Gaussian 09 GINC-KIMIK2068 CBGUSER 000182226 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 218.1885999999999 0 1 AuxInfo=1/0/N:18,16,17,15,14,13,11,10,8,6,5,7,9,3,4,12,2,1/CRV:16.3,18.2/rA:51N2CCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s5;s4;s6;s7;s8;s10;s1s9;s11;s13;s14;s12;s15;s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5866.inp" -scrdir="/scratch/" chk=000182226.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 000182226 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 14 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 1 1 1 1 1 1 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 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 1.0078250 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 12 3 4 19 5 20 21 7 22 23 6 24 25 8 26 27 9 28 29 10 30 31 12 32 33 11 34 35 13 36 37 16 14 38 39 15 40 41 17 42 43 44 45 46 18 47 48 49 50 51 1.4775 1.2894 1.5457 1.5486 1.1245 1.534 1.1059 1.1075 1.5322 1.1066 1.1042 1.5342 1.1061 1.1103 1.5348 1.1066 1.1071 1.5339 1.1057 1.1077 1.5347 1.1074 1.1069 1.5167 1.1061 1.1088 1.5347 1.1069 1.107 1.5347 1.107 1.1071 1.5016 1.5347 1.107 1.107 1.5345 1.1071 1.107 1.5352 1.1069 1.1069 1.0966 1.0975 1.1024 1.5272 1.1076 1.1076 1.0959 1.0959 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 20 2 2 2 7 7 22 3 3 3 6 6 24 5 5 5 8 8 26 4 4 4 9 9 28 6 6 6 10 10 30 7 7 7 12 12 32 8 8 8 11 11 34 10 10 10 13 13 36 1 1 9 11 11 11 14 14 38 13 13 13 15 15 40 14 14 14 17 17 42 12 12 12 44 44 45 15 15 15 18 18 47 17 17 17 49 49 50 1 2 2 2 2 2 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 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 12 3 4 19 4 19 19 5 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 9 16 16 14 38 39 38 39 39 15 40 41 40 41 41 17 42 43 42 43 43 44 45 46 45 46 46 18 47 48 47 48 48 49 50 51 50 51 51 122.1141 108.6464 113.8699 106.155 110.1297 109.1397 108.7506 111.76 109.3492 109.6722 109.9786 109.6354 106.2951 110.6492 110.0754 109.8759 109.707 110.4039 106.0285 111.4655 110.1134 109.1495 110.1248 110.1873 105.6333 111.324 110.0111 109.785 109.8931 109.8127 105.8701 110.608 110.2256 109.9275 110.0803 109.822 106.0795 111.4837 109.759 109.8699 109.9081 109.9198 105.7406 111.1923 110.1803 110.2589 110.5465 108.7046 105.8108 111.4381 109.8696 109.8319 109.8828 109.8661 105.798 111.4585 109.8578 109.8357 109.8856 109.8786 105.7677 126.0569 118.7799 115.1618 111.4515 109.8553 109.8665 109.8623 109.8678 105.7815 111.4486 109.8437 109.8506 109.8795 109.8833 105.7792 111.4984 109.9467 109.9516 109.7854 109.7877 105.7087 111.4862 111.0934 111.6178 108.1873 107.2619 106.9789 111.7268 109.8458 109.8486 109.7088 109.7103 105.8301 111.5932 111.5959 111.1887 107.3664 107.4333 107.4364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 2 2 1 1 1 4 4 4 19 19 19 1 1 1 3 3 3 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 32 32 33 33 8 8 8 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 1 1 1 9 9 9 11 11 11 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 47 47 47 48 48 48 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 17 2 2 2 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 4 19 9 16 5 20 21 5 20 21 5 20 21 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 9 28 29 9 28 29 9 28 29 8 26 27 8 26 27 8 26 27 10 30 31 10 30 31 10 30 31 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 1 16 1 16 1 16 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 44 45 46 44 45 46 15 40 41 15 40 41 15 40 41 17 42 43 17 42 43 17 42 43 18 47 48 18 47 48 18 47 48 49 50 51 