68717 2.68186 2.66274 1.86896 2.82841 2.81542 2.79179 2.95356 2.96504 2.94163 2.91783 2.94278 2.92479 2.10160 2.92564 2.09524 2.93251 2.09685 2.09438 2.92168 2.09228 2.09822 2.92607 2.09574 2.09314 2.69644 2.67906 2.88472 2.09553 2.09123 2.08919 2.08975 2.92505 2.09431 2.09290 2.09775 2.09299 2.67961 2.66385 2.06712 2.08889 2.08916 2.11279 2.66047 2.07332 2.66491 2.06698 2.67105 2.67142 2.66860 2.06784 2.66114 2.06705 2.67506 2.07461 2.67272 2.06674 2.10354 1.93337 1.95562 1.98394 1.98654 1.88076 1.88723 1.91752 1.90660 1.89212 1.97733 1.89818 1.95835 1.86092 1.98824 1.88171 1.87045 1.95869 1.93688 1.85360 1.92478 1.90455 1.88220 1.95388 1.88924 1.91486 1.91841 1.91444 1.87102 1.97240 1.93786 1.87300 1.93146 1.89676 1.84656 1.94064 1.91020 1.92121 1.92331 1.90170 1.86529 2.09854 2.10754 2.07473 2.01254 1.89304 1.88142 1.89049 1.92505 1.85481 1.98340 1.89103 1.88800 1.90744 1.92421 1.86584 1.93656 1.91255 1.91695 1.90885 1.92277 1.86477 1.93716 1.90697 1.92362 1.90431 1.92547 1.86471 2.13221 2.07915 2.07169 2.10874 2.10003 2.07441 1.90327 1.90590 2.01627 1.88015 1.87595 1.87780 2.12878 2.07460 2.07981 2.14173 2.03051 2.10850 2.06621 2.13067 2.08630 2.14814 2.02954 2.10212 2.08661 2.10016 2.09639 2.09444 2.07608 2.11266 2.09429 2.08571 2.10313 2.09012 2.11633 2.07673 2.14617 2.03830 2.09871 -0.65566 2.56053 -0.65388 2.57575 -0.01398 3.12603 -0.97413 1.18826 -3.05387 1.30862 -2.81218 -0.77113 0.88732 -1.23627 3.03016 -1.39410 2.76549 0.74873 3.00667 0.95642 -1.16227 -1.00917 -3.05942 1.10508 -1.03082 3.03671 0.99398 -3.08975 0.97778 -1.06495 1.02738 -1.18828 3.05218 0.96550 -1.15165 3.09521 3.01189 0.89475 -1.14158 -1.10901 3.05703 1.02070 -0.97698 3.12397 1.11374 -3.01929 1.08166 -0.92857 1.15273 -1.02951 -3.03974 -0.53103 2.68535 1.52012 -1.54669 -2.64374 0.57264 1.06161 -1.10750 3.11121 -3.02315 1.09092 -0.97355 -0.94976 -3.11887 1.09985 -0.99497 -3.12387 1.11415 3.12184 0.99294 -1.05222 1.04204 -1.08686 -3.13202 -1.52314 2.63723 0.63580 0.65847 -1.46434 2.81742 2.73660 0.61379 -1.38764 -0.90352 1.21091 -3.02632 1.19670 -2.97205 -0.92610 -3.03348 -0.91904 1.12691 0.98394 -1.12574 3.11403 -3.11354 1.05997 -0.98345 -1.09308 3.08043 1.03701 0.96222 -1.13854 3.10069 3.08348 0.98272 -1.06123 -1.15834 3.02409 0.98013 0.09345 -3.06626 -3.12153 0.00194 3.08476 -0.05190 0.01694 -3.11971 -0.15546 3.00417 1.96873 -1.15482 -2.29123 0.86840 -0.95095 1.15138 -3.08835 1.16091 -3.01994 -0.97649 -3.07764 -0.97531 1.06815 -0.01335 3.13220 3.11075 -0.02688 -3.08883 -0.02509 0.04789 3.11163 0.00567 -3.13977 -3.13990 -0.00215 3.08205 -0.05580 0.01354 -3.12430 -3.06264 0.07092 -0.01261 3.12094 3.06214 -0.07364 0.00611 -3.12968 0.00899 3.14067 -3.12458 0.00710 0.00402 -3.14025 3.13969 -0.00458 3.14102 0.00107 0.00944 -3.13052 3.13553 -0.00761 -0.00345 3.13661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000015 0.005637 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.031112e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 19 21 26 53 6 12 17 5 7 8 10 6 9 27 11 28 12 29 30 13 31 32 14 33 34 15 16 15 35 36 37 38 14 39 40 41 42 18 19 43 44 45 46 20 47 20 48 22 23 24 49 25 50 26 51 26 52 1.422 1.4192 1.4089 0.989 1.4966 1.4898 1.4774 1.5628 1.5691 1.5566 1.5441 1.5575 1.5477 1.1121 1.5481 1.1088 1.5518 1.1096 1.1083 1.546 1.1072 1.1103 1.5484 1.109 1.1077 1.4269 1.4177 1.5265 1.109 1.1066 1.1056 1.1058 1.5478 1.1083 1.1075 1.1101 1.1076 1.418 1.4097 1.0939 1.1054 1.1056 1.118 1.4079 1.0972 1.4102 1.0938 1.4134 1.4137 1.4122 1.0943 1.4082 1.0938 1.4156 1.0978 1.4144 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 19 26 6 6 12 5 5 5 7 7 8 4 4 4 6 6 9 3 3 3 5 5 11 4 4 4 12 12 29 4 4 4 13 13 31 5 5 5 14 14 33 4 4 15 6 6 6 15 15 35 3 3 3 7 7 37 8 8 8 14 14 39 9 9 9 13 13 41 10 10 11 10 10 19 3 3 3 44 44 45 15 15 20 1 1 16 18 18 19 1 1 22 21 21 24 21 21 25 22 22 26 23 23 26 2 2 24 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 53 12 17 17 7 8 10 8 10 10 6 9 27 9 27 27 5 11 28 11 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 16 16 15 35 36 35 36 36 7 37 38 37 38 38 14 39 40 39 40 40 13 41 42 41 42 42 11 18 18 19 43 43 44 45 46 45 46 46 20 47 47 16 20 20 19 48 48 22 23 23 24 49 49 25 