49 50 51 49 50 51 -138.3079 -15.1805 104.4333 1.3912 -179.0619 -68.4663 169.5232 53.3328 166.1854 44.1748 -72.0155 46.8709 -75.1397 168.67 43.239 -78.187 165.4075 165.554 44.1279 -72.2775 -74.8947 163.6792 47.2737 -179.2188 -56.6901 58.8383 -57.5706 64.9581 -179.5135 58.9609 -178.5104 -62.982 -57.9452 -179.914 63.4999 63.6982 -58.2706 -174.8567 -179.8039 58.2273 -58.3588 -179.904 58.0289 -58.0937 57.5738 -64.4932 179.3841 -58.5631 179.3699 63.2472 179.9269 57.9073 -57.9621 -57.9378 -179.9574 64.1733 58.1327 -63.8869 -179.7562 43.6644 166.5897 -76.9818 165.7186 -71.3561 45.0723 -77.843 45.0823 161.5108 179.9981 57.9648 -58.0158 -58.0684 179.8983 63.9176 57.9159 -64.1174 179.902 -16.1344 164.3044 -138.8489 41.5898 105.4233 -74.1379 -179.9981 -57.9558 57.9837 -57.9725 64.0699 -179.9907 58.0357 -179.922 -63.9825 179.9976 -57.9959 57.9765 57.9713 179.9778 -64.0498 -58.0089 63.9976 179.97 -125.4359 113.8094 -5.5007 54.1594 -66.5953 174.0946 179.9946 57.9763 -57.9775 57.9922 -64.0261 -179.9799 -57.9851 179.9966 64.0428 179.9906 -58.0059 57.9807 -58.0118 63.9917 179.9783 57.9816 179.9851 -64.0283 179.9931 58.0027 -58.0127 57.8964 -64.0939 179.8906 -57.9025 -179.8928 64.0918 -60.0559 60.0709 -179.9896 62.0132 -177.8599 -57.9205 177.8704 -62.0027 57.9367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 74397 LenC2= 10977 LenP2D= 33774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.12D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00282 0.00299 0.00303 0.00306 0.00307 0.00308 0.00310 0.00337 0.00361 0.00406 0.00434 0.00561 0.00662 0.01125 0.01327 0.02970 0.03111 0.03401 0.03403 0.03405 0.03406 0.03407 0.03419 0.03456 0.03475 0.03536 0.03908 0.04123 0.04207 0.04706 0.04737 0.04766 0.04767 0.04768 0.04769 0.04770 0.04778 0.04805 0.04823 0.04903 0.04998 0.05450 0.05478 0.05567 0.05893 0.07075 0.07329 0.07448 0.07725 0.07908 0.08024 0.08401 0.08411 0.08431 0.08437 0.08439 0.08441 0.08446 0.08449 0.08454 0.08466 0.09359 0.09889 0.11965 0.12249 0.12260 0.12276 0.12287 0.12288 0.12290 0.12294 0.12296 0.12372 0.12401 0.15547 0.15998 0.16000 0.16005 0.16048 0.16178 0.17111 0.18440 0.20178 0.21557 0.21903 0.21909 0.21910 0.21911 0.21912 0.21921 0.21935 0.22745 0.23194 0.24327 0.24745 0.27069 0.27962 0.28324 0.28755 0.28942 0.28987 0.28991 0.28994 0.28999 0.29010 0.29070 0.29157 0.29574 0.29975 0.31158 0.31634 0.32215 0.32597 0.32684 0.32751 0.32857 0.32859 0.32863 0.32885 0.32904 0.32910 0.32913 0.32914 0.32917 0.32919 0.32923 0.32927 0.32929 0.32933 0.32937 0.32945 0.32966 0.32988 0.33018 0.33058 0.33072 0.33113 0.33253 0.33467 0.33912 0.34056 0.34100 0.34142 0.34262 0.35790 0.66401 RFO step: Lambda=-5.20698721D-08. 1 2 3 0.00126644 0.00000110 0.00000000 0.00000045 0.00000007 0.00000007 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 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 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 2.82659 2.46791 2.92773 2.92521 2.10305 2.91630 2.09758 2.09602 2.91731 2.09720 2.09112 2.91881 2.09948 2.09156 2.92041 2.09959 2.09822 2.91730 2.08932 2.09434 2.92023 2.09777 2.09827 2.89852 2.09345 2.09892 2.92035 2.09858 2.09823 2.92041 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0.00005 0.00005 2.82669 2.46787 2.92763 2.92509 2.10307 2.91629 2.09756 2.09604 2.91723 2.09722 2.09113 2.91878 2.09949 2.09157 2.92039 2.09959 2.09825 2.91726 2.08936 2.09434 2.92021 2.09779 2.09827 2.89847 2.09347 2.09896 2.92032 2.09860 2.09825 2.92039 2.09825 2.09825 2.86816 2.92055 2.09824 2.09840 2.92046 2.09839 2.09831 2.92138 2.09832 2.09842 2.09318 2.09351 2.08097 2.91810 2.09636 2.09630 2.09106 2.09117 2.08954 2.10972 1.88463 1.99861 1.84497 1.95645 1.87601 1.89632 1.98083 1.89370 1.89057 1.91541 1.91302 1.86670 1.92681 1.90614 1.91130 1.91293 1.93644 1.86915 1.97381 1.90637 1.88896 1.90709 1.92341 1.86070 1.97730 1.91306 1.90484 1.90476 1.90624 1.85355 1.90861 1.94152 1.90508 1.92857 1.91099 1.86846 1.97857 1.90554 1.90668 1.90805 1.90732 1.85352 1.95929 1.94234 1.92369 1.90076 1.88709 1.84642 1.98015 1.90703 1.90588 1.90638 1.90676 1.85337 1.97856 1.90705 1.90651 1.90715 1.90691 1.85348 2.19294 2.06570 2.02454 1.97968 1.90616 1.90700 1.90663 1.90676 1.85336 1.97904 1.90644 1.90711 1.90661 1.90696 1.85348 1.97880 1.90764 1.90828 1.90564 1.90587 1.85342 1.93600 1.93272 1.92194 1.86283 1.90739 1.90172 1.97257 1.90434 1.90495 1.91200 1.91224 1.85395 1.93617 1.93666 1.94766 1.87754 1.88163 1.88139 -2.45356 -0.26078 1.82597 -0.02492 3.11897 -1.13331 3.01589 0.99537 2.93242 0.79843 -1.22209 0.84978 -1.28421 2.97845 0.79496 -1.30946 2.93199 2.94968 0.84526 -1.19647 -1.26283 2.91594 0.87420 3.04484 -1.11057 0.90872 -1.11644 1.01133 3.03063 0.92870 3.05648 -1.20741 -1.03673 3.11143 1.05349 1.06361 -1.07141 -3.12935 3.12423 0.98921 -1.06873 3.10874 0.97672 -1.04651 0.98137 -1.15064 3.10931 -1.05767 3.09350 1.07027 3.12358 0.99196 -1.02808 -1.02297 3.12859 1.10855 0.99643 -1.13520 3.12795 0.75507 2.89062 -1.34965 2.89782 -1.24980 0.79311 -1.33152 0.80404 2.84695 3.13422 1.00257 -1.01767 -1.01874 3.13280 1.11256 1.00305 -1.12859 3.13435 -0.23829 2.90106 -2.39724 0.74210 1.88745 -1.25639 3.13525 -1.01636 1.00438 -1.01592 1.11565 3.13639 1.00444 3.13602 -1.12643 3.14120 -1.01097 1.00940 1.00968 3.14069 -1.12212 -1.01134 1.11968 3.14005 -2.20216 2.01602 -0.08844 0.94151 -1.12350 3.05523 3.13630 1.00554 -1.01518 1.00554 -1.12521 3.13725 -1.01496 3.13747 1.11675 -3.13961 -1.00939 1.01259 -1.00894 1.12128 -3.13993 1.01179 -3.14117 -1.11919 3.13733 1.00557 -1.01336 1.00599 -1.12576 3.13849 -1.01353 3.13789 1.11896 -1.04234 1.04372 -3.14089 1.08512 -3.11200 -1.01343 3.11243 -1.08469 1.01389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.004811 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.788670e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 12 3 4 19 5 20 21 7 22 23 6 24 25 8 26 27 9 28 29 10 30 31 12 32 33 11 34 35 13 36 37 16 14 38 39 15 40 41 17 42 43 44 45 46 18 47 48 49 50 51 1.4958 1.306 1.5493 1.548 1.1129 1.5432 1.11 1.1092 1.5438 1.1098 1.1066 1.5446 1.111 1.1068 1.5454 1.1111 1.1103 1.5438 1.1056 1.1083 1.5453 1.1101 1.1104 1.5338 1.1078 1.1107 1.5454 1.1105 1.1103 1.5454 1.1103 1.1103 1.5178 1.5455 1.1103 1.1104 1.5454 1.1104 1.1104 1.5459 1.1104 1.1104 1.1077 1.1078 1.1012 1.5442 1.1093 1.1093 1.1065 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A99 A100 2 1 1 1 3 3 4 2 2 2 5 5 20 2 2 2 7 7 22 3 3 3 6 6 24 5 5 5 8 8 26 4 4 4 9 9 28 6 6 6 10 10 30 7 7 7 12 12 32 8 8 8 11 11 34 10 10 10 13 13 36 1 1 9 11 11 11 14 14 38 13 13 13 15 15 40 14 14 14 17 17 42 12 12 12 44 44 45 15 15 15 18 18 47 17 17 17 49 49 50 1 2 2 2 2 2 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 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 12 3 4 19 4 19 19 5 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 12 32 33 32 33 33 11 34 35 34 35 35 13 36 37 36 37 37 9 16 16 14 38 39 38 39 39 15 40 41 40 41 41 17 42 43 42 43 43 44 45 46 45 46 46 18 47 48 47 48 48 49 50 51 50 51 51 120.8802 107.9911 114.5276 105.6997 112.0891 107.4746 108.653 113.4966 108.4936 108.3173 109.7476 109.6137 106.9532 110.3988 109.2126 109.5093 109.5968 