50 50 26 51 51 26 52 52 24 25 25 120.5322 110.7874 112.0572 113.6734 113.836 107.7698 108.1253 109.8624 109.2402 108.4007 113.3013 108.7542 112.1895 106.6329 113.9173 107.8133 107.1807 112.2359 110.9944 106.2139 110.2521 109.1168 107.8379 111.95 108.2547 109.7101 109.9172 109.6869 107.1968 112.9981 111.0307 107.321 110.6666 108.6832 105.7986 111.1929 109.4545 110.0773 110.2002 108.9516 106.8673 120.2299 120.7607 118.8717 115.3126 108.4303 107.8301 108.3158 110.3023 106.2645 113.6361 108.3554 108.1768 109.2941 110.2455 106.8975 110.9546 109.5789 109.8365 109.3719 110.1701 106.837 110.9917 109.2605 110.2174 109.1098 110.327 106.8315 122.1622 119.1272 118.7024 120.8213 120.3294 118.8487 109.0488 109.2034 115.5247 107.7147 107.486 107.5933 121.9708 118.87 119.1589 122.7165 116.334 120.8105 118.3829 122.0749 119.5418 123.0753 116.284 120.4463 119.5522 120.3198 120.1264 120.0014 118.9469 121.0509 119.9941 119.5123 120.4911 119.752 121.2624 118.9854 122.9659 116.7841 120.2498 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 21 21 19 19 53 53 12 12 12 17 17 17 6 6 6 17 17 17 6 6 6 12 12 12 7 7 7 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 7 7 7 10 10 10 5 5 7 7 8 8 4 4 4 9 9 9 27 27 27 4 4 4 6 6 6 27 27 27 3 3 3 5 5 5 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 4 4 16 16 4 4 15 15 6 6 35 35 36 36 8 8 8 39 39 39 40 40 40 10 10 11 11 10 10 43 43 15 15 47 47 1 1 16 16 1 1 23 23 1 1 22 22 21 21 49 49 21 21 50 50 22 22 51 51 23 23 52 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 19 19 21 21 26 26 6 6 6 6 6 6 12 12 12 12 12 12 17 17 17 17 17 17 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 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 16 20 22 23 24 25 5 11 28 5 11 28 7 37 38 7 37 38 44 45 46 44 45 46 6 9 27 6 9 27 6 9 27 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 15 16 15 16 15 16 3 11 28 3 11 28 3 11 28 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 3 37 38 3 37 38 3 37 38 14 39 40 14 39 40 14 39 40 13 41 42 13 41 42 13 41 42 11 18 11 18 19 43 19 43 10 18 10 18 10 18 9 41 42 9 41 42 9 41 42 20 47 20 47 1 20 1 20 19 48 19 48 18 48 18 48 24 49 24 49 25 50 25 50 26 51 26 51 26 52 26 52 2 25 2 25 2 24 2 -37.4708 146.7872 -37.5434 147.5123 -0.7845 179.1163 -55.8025 68.0765 -174.9686 75.0215 -161.0996 -44.1447 50.8438 -70.8387 173.6135 -79.8972 158.4203 42.8725 172.3108 54.8505 -66.5491 -57.7508 -175.2111 63.3893 -59.0378 174.029 56.9775 -177.008 56.0587 -60.9928 58.8809 -68.0524 174.8961 55.3209 -65.9898 177.3393 172.5704 51.2596 -65.4112 -63.536 175.1533 58.4824 -56.0139 178.9599 63.7808 -173.0387 61.9351 -53.244 66.0074 -59.0189 -174.1979 -30.4558 153.8578 87.0708 -88.6156 -151.5026 32.811 60.7967 -63.4951 178.2462 -173.2661 62.4421 -55.8167 -54.4558 -178.7476 62.9936 -57.0222 -179.0095 63.8137 178.8712 56.8839 -60.2929 59.7009 -62.2863 -179.4631 -87.1949 151.2016 36.5377 37.8087 -83.7948 161.5413 156.8497 35.2462 -79.4177 -51.773 69.3858 -173.3976 68.5739 -170.2673 -53.0508 -173.8046 -52.6459 64.5707 56.3869 -64.4898 178.4374 -178.3897 60.7336 -56.3392 -62.6222 176.5011 59.4283 55.1256 -65.2399 177.66 176.6787 56.3132 -60.7869 -66.3699 173.2646 56.1645 5.4323 -175.6251 -178.8004 0.1422 176.7036 -3.0038 0.9596 -178.7478 -9.018 172.035 112.6472 -66.2998 -131.4386 49.6144 -54.4765 65.9783 -176.9474 66.5223 -173.0229 -55.9485 -176.3323 -55.8775 61.1969 -0.7921 179.4401 178.1874 -1.5804 -177.0077 -1.4513 2.7039 178.2603 0.3269 -179.8866 -179.9059 -0.1194 176.6232 -3.1688 0.7943 -178.9978 -175.4615 4.0776 -0.7201 178.819 175.4353 -4.2322 0.349 -179.3185 0.5128 179.9438 -179.0273 0.4037 0.2302 -179.9204 179.8906 -0.26 179.9596 0.0621 0.5343 -179.3632 179.6609 -0.4354 -0.1919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 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0.02277 -0.00469 -0.00105 -0.01858 0.00157 0.03004 0.14580 -0.02182 -0.04203 -0.05442 -0.10758 -0.04228 0.00724 -0.00218 -0.03978 -0.04280 0.03817 -0.02181 -0.01354 -0.01688 -0.05655 -0.05516 -0.00602 -0.00726 0.03480 0.02285 0.00918 0.00650 0.07640 -0.01190 0.00642 -0.38192 0.17980 0.08463 0.18214 -0.01906 -0.06397 0.05306 0.20966 -0.00292 0.27461 0.23077 -0.22272 0.14954 