110.958 107.0928 113.0939 109.229 108.2312 109.2642 110.2035 106.6075 113.2907 109.6103 109.1424 109.1344 109.2185 106.1987 109.3428 111.2461 109.155 110.5045 109.4891 107.0573 113.3705 109.1776 109.242 109.3234 109.2788 106.1982 112.2468 111.3021 110.2098 108.9022 108.1284 105.7981 113.4501 109.2628 109.2037 109.2281 109.2506 106.1895 113.3711 109.2623 109.2349 109.2684 109.2581 106.1955 125.6415 118.3549 116.0036 113.4239 109.2194 109.2612 109.243 109.2499 106.1891 113.3966 109.2315 109.2662 109.2409 109.2584 106.195 113.3753 109.3029 109.3349 109.1855 109.1983 106.1928 110.9323 110.7269 110.1187 106.7267 109.2973 108.9567 113.0213 109.1119 109.1435 109.5489 109.563 106.224 110.9342 110.9609 111.5929 107.5754 107.8101 107.7963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 2 2 1 1 1 4 4 4 19 19 19 1 1 1 3 3 3 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 32 32 33 33 8 8 8 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 1 1 1 9 9 9 11 11 11 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 47 47 47 48 48 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 2 2 2 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 4 19 9 16 5 20 21 5 20 21 5 20 21 7 22 23 7 22 23 7 22 23 6 24 25 6 24 25 6 24 25 9 28 29 9 28 29 9 28 29 8 26 27 8 26 27 8 26 27 10 30 31 10 30 31 10 30 31 12 32 33 12 32 33 12 32 33 11 34 35 11 34 35 11 34 35 1 16 1 16 1 16 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 44 45 46 44 45 46 15 40 41 15 40 41 15 40 41 17 42 43 17 42 43 17 42 43 18 47 48 18 47 48 18 47 48 49 50 51 49 50 51 49 50 -140.5249 -14.8784 104.6887 -1.4123 178.6767 -64.8782 172.8527 57.0924 168.0481 45.779 -69.9813 48.7316 -73.5375 170.7023 45.4856 -75.0807 167.9391 168.9615 48.3951 -68.585 -72.4163 167.0173 50.0372 174.465 -63.6246 52.0711 -63.9638 57.9466 173.6423 53.2183 175.1287 -69.1756 -59.4103 178.26 60.3415 60.9258 -61.4038 -179.3224 178.99 56.6603 -61.2582 178.124 55.9689 -59.9534 56.2334 -65.9217 178.156 -60.5892 177.2557 61.3334 178.9957 56.8586 -58.8777 -58.5844 179.2785 63.5422 57.1156 -65.0215 179.2422 43.3457 165.7014 -77.2385 166.1185 -71.5259 45.5342 -76.2003 46.1554 163.2155 179.5536 57.4224 -58.3295 -58.3905 179.4784 63.7264 57.4475 -64.6837 179.5644 -13.7456 166.1673 -137.4523 42.4606 108.0344 -72.0528 179.6407 -58.2307 57.5455 -58.2088 63.9198 179.6959 57.55 179.6785 -64.5453 179.9416 -57.9577 57.8016 57.8164 179.9171 -64.3236 -57.9761 64.1246 179.8839 -126.2978 115.3943 -5.171 53.7827 -64.5252 174.9095 179.7072 57.6191 -58.1568 57.6196 -64.4685 179.7556 -58.1465 179.7654 63.9895 -179.9077 -57.8533 57.9981 -57.8248 64.2296 -179.919 57.952 -179.9936 -64.1423 179.7683 57.6268 -58.0494 57.6485 -64.4929 179.8309 -58.0615 179.7971 64.1209 -59.7257 59.7964 -179.9643 62.1707 -178.3073 -58.0679 178.3272 -62.1507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:18,16,17,15,14,13,11,10,8,6,5,7,9,3,4,12,2,1/CRV:16.3,18.2/rA:51N2CCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s5;s4;s6;s7;s8;s10;s1s9;s11;s13;s14;s12;s15;s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5709349 0.0670519 0.0651987 -9.88488 -9.87902 -9.87812 -9.87594 -9.87585 -9.87508 -9.87456 -9.87379 -9.87311 -9.87201 -9.87152 -9.86919 -9.86740 -0.84029 -0.72832 -0.72102 -0.71151 -0.70674 -0.68749 -0.66269 -0.63686 -0.61962 -0.59529 -0.56492 -0.53674 -0.53126 -0.51087 -0.50907 -0.50099 -0.49788 -0.45536 -0.42398 -0.42158 -0.41072 -0.40144 -0.39920 -0.38700 -0.38153 -0.37366 -0.37230 -0.36557 -0.36335 -0.34847 -0.34488 -0.34072 -0.33406 -0.32790 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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 51 H 1S 2S 1 -1.9877 0.7333 -0.1944 2.1275 -101.3452 -114.2763 -114.5735 -1.2358 1.6871 1.7781 8.7198 -4.2113 -4.5085 -1.2358 1.6871 1.7781 -242.7253 -2.6635 -0.3881 -25.1568 -8.6884 -2.0231 -25.2955 0.1396 0.4578 -0.1239 -20721.5664 -906.9128 -303.5081 61.2201 109.1709 -8.4846 -9.8810 1.9303 -3.4085 -3601.6052 -3532.1827 -211.6585 23.1914 -1.3545 -11.2567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:18,16,17,15,14,13,11,10,8,6,5,7,9,3,4,12,2,1/CRV:16.3,18.2/rA:51N2CCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s5;s4;s6;s7;s8;s10;s1s9;s11;s13;s14;s12;s15;s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5076190 0.0655813 0.0637451 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= 228 228 228 228 228 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 15225 NPrTT= 74397 LenC2= 10881 LenP2D= 33488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.10D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 228 228 228 228 228 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -720.811770452273 -720.979119325522 -0.167348873249 -721.305604277020 -0.326484951498 -721.298206138875 0.007398138145 -721.330761429833 -0.032555290958 -721.330994779558 -0.000233349725 -721.331010840827 -0.000016061269 -721.331052955977 -0.000042115150 -721.331054165698 -0.000001209721 -721.331054138344 0.000000027354 -721.331054333797 -0.000000195453 -721.331054376254 -0.000000042457 -721.331054376515 -0.000000000261 -721.331054376556 -0.000000000041 -721.331054376503 0.000000000053 -721.331054377 15 7.177558325142e+02 -4.124131149177e+03 1.459506393923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203152 IEndB= 203152 NGot= 402653184 MDV= 402527435 LenX= 402527435 LenY= 402466478 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. -7.82019176e-01 2.88489786e-01 -7.64686164e-02 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 7 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 1 1 1 1 1 1 0.017860901 -0.001222460 0.007052571 -0.005431438 0.011161651 -0.003083605 -0.000714740 -0.004584915 0.006992397 0.000492237 0.002238704 0.002755660 -0.000202566 -0.002007435 -0.005930861 -0.001247744 -0.004263083 0.005229148 -0.008673676 0.006976445 0.001412678 0.000211301 0.003923537 -0.005468470 -0.004726396 0.004923727 0.001194705 -0.000516517 -0.004464676 0.005435204 0.000430502 0.004258856 -0.005448627 -0.010071892 -0.007173747 -0.004328391 -0.000403260 -0.004310558 0.005316492 0.000588245 0.004063689 -0.005146231 0.000859445 -0.003992415 0.004792368 0.009357847 -0.009837009 -0.001191771 0.001169007 0.000267316 -0.000507940 0.005569407 -0.001947184 0.001675058 0.001145741 -0.000257730 -0.007679219 -0.000296310 0.002326811 0.001922113 -0.001987481 -0.001391021 -0.000082455 0.000948302 -0.001968269 -0.002142437 0.001009069 0.001319582 0.001493376 0.000272327 0.002661851 0.002053396 -0.000819202 0.002194605 -0.000904854 0.000567347 0.002369143 0.001097501 -0.000071317 -0.001484040 -0.001404382 -0.001088071 0.000324168 0.000179973 0.001466751 -0.000943080 0.000551981 -0.000182686 -0.001334548 -0.001266211 0.000174623 0.001680097 0.001439894 0.000402512 -0.002449110 -0.000249118 0.000199992 -0.000388332 -0.001169382 0.000233379 0.001824353 0.001256866 -0.000144457 -0.001574771 -0.001365633 0.000168378 0.001619234 0.001394117 -0.000166635 -0.001629225 -0.001268015 -0.000169838 -0.001580323 -0.001363857 0.000174512 0.001734406 0.001260078 -0.000148930 -0.001673634 -0.001249559 0.000187811 0.001585470 0.001382995 -0.000160934 -0.001674441 -0.001519147 0.000204963 0.001884246 0.001317564 -0.005932084 -0.000754056 -0.004980296 -0.006222197 -0.001617185 0.003197478 0.001842666 0.002822435 0.000697253 -0.000980593 -0.000893881 -0.000754739 -0.000778356 0.001032626 0.000816004 -0.000796702 -0.002040004 -0.006549057 0.000116346 0.006903697 0.000631861 0.006280411 -0.002639515 0.002505529 0.017860901 0.003624843 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.336720943017 -721.336747364202 -0.000026421185 -721.336747300438 0.000000063764 -721.336747406829 -0.000000106391 -721.336747424240 -0.000000017410 -721.336747425911 -0.000000001672 -721.336747425933 -0.000000000021 -721.336747425938 -0.000000000005 -721.336747426 8 7.172479489898e+02 -4.101309565814e+03 1.448376434906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203152 IEndB= 203152 NGot= 402653184 MDV= 402527435 LenX= 402527435 LenY= 402466478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -13.973408 -9.935839 -9.915699 -9.899271 -9.895301 -9.888679 -9.883125 -9.882342 -9.879234 -9.878808 -9.878370 -9.878169 -9.877603 -9.876852 -9.875492 -9.874885 -9.874636 -9.869967 -0.833404 -0.723952 -0.717658 -0.709412 -0.703134 -0.684147 -0.660143 -0.635303 -0.618943 -0.595145 -0.565521 -0.538651 -0.529447 -0.511486 -0.505353 -0.498990 -0.497055 -0.455104 -0.421535 -0.419616 -0.409336 -0.399359 -0.398061 -0.386399 -0.378791 -0.372401 -0.369533 -0.365039 -0.361318 -0.349147 -0.343234 -0.341828 -0.333722 -0.328192 -0.321729 -0.314845 -0.309780 -0.304069 -0.296159 -0.290497 -0.288274 -0.284049 -0.280124 -0.274187 -0.271494 -0.267906 -0.266886 -0.266116 -0.263769 -0.260739 -0.241409 -0.230049 -0.177383 -0.024526 0.086447 0.090985 0.094205 0.095674 0.096765 0.100793 0.103776 0.112241 0.116908 0.120155 0.127884 0.128678 0.141626 0.144741 0.146411 0.149452 0.152392 0.153911 0.160683 0.160972 0.164799 0.166373 0.168209 0.175163 0.177743 0.183427 0.185777 0.187660 0.189792 0.193087 0.196220 0.196685 0.201545 0.203798 0.206260 0.207757 0.210921 0.213731 0.219523 0.222643 0.229348 0.234734 0.239617 0.241974 0.245167 0.250202 0.251045 0.258287 0.263949 0.269929 0.277782 0.280354 0.283785 0.284585 0.298452 0.307881 0.312901 0.314309 0.315964 0.319588 0.322809 0.330099 0.335952 0.342162 0.346304 0.353486 0.362726 0.369157 0.372640 0.376704 0.383566 0.391242 0.397241 0.398548 0.411458 0.419931 0.423945 0.436266 0.445890 0.455614 0.467190 0.476459 0.477934 0.489215 0.497688 0.498763 0.508971 0.515942 0.522333 0.529215 0.529528 0.536083 0.556260 0.559439 0.563633 0.572027 0.583784 0.596614 0.641542 0.683682 0.706464 0.722596 0.745659 0.784626 0.836634 0.847452 0.852476 0.870680 0.887806 0.899684 0.915978 0.942652 0.946358 0.954386 0.966357 0.973135 0.980395 0.989609 0.993644 1.007175 1.013502 1.023644 1.033063 1.034907 1.052005 1.064073 1.078469 1.088169 1.092134 1.107647 1.115051 1.123200 1.129795 1.147300 1.154347 1.159018 1.163635 1.169695 1.181206 1.185781 1.189404 1.189911 1.199132 1.220577 1.239423 1.253321 1.275730 1.277352 1.325689 1.361159 1.377144 1.395815 1.440894 1.506523 1.533381 1.581781 22.443121 22.494684 22.535461 22.562869 22.581630 22.599681 22.619947 22.639531 22.645443 22.654734 22.667977 22.676430 22.680093 22.691335 22.700878 22.703613 22.710315 31.572429 22.045975 15.957156 15.958652 15.956947 15.958114 15.957206 15.955426 15.958936 15.958458 15.958153 15.958081 15.957185 15.958117 15.958079 15.958143 15.958057 15.957738 15.957680 1.798818 1.326543 1.382796 1.439282 1.376805 1.374664 1.392892 1.418654 1.423500 1.441114 1.470409 1.440896 