0.00815 -0.07713 -0.30102 0.32226 0.17546 0.05468 0.34502 -0.01417 -0.33708 -0.09676 -0.25665 0.34158 -0.01531 -0.03888 -0.13414 -0.02524 0.11574 -0.15278 0.06882 0.33606 -0.71263 0.15483 0.07799 0.03131 0.05539 0.06239 -0.08225 0.16883 0.03772 0.02034 0.01785 -0.01934 -0.01538 0.00118 0.02924 -0.00678 -0.01763 0.04880 -0.02332 -0.02547 0.03206 -0.03236 -0.03779 0.00714 0.00595 -0.03569 -0.00355 -0.00652 -0.02798 -0.01092 0.01264 0.01800 0.03527 -0.04036 -0.63225 0.17116 -0.00267 0.00129 -0.00042 -0.00084 -0.00026 -0.00175 0.00131 0.00059 -0.00171 -0.00557 -0.00090 0.00041 0.00064 0.00584 0.00615 -0.00335 0.00022 -0.00075 -0.00308 -0.00040 -0.00030 -0.00243 -0.00164 0.00019 -0.03154 0.00718 0.00038 0.00007 0.00001 -0.00104 0.00025 0.00010 0.00003 -0.00066 0.00091 0.00010 0.00001 0.00028 0.00084 0.00006 0.00001 0.00002 0.00004 0.00016 0.00002 0.00005 0.00004 0.00001 0.00003 0.00005 -0.00002 0.00003 -0.00083 0.01010 -0.00037 0.00513 -0.00756 0.00237 0.00271 -0.00397 -0.01258 0.01784 0.00340 -0.01722 0.00905 -0.01272 0.02156 -0.05847 0.00241 0.01510 0.01932 0.03416 -0.02540 -0.01359 -0.06461 0.05245 0.04340 -0.00900 0.01042 0.00092 0.00681 0.00682 -0.02028 0.00223 0.00752 -0.01912 -0.00133 -0.00293 -0.00840 -0.04862 -0.03988 0.01738 0.04315 0.00688 -0.02185 0.00213 0.01117 0.02139 0.00150 -0.01851 0.00633 -0.03033 0.01678 -0.02808 -0.00325 0.09391 0.00601 -0.00790 0.01199 0.00978 0.00149 -0.00148 0.00274 -0.00162 -0.00092 -0.00243 0.00167 -0.00231 -0.00303 0.00054 -0.00386 -0.00717 -0.00294 0.02079 1.30886 -0.08990 0.08055 0.08588 0.01633 0.12470 -0.13975 0.12060 -0.05449 -0.14675 0.19864 -0.07753 -0.11686 0.03312 0.34703 -0.08814 0.03037 -0.06372 -0.03525 0.31404 -0.02694 -0.13503 -0.07064 0.05361 -0.26877 -0.01387 0.23249 -0.06114 0.08522 0.01373 -0.21235 -0.00448 0.14063 -0.33182 0.12295 -0.23897 -0.47593 -0.09151 -0.50541 0.14094 -0.08474 0.06530 -0.01046 -0.12951 -0.20459 -0.03054 0.15559 0.46469 0.08682 0.15296 0.17222 -0.18034 0.00504 -0.18352 0.06367 -0.04923 -0.07004 0.15346 0.14620 0.09124 0.12321 -0.06513 -0.03549 -0.07455 0.01653 0.01530 -0.14215 -0.08168 0.10687 -0.05782 -0.09468 -0.09682 -0.07707 -0.12012 0.21991 -0.11410 -0.14662 -0.20380 0.12717 0.03525 -0.12756 0.04770 -0.14407 -0.05176 -0.07997 -0.11873 0.05600 0.04636 -0.07334 -0.23719 0.10217 -0.04539 0.00565 0.00743 0.04935 0.02683 0.28341 -0.14943 -0.11240 -0.19486 -0.22351 -0.10717 -0.01736 0.05864 0.01635 -0.12217 0.05872 0.02543 0.01254 -0.03879 -0.04411 0.05590 0.11031 0.01164 -0.19867 0.14214 -0.06031 0.07286 -0.15190 -0.04761 0.11932 0.65586 -0.20027 -0.08005 -0.32223 -0.02170 0.18373 -0.14269 -0.58402 -0.08044 -0.96229 -0.76725 0.73623 -0.36954 -0.10399 0.14210 0.30867 -0.55383 -0.66379 -0.02190 -0.12010 -0.14815 0.16837 -0.52048 0.35150 -0.23576 0.52295 0.52118 -0.06240 0.35277 0.21976 0.02245 -0.11754 -0.05713 0.18729 0.00068 0.01447 -0.04065 -0.04067 0.09898 -0.05853 0.21619 0.19737 -0.06531 0.12679 -0.02758 0.01678 0.15438 -0.00754 0.17891 0.04105 0.00176 0.07087 0.06896 -0.05175 0.05850 0.01486 -0.32717 -0.09180 0.07362 0.11265 -0.05181 -0.01721 -0.04316 0.03458 -0.03160 -0.02125 0.00762 0.36086 -0.12958 -0.00082 -0.00753 -0.01754 0.04467 -0.00281 0.02271 0.00052 -0.00473 0.00916 0.03298 0.00560 -0.00128 -0.00494 -0.03423 -0.03446 0.01651 0.00088 0.00338 0.00993 0.00142 0.00237 0.01106 0.00481 -0.00064 -0.00354 -0.00455 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.8326 -3.2687 0.8479 3.4780 -157.2244 -148.2981 -151.7087 -4.5768 3.1714 -1.9931 -4.8140 4.1123 0.7017 -4.5768 3.1714 -1.9931 6.4974 16.0773 -5.4059 51.4769 -60.0140 29.8933 -0.2418 22.1413 13.6621 -36.6690 -10514.1841 -2311.5288 -1363.3316 -147.7266 291.7904 -194.9204 42.0216 139.9470 -17.1178 -1893.9616 -1886.4507 -614.6706 -136.3472 46.1600 13.5895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:17,14,13,9,18,24,25,20,22,23,8,7,12,11,16,15,26,21,19,5,10,6,4,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:53OONCCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s5;s4;s6;s3s7;s8;s9s13;s10s11;s10;s3;s15;s1s16;s18s19;s1;s21;s21;s22;s23;s2s24s25;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s20;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080082 