1.445144 1.405831 1.128458 1.240368 1.266472 1.129312 0.918489 0.941677 0.873678 1.070739 1.026274 1.022096 1.072082 1.056622 1.012966 1.018948 1.053094 1.082183 1.146407 1.138698 1.147315 1.107509 1.250224 1.181012 1.107393 1.351316 1.197261 1.101467 1.277834 1.225210 1.195700 1.096256 1.195703 1.438058 1.180206 1.060091 1.017359 1.018664 1.572041 1.415431 1.823908 1.698993 1.066849 0.984293 1.029845 0.906310 1.042634 0.995457 1.061400 1.046659 1.113009 1.233996 1.059450 1.084663 1.162148 1.171214 1.124339 0.903330 1.062832 1.184757 1.054536 1.070960 1.143885 1.161210 1.334459 1.136323 1.053860 0.845262 1.136237 1.180988 1.102072 1.393138 1.277222 1.233660 1.095163 1.236543 1.166557 1.153797 1.129972 1.347018 1.326776 1.408194 1.287137 1.269790 1.485454 1.484930 1.552396 1.419633 1.397138 1.268101 1.373513 1.506416 1.589915 1.456842 1.266839 1.331284 1.893901 1.476299 1.259342 1.043292 1.057760 1.116441 1.597182 1.659430 1.317147 1.563300 1.446779 2.242619 1.944118 1.652825 1.606651 1.621369 1.644741 1.625116 1.440280 1.581004 1.644606 1.674896 2.557883 2.294078 2.026306 1.916425 2.325155 1.736651 2.412611 2.376974 2.195361 2.175446 2.614937 2.602940 2.588510 2.159736 1.788392 2.154154 1.967036 1.494923 1.283509 2.057877 1.921225 2.334424 2.145199 2.002467 1.917345 2.081891 2.022014 2.229218 2.669582 2.978231 2.901700 2.994397 2.596315 2.580976 3.057690 3.038860 3.029028 2.870242 3.126189 3.052882 2.469950 3.095625 3.099199 2.992877 3.059712 2.931827 2.957132 2.730490 2.967565 2.561520 2.592187 2.578264 2.587381 2.592364 2.551129 2.674887 2.611444 2.593906 2.678717 2.618571 2.585104 2.641114 2.552132 2.568249 2.579474 2.622300 2.572340 2.665037 2.765802 2.706058 2.594548 2.702190 2.779656 2.870491 2.849334 2.838030 2.964851 3.154549 3.356136 2.846615 57.419540 57.417786 57.418680 57.417360 57.415464 57.413776 57.410312 57.405138 57.382008 57.399575 57.392400 57.376946 57.379091 57.379769 57.373415 57.373487 57.374653 80.068411 7.172479489898D+02 PT2531.800S 2017-10-17T12:40:13.000+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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|51 H 1S|2S 1.15975 0.83029 0.88481 0.74052 1.07965 1.00013 0.84476 0.16488 0.08634 0.23585 1.17436 0.81407 0.73101 0.57677 0.88986 0.79141 0.90880 0.04336 0.04019 0.18004 1.17431 0.81413 0.72679 0.62333 0.86298 0.90244 0.89340 0.05582 0.19660 0.18441 1.17427 0.81420 0.72132 0.62494 0.86631 0.89461 0.90904 0.05751 0.19433 0.19159 1.17427 0.81419 0.72271 0.61422 0.86106 0.91695 0.88779 0.04392 0.19267 0.15634 1.17429 0.81419 0.72366 0.61133 0.86982 0.89872 0.89306 0.05434 0.18366 0.17487 1.17427 0.81424 0.72109 0.62549 0.88891 0.87112 0.90738 0.14932 0.09736 0.19315 1.17429 0.81419 0.72393 0.61161 0.86733 0.90115 0.89244 0.05194 0.18851 0.17224 1.17424 0.81422 0.72414 0.62610 0.89231 0.88442 0.91076 0.15394 0.09582 0.21594 1.17429 0.81419 0.72393 0.61093 0.86857 0.89966 0.89279 0.05271 0.18635 0.17256 1.17429 0.81420 0.72398 0.61112 0.86798 0.90035 0.89273 0.05194 0.18725 0.17143 1.17448 0.81413 0.77188 0.35627 0.88712 0.91324 0.73721 0.09137 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1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.15982 0.83024 0.88777 0.76020 1.08058 0.97664 0.84168 0.18641 0.08759 0.23617 1.17438 0.81406 0.73157 0.57735 0.88681 0.78584 0.91366 0.04053 0.04450 0.17655 1.17432 0.81414 0.72609 0.62809 0.85756 0.89792 0.89630 0.05081 0.19283 0.18811 1.17428 0.81421 0.72119 0.62978 0.86180 0.89306 0.90812 0.05704 0.19025 0.18770 1.17429 0.81421 0.72231 0.62109 0.85411 0.92093 