0.1142263 0.1031390 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 112255 LenC2= 19083 LenP2D= 59567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.91D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.90896076180 -1096.03318057784 -0.124219816031 -1096.30039395254 -0.267213374705 -1096.31019840793 -0.009804455393 -1096.35801920476 -0.047820796829 -1096.35962391228 -0.001604707522 -1096.35974527624 -0.000121363954 -1096.35978952344 -0.000044247197 -1096.35946388564 0.000325637791 -1096.35948105433 -0.000017168687 -1096.35947617793 0.000004876404 -1096.35948275462 -0.000006576693 -1096.35948286447 -0.000000109851 -1096.35948287080 -0.000000006332 -1096.35948287133 -0.000000000521 -1096.35948287141 -0.000000000085 -1096.35948287144 -0.000000000028 -1096.35948287 17 1.091586485947e+03 -7.335675792554e+03 2.755649930128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.27583240e-01 -1.28599818e+00 3.33604874e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.003097561 0.005418413 0.000280536 0.018733601 -0.017650842 -0.004691472 -0.009066340 -0.013207265 -0.005731675 -0.001528879 -0.007483350 -0.006068185 -0.004159959 0.002378893 0.001095899 -0.007639687 0.005506281 -0.000727397 -0.000908215 -0.000835324 -0.004600585 0.004099085 0.001459928 -0.002045599 -0.001227028 0.000295506 0.003127541 -0.003599911 -0.004996078 0.002177787 -0.009948051 0.000725445 0.005829930 0.000620742 0.015961129 0.000923760 0.006500237 -0.003809651 0.001008499 0.001121381 -0.003819732 0.007335226 -0.002902672 0.002296450 0.001993954 0.002597200 0.000109221 -0.001881197 -0.000699847 0.012833392 0.002223809 -0.000822917 0.004278000 0.002440742 0.002641972 0.009993219 0.003686307 -0.003627100 0.000737013 0.001368217 0.003204380 0.009340704 -0.005752347 -0.004415254 0.000364538 0.004314718 -0.001956959 0.002358323 0.000498137 -0.000575330 0.000297301 -0.000320019 0.003221834 -0.002263485 -0.001334219 0.001669999 0.003684942 -0.004261261 0.003087768 0.002772734 0.001256928 0.004934362 0.001828900 -0.005561749 -0.001655607 -0.003615466 0.000425231 0.001586731 0.001336722 -0.000501686 -0.000665814 -0.001651739 -0.001370157 -0.002490223 -0.000305737 -0.000272118 -0.002895707 -0.000430980 0.000440582 0.000824740 -0.000492864 -0.000633096 0.000663727 0.000070573 0.000020285 -0.000430343 -0.005206093 0.000280995 -0.000144619 -0.004807206 -0.002610485 -0.001464126 -0.000518063 0.003132120 -0.000761960 0.000370274 0.000250247 0.000950475 -0.001533387 -0.000213140 -0.001300259 -0.000739459 -0.002278079 0.000647906 -0.000659909 0.001454249 0.002436165 0.000092248 -0.000546574 0.000166465 0.000407757 -0.002354574 -0.001114066 -0.000791982 0.002581691 0.002267594 -0.008893720 -0.001986776 -0.003533547 0.002248474 0.002125388 0.003643806 0.002815583 0.000785699 -0.001789367 -0.000115683 0.002572628 -0.001181159 0.002235049 -0.000142444 0.000952442 -0.006607512 0.003761818 0.002460074 -0.000990783 -0.001703510 0.000374698 -0.000790701 0.000195420 0.018733601 0.004248869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1096.36815245169 -1096.36824223735 -0.000089785658 -1096.36824114635 0.000001090998 -1096.36913035699 -0.000889210638 -1096.36914208052 -0.000011723538 -1096.36913881217 0.000003268357 -1096.36914289938 -0.000004087211 -1096.36914299022 -0.000000090847 -1096.36914299805 -0.000000007826 -1096.36914299843 -0.000000000382 -1096.36914299844 -0.000000000005 -1096.36914299845 -0.000000000010 -1096.36914300 12 1.090724756814e+03 -7.279496710822e+03 2.728032287397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794451 -18.793013 -13.978665 -9.968663 -9.963175 -9.959640 -9.920918 -9.916266 -9.913836 -9.911274 -9.909697 -9.909197 -9.908609 -9.908476 -9.906276 -9.905576 -9.900571 -9.900180 -9.898852 -9.893395 -9.891722 -9.889064 -9.888915 -9.888069 -9.887682 -9.886882 -0.974258 -0.969879 -0.836198 -0.787047 -0.777539 -0.752953 -0.713841 -0.705648 -0.686967 -0.682513 -0.670769 -0.661952 -0.647076 -0.636971 -0.595839 -0.574159 -0.569879 -0.566522 -0.549885 -0.545043 -0.525344 -0.518158 -0.498433 -0.493540 -0.483726 -0.457923 -0.442455 -0.435536 -0.427305 -0.417979 -0.414755 -0.407236 -0.403648 -0.388460 -0.385967 -0.385315 -0.379902 -0.375927 -0.374179 -0.367336 -0.361847 -0.358830 -0.355145 -0.350547 -0.347093 -0.335296 -0.333157 -0.329272 -0.322533 -0.318692 -0.313153 -0.310205 -0.304633 -0.302038 -0.301621 -0.291945 -0.287163 -0.284716 -0.276116 -0.265534 -0.260720 -0.254456 -0.246240 -0.233550 -0.217463 -0.204717 -0.177448 -0.148948 -0.047439 -0.035121 -0.030827 -0.016702 0.029599 0.063760 0.073584 0.081491 0.084113 0.089550 0.090323 0.099559 0.100887 0.103202 0.108407 0.115082 0.119221 0.123155 0.124720 0.129246 0.134809 0.137868 0.141305 0.147925 0.150409 0.152611 0.154905 0.157564 0.162436 0.166989 0.167742 0.171035 0.176542 0.178546 0.183290 0.187475 0.190167 0.193361 0.198575 0.201304 0.204539 0.208608 0.212535 0.216635 0.219771 0.221502 0.228561 0.234962 0.242708 0.246550 0.250227 0.253168 0.263088 0.267003 0.269874 0.277326 0.281295 0.288199 0.290023 0.296956 0.304151 0.307044 0.307904 0.314342 0.319975 0.330935 0.332246 0.336562 0.339855 0.342765 0.345472 0.352859 0.360239 0.363268 0.367228 0.372607 0.376048 0.378232 0.384925 0.388585 0.391151 0.393135 0.394376 0.400275 0.405179 0.406946 0.414935 0.418269 0.424143 0.426057 0.431614 0.433536 0.437518 0.441674 0.453978 0.460867 0.464939 0.474684 0.481306 0.486361 0.492835 0.497021 0.503565 0.511295 0.519836 0.524228 0.530849 0.545616 0.549722 0.558054 0.578801 0.587302 0.588340 0.594930 0.611947 0.617879 0.626627 0.631255 0.639757 0.646545 0.650834 0.667517 0.673470 0.686947 0.694147 0.701958 0.730492 0.737715 0.751847 0.763495 0.774910 0.797849 0.805887 0.811968 0.834554 0.838455 0.845185 0.870933 0.880663 0.887634 0.905086 0.913168 0.916276 0.940500 0.942598 0.953877 0.955738 0.962260 0.978731 0.986980 0.995669 1.003297 1.014126 1.022760 1.033119 1.043139 1.049140 1.056987 1.060971 1.083822 1.096532 1.109825 1.117561 1.123527 1.127003 1.136985 1.145792 1.151241 1.158556 1.165026 1.180585 1.190672 1.201025 1.210186 1.217464 1.230671 1.243219 1.270702 1.278007 1.289908 1.297146 1.335306 1.354827 1.404048 1.434302 1.446284 1.465232 1.469681 1.487987 1.532134 1.580300 1.634442 1.712257 1.837009 22.271451 22.350410 22.494190 22.505251 22.561686 22.570876 22.573098 22.604017 22.606140 22.617083 22.626473 22.644481 22.656840 22.680669 22.691240 22.700279 22.709901 22.725828 22.743599 22.752319 22.764193 22.768010 22.826029 31.568951 41.517077 41.592172 29.115526 29.117037 22.048965 15.957515 15.957007 15.955975 15.958282 15.955101 15.954646 15.958197 15.954692 15.953344 15.955089 15.957783 15.957582 15.953881 15.953749 15.954332 15.952204 15.956699 15.955590 15.956821 15.958358 15.956394 15.957793 15.957173 2.544294 2.581799 1.615727 1.523997 1.561057 1.430045 1.476067 1.448407 1.603604 1.685514 1.580101 1.626996 1.494546 1.574734 1.564510 1.554611 1.552877 1.440186 1.503566 1.473226 1.445395 1.395684 1.302635 1.474965 1.643246 1.336357 1.175502 1.349278 1.099994 1.166006 1.285278 1.137643 1.277265 1.179045 1.144958 1.199002 1.122916 1.365035 1.172565 1.395448 1.181182 1.322976 1.264729 1.158753 1.458229 1.407687 1.441991 1.268570 1.456913 1.441345 1.421373 1.341185 1.402898 1.374275 1.653689 1.342962 1.239786 1.645627 1.230805 1.532657 1.566741 1.494473 1.414468 1.143086 1.240148 1.531195 1.833243 1.777573 1.351012 1.464995 1.569159 1.753961 1.494950 1.716882 1.183202 1.252933 1.319766 1.694691 1.345509 1.319643 1.582048 1.414921 1.414650 1.087382 1.348001 1.257595 1.247019 1.232454 1.195958 1.338728 1.351301 1.239457 1.394114 1.331786 1.480214 1.234560 1.418517 1.440423 1.459146 1.384474 1.319063 1.267389 1.383363 1.147865 1.478455 1.665128 1.403451 1.615989 1.307345 1.212789 1.357079 1.321734 1.226248 1.419810 1.302617 1.523691 1.513744 1.616510 1.654243 1.605945 1.461762 1.443483 1.625118 1.689143 1.226231 1.414569 1.444799 1.502747 1.471068 1.471996 1.412885 1.289176 1.487001 1.445451 1.512728 1.667841 1.867601 1.869405 1.750370 1.818637 1.818984 1.788694 2.112038 1.812021 1.913756 2.004531 1.751721 1.958453 1.990035 1.907621 2.062931 2.336335 2.101774 1.873734 1.975324 2.054628 1.958346 1.986467 2.079160 2.012022 1.987895 2.155611 2.112374 1.879501 1.918934 2.201476 2.222036 2.156102 2.268965 1.992199 2.158666 2.192363 1.963142 2.122847 2.180577 1.979389 1.863938 2.068625 1.979056 2.305950 2.036402 2.251743 2.716894 2.414286 2.551103 2.308656 2.935947 2.613059 1.975509 2.166089 2.143441 2.297992 2.406827 2.610009 2.152413 2.450224 2.058016 2.139858 2.235171 2.164700 2.253259 2.211959 2.317998 2.763475 2.743201 2.728071 2.578731 2.708900 2.777654 2.799138 2.822482 2.860012 2.826582 2.895649 2.729266 2.794937 3.000124 2.827815 2.855341 2.803762 2.999841 2.995795 2.947433 2.746729 2.972937 2.965246 2.788399 2.884812 2.858675 2.785999 2.872399 2.866487 2.697202 2.851649 2.739239 2.790125 2.787620 2.677553 2.632871 2.727303 2.788344 2.709683 2.800793 2.818666 2.835220 2.836538 2.915423 2.950573 2.882519 2.857082 3.098870 2.877083 2.981838 2.851742 2.994707 3.052971 3.150648 2.990903 3.345468 3.948624 5.078387 5.489957 57.407776 57.408629 57.414921 57.406153 57.401189 57.406450 57.406478 57.411105 57.409501 57.394881 57.409875 57.406361 57.403283 57.392658 57.373627 57.383477 57.395436 57.399265 57.401097 57.396854 57.391234 57.391884 57.392242 80.071058 105.845762 105.839156 1.090724756814D+03 PT10512.300S 2017-10-21T08:28:57.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13223 0.85941 0.93773 0.90669 1.00208 1.15889 1.30807 0.19539 0.33965 0.45242 1.13226 0.85948 0.94614 0.89059 1.18369 1.06152 1.22787 0.41693 0.26710 0.44371 1.15949 0.83074 0.83831 0.76058 0.95419 1.13935 0.89171 0.09895 0.32129 0.03954 1.17430 0.81383 0.71469 0.57410 0.87111 0.86244 0.86716 -0.03475 -0.03042 -0.06899 1.17429 0.81398 0.71551 0.60546 0.86878 0.88452 0.87569 0.04942 0.08239 0.05255 1.17438 0.81395 0.72128 0.64729 0.90340 0.87201 0.80460 0.19829 0.03511 0.02477 1.17428 0.81405 0.72181 0.64761 0.89784 0.90170 0.86767 0.17551 0.15891 0.14969 1.17428 0.81409 0.72069 0.66274 0.90320 0.88043 0.88301 0.18780 0.16530 0.13327 1.17425 0.81416 0.71914 0.65303 0.90502 0.89116 0.87890 0.15973 0.12950 0.14673 1.17433 0.81362 0.74716 0.45248 0.91558 0.87785 0.81173 -0.13777 -0.03954 0.03932 1.17422 0.81409 0.71925 0.67187 0.87934 0.89839 0.91570 0.11827 0.21701 0.22717 1.17432 0.81416 0.72613 0.66125 0.84047 0.90988 0.88228 0.14350 0.16731 0.17492 1.17426 0.81421 0.72118 0.63241 0.88447 0.91481 0.86873 0.13885 0.15906 0.08672 1.17428 0.81422 0.72232 0.62538 0.87295 0.88310 0.90728 0.09459 0.14929 0.16980 1.17430 0.81377 0.74901 0.41631 0.90455 0.88887 0.82296 -0.02281 -0.09273 0.09942 1.17422 0.81386 0.74200 0.54860 0.92965 0.90351 0.84024 0.16961 0.19232 0.28046 1.17428 0.81428 0.73480 0.68676 0.86704 0.88937 0.92596 0.16056 0.17942 0.22799 1.17434 0.81397 0.75015 0.55142 0.92596 0.89460 0.81536 0.05983 0.14933 0.23221 1.17440 0.81387 0.77194 0.32124 0.75770 0.93570 0.86301 -0.00686 0.00654 0.07687 1.17430 0.81402 0.74598 0.57184 0.92882 0.89710 0.82269 0.08328 0.19213 0.21116 1.17437 0.81402 0.77058 0.31568 0.83231 0.83318 0.89768 0.04848 0.00751 -0.02364 1.17431 0.81406 0.75094 0.50657 0.88705 0.88932 0.86848 0.14081 0.07586 0.20818 1.17435 0.81407 0.75252 0.53677 0.86542 0.91642 0.85218 0.09951 0.18741 0.16735 1.17428 0.81414 0.74380 0.52499 0.87485 0.91115 0.86938 0.12089 0.21367 0.15032 1.17432 0.81412 0.75111 0.52619 0.89107 0.87886 0.87158 0.16384 0.06848 0.19296 1.17442 0.81405 0.77741 0.29309 0.80422 0.85257 0.89385 0.06291 -0.01116 0.04463 0.51504 0.26762 0.51403 0.27231 0.51686 0.26198 0.51364 0.27217 0.51835 0.28244 0.51492 0.27547 0.51643 0.29294 0.51515 0.25550 0.51279 0.25695 0.50587 0.24210 0.51359 0.23567 0.51457 0.27804 0.51461 0.27265 0.51628 0.29378 0.51528 0.29333 0.51618 0.28317 0.51662 0.20952 0.51484 0.25793 0.51524 0.25667 0.51933 0.28402 0.52028 0.23585 0.51537 0.22220 0.51435 0.22053 0.51327 0.22225 0.51770 0.25211 0.51285 0.22819 0.48542 0.16173 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C 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0.000004405 0.000012765 -0.000006535 -0.000014505 -0.000013410 -0.000005672 0.000001107 -0.000016729 0.000017159 0.000000846 -0.000020075 0.000018983 0.000001374 -0.000022484 -0.000008082 -0.000006866 0.000005400 -0.000010261 -0.000012727 0.000004193 0.000010790 -0.000030765 0.000010147 -0.000005504 -0.000026971 -0.000005273 -0.000008595 -0.000024039 0.000025523 -0.000005028 -0.000008017 0.000015920 0.000009429 -0.000008414 -0.000010523 0.000007332 0.000014732 -0.000005388 -0.000005591 0.000018139 -0.000020296 -0.000016143 0.000041710 -0.000016166 -0.000002888 -0.000004633 0.000000050 322.25159999999977 AuxInfo=1/0/N:17,14,13,9,18,24,25,20,22,23,8,7,12,11,16,15,26,21,19,5,10,6,4,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:53OONCCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s5;s4;s6;s3s7;s8;s9s13;s10s11;s10;s3;s15;s1s16;s18s19;s1;s21;s21;s22;s23;s2s24s25;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s20;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000194256 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:17,14,13,9,18,24,25,20,22,23,8,7,12,11,16,15,26,21,19,5,10,6,4,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:53OONCCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s5;s4;s6;s3s7;s8;s9s13;s10s11;s10;s3;s15;s1s16;s18s19;s1;s21;s21;s22;s23;s2s24s25;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s20;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1761.inp" -scrdir="/scratch/" chk=000194256-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194256 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000320 0.000074 0.026113 0.009486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.465501e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2364.3705943798 314 732 314 94 94 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 53 53 53 1.00e+00 60 F C23H27NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:17,14,13,9,18,24,25,20,22,23,8,7,12,11,16,15,26,21,19,5,10,6,4,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:53OONCCCCCCC3CCCCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s4;s5;s4;s6;s3s7;s8;s9s13;s10s11;s10;s3;s15;s1s16;s18s19;s1;s21;s21;s22;s23;s2s24s25;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s20;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4080082 0.1142263 0.1031390 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 112255 LenC2= 19083 LenP2D= 59567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.91D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.93726344013 -1096.05364429781 -0.116380857680 -1096.31159427868 -0.257949980873 -1096.30350179644 0.008092482240 -1096.36486386070 -0.061362064256 -1096.36778434297 -0.002920482271 -1096.36793809857 -0.000153755607 -1096.36800154226 -0.000063443687 -1096.36800450804 -0.000002965781 -1096.36918267043 -0.001178162383 -1096.36919947266 -0.000016802232 -1096.36919870921 0.000000763447 -1096.36919973137 -0.000001022160 -1096.36919975019 -0.000000018816 -1096.36919975583 -0.000000005647 -1096.36919975600 -0.000000000169 -1096.36919975608 -0.000000000075 -1096.36919975617 -0.000000000091 -1096.36919976 18 1.090724440877e+03 -7.279496533582e+03 2.728032298569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 939524096 MDV= 939320911 LenX= 939320911 LenY= 939221874 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523248 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= 750000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.05D+02 9.41D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.07D+02 2.53D+00. 159 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 5.16D-01 4.68D-02. 159 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.61D-04 9.53D-04. 91 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 3.07D-08 9.55D-06. 8 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 3.00D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.74D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 738 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.552 15.718 240.140 20.332 1.111 197.027 529.214 29.712 457.548 66.882 11.928 366.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12040.900S 2017-10-21T09:19:25.000+02:00 -18.79445 -18.79301 -13.97867 -9.96866 -9.96318 -9.95964 -9.92093 -9.91627 -9.91384 -9.91128 -9.90970 -9.90919 -9.90861 -9.90848 -9.90628 -9.90556 -9.90056 -9.90017 -9.89885 -9.89340 -9.89172 -9.88907 -9.88892 -9.88807 -9.88769 -9.88689 -0.97426 -0.96988 -0.83620 -0.78705 -0.77754 -0.75296 -0.71384 -0.70565 -0.68697 -0.68251 -0.67077 -0.66195 -0.64707 -0.63697 -0.59584 -0.57416 -0.56988 -0.56652 -0.54988 -0.54504 -0.52535 -0.51816 -0.49844 -0.49354 -0.48373 -0.45792 -0.44246 -0.43554 -0.42730 -0.41799 -0.41476 -0.40724 -0.40365 -0.38846 -0.38597 -0.38532 -0.37990 -0.37593 -0.37418 -0.36734 -0.36185 -0.35883 -0.35514 -0.35055 -0.34709 -0.33529 -0.33315 -0.32927 -0.32253 -0.31869 -0.31315 -0.31020 -0.30463 -0.30204 -0.30162 -0.29195 -0.28716 -0.28472 -0.27612 -0.26553 -0.26072 -0.25446 -0.24624 -0.23355 -0.21746 -0.20471 -0.17745 -0.14895 -0.04744 -0.03512 -0.03082 -0.01670 0.02960 0.06376 0.07358 0.08148 0.08411 0.08955 0.09032 0.09956 0.10088 0.10320 0.10841 0.11508 0.11922 0.12316 0.12472 0.12924 0.13480 0.13787 0.14131 0.14792 0.15040 0.15261 0.15490 0.15756 0.16243 0.16699 0.16773 0.17103 0.17654 0.17855 0.18329 0.18748 0.19017 0.19336 0.19858 0.20130 0.20454 0.20860 0.21253 0.21663 0.21977 0.22150 0.22856 0.23496 0.24270 0.24655 0.25022 0.25316 0.26310 0.26701 0.26987 0.27732 0.28130 0.28819 0.29003 0.29696 0.30415 0.30704 0.30791 0.31434 0.31999 0.33092 0.33224 0.33655 0.33985 0.34276 0.34548 0.35284 0.36024 0.36326 0.36723 0.37261 0.37604 0.37823 0.38493 0.38860 0.39116 0.39314 0.39437 0.40027 0.40518 0.40693 0.41494 0.41826 0.42415 0.42604 0.43160 0.43353 0.43751 0.44167 0.45398 0.46085 0.46494 0.47468 0.48131 0.48637 0.49283 0.49703 0.50357 0.51128 0.51983 0.52423 0.53084 0.54561 0.54971 0.55804 0.57878 0.58729 0.58834 0.59492 0.61195 0.61787 0.62662 0.63123 0.63975 0.64654 0.65081 0.66751 0.67346 0.68690 0.69413 0.70196 0.73050 0.73770 0.75181 0.76350 0.77491 0.79786 0.80586 0.81199 0.83455 0.83845 0.84518 0.87092 0.88065 0.88764 0.90509 0.91317 0.91628 0.94049 0.94259 0.95387 0.95573 0.96226 0.97874 0.98699 0.99568 1.00329 1.01412 1.02275 1.03312 1.04313 1.04914 1.05699 1.06097 1.08383 1.09654 1.10982 1.11757 1.12353 1.12700 1.13699 1.14580 1.15124 1.15854 1.16502 1.18058 1.19066 1.20102 1.21019 1.21746 1.23068 1.24321 1.27070 1.27801 1.28988 1.29715 1.33530 1.35481 1.40405 1.43430 1.44629 1.46523 1.46967 1.48799 1.53215 1.58031 1.63444 1.71227 1.83701 22.27145 22.35042 22.49419 22.50525 22.56168 22.57088 22.57310 22.60402 22.60614 22.61708 22.62647 22.64448 22.65684 22.68067 22.69123 22.70028 22.70990 22.72583 22.74360 22.75232 22.76419 22.76801 22.82604 31.56894 41.51707 41.59217 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.307716 -0.436339 -0.035909 0.227053 -0.108468 -0.191560 -0.489032 -0.506153 -0.467047 0.331886 -0.623185 -0.482867 -0.390333 -0.408575 0.251148 -0.591973 -0.648807 -0.375296 0.297429 -0.427327 0.329371 -0.307478 -0.364060 -0.369730 -0.320748 0.277131 0.212101 0.212232 0.213704 0.209658 0.199467 0.200084 0.187164 0.225754 0.231189 0.250139 0.252627 0.205959 0.210966 0.189847 0.187657 0.199762 0.272267 0.225389 0.225334 0.187983 0.238798 0.256387 0.258985 0.258793 0.220494 0.253480 0.352370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.307716 -0.083969 -0.035909 0.227053 0.103633 0.020671 -0.065670 -0.106602 -0.054129 0.331886 -0.141858 -0.024282 0.010479 -0.021155 0.251148 -0.319707 -0.010101 -0.136498 0.297429 -0.170941 0.329371 -0.048493 -0.105267 -0.149236 -0.067268 0.277131 0.00000 -6.15826635e-01 1.20313330e+00 -3.79758230e-01 3.29552408e+02 1.57183869e+01 2.40140179e+02 2.03316158e+01 1.11108722e+00 1.97026592e+02 -8.3537 -1.1752 -0.0006 -0.0003 0.0003 16.1496 22.6702 35.9547 46.4180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4547 35.5376 44.0413 69.5696 90.5980 110.5686 118.4864 143.3593 165.3182 197.2372 213.4087 227.9675 240.2678 253.8618 268.7512 284.1427 317.4552 324.9780 334.1906 337.7523 349.3430 368.2189 395.1155 400.2449 415.5622 417.7601 424.6739 447.8313 454.2219 484.5552 493.3538 498.8483 507.3884 521.8090 537.7582 557.1424 578.5300 627.7056 632.2547 671.3300 690.0585 710.6419 715.4461 738.4428 756.8596 775.8562 791.0809 796.7180 816.5961 824.4755 830.8990 831.9356 851.0295 861.0112 884.8929 890.6653 908.8017 925.0725 930.8217 933.7216 951.0497 954.3307 961.1413 978.1942 992.6673 997.8947 1021.4430 1036.4074 1045.4510 1058.0176 1087.2937 1090.2500 1094.1848 1097.3334 1107.1349 1111.1472 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