0.88402 0.04369 0.19409 0.14991 1.17431 0.81421 0.72338 0.61873 0.86170 0.89928 0.88963 0.05433 0.17946 0.17246 1.17428 0.81425 0.72143 0.63147 0.88738 0.86565 0.90576 0.15377 0.09326 0.18313 1.17431 0.81421 0.72349 0.61886 0.85951 0.90287 0.88837 0.05150 0.19096 0.16588 1.17427 0.81422 0.72371 0.63441 0.88457 0.88145 0.90860 0.15036 0.10063 0.21269 1.17431 0.81421 0.72349 0.61840 0.86049 0.90119 0.88879 0.05175 0.18657 0.16602 1.17431 0.81421 0.72355 0.61849 0.85994 0.90221 0.88850 0.05107 0.18859 0.16444 1.17453 0.81413 0.77212 0.37334 0.87877 0.90107 0.73347 0.09350 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0.27957 0.51147 0.27407 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 N 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 H H H H H H -0.047093 -0.145239 -0.426176 -0.437437 -0.378641 -0.387481 -0.430382 -0.389965 -0.484928 -0.385206 -0.385309 0.144412 -0.381627 -0.372878 -0.353222 -0.776680 -0.356763 -0.697034 0.210255 0.189867 0.203279 0.200577 0.210293 0.178072 0.236085 0.186512 0.194756 0.219779 0.209132 0.197084 0.192321 0.221207 0.223282 0.191506 0.193372 0.192461 0.193136 0.191439 0.191126 0.189076 0.189111 0.187255 0.187317 0.217704 0.220591 0.252313 0.194622 0.194650 0.209550 0.209457 0.214458 0.00000 -8.31217786e-01 2.57060731e-01 -7.37289028e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1127 0.6534 -0.1874 2.2194 -99.4867 -114.0286 -115.1999 -0.9229 1.8653 2.1394 10.0850 -4.4569 -5.6282 -0.9229 1.8653 2.1394 -243.2037 -3.6315 -0.6550 -26.4025 -9.8768 -2.5383 -26.1426 -0.1292 0.6109 -0.7081 -21036.6839 -932.9284 -321.1541 110.2717 130.6533 30.2189 -29.8737 0.3436 -21.1230 -3671.8332 -3630.1772 -217.8304 26.5504 -4.3210 0.9009 0 -721.3367474 2.366E-9 1.204E-5 7.4979673,-3.3135651,-4.1844022,-0.6861596,1.3867698,1.5905843 C01 [X(C17H33N1)] -0.8312178 0.2570607 -0.0737289 @ -0.000014420 0.000017321 -0.000022125 0.000000929 -0.000004047 0.000039561 -0.000008908 -0.000001903 0.000005190 -0.000012792 -0.000015143 -0.000007768 0.000027376 -0.000003672 -0.000025408 -0.000006905 0.000011803 0.000001395 0.000029321 -0.000010615 0.000016223 -0.000003931 -0.000006404 0.000010231 -0.000005440 0.000032893 0.000036501 0.000001665 0.000008222 -0.000000117 0.000000015 -0.000002801 0.000006107 0.000037748 -0.000008280 -0.000057817 0.000000962 0.000005253 -0.000000529 -0.000004737 -0.000003565 0.000000438 -0.000002611 0.000001751 -0.000002423 -0.000003832 0.000011969 0.000040523 0.000005703 -0.000001965 -0.000012137 -0.000027440 -0.000003901 0.000006630 -0.000008333 0.000007072 0.000012836 0.000011411 0.000000846 0.000007068 0.000006893 -0.000002623 -0.000009535 -0.000000374 0.000000714 0.000003369 0.000004227 -0.000002910 0.000021351 -0.000014209 0.000003632 0.000013876 0.000005923 -0.000002291 0.000006981 -0.000001544 -0.000001072 0.000010334 -0.000003639 0.000000881 -0.000015161 -0.000001558 0.000002739 -0.000009288 0.000001335 0.000000993 0.000003169 0.000000724 -0.000009761 -0.000000916 0.000001088 -0.000000375 0.000002354 -0.000004378 0.000011803 0.000015247 -0.000005365 -0.000010585 -0.000012492 0.000006131 0.000003393 0.000004147 -0.000005111 -0.000004273 -0.000010396 0.000000379 -0.000001445 0.000001082 -0.000000285 -0.000009906 -0.000003458 -0.000004947 -0.000005464 -0.000012320 0.000005424 0.000002162 0.000003380 -0.000002570 -0.000010727 -0.000005759 0.000001424 -0.000001207 0.000002389 -0.000004719 -0.000006166 -0.000013208 0.000003677 0.000002880 0.000000546 0.000008057 0.000019799 -0.000012551 -0.000020355 -0.000000453 -0.000007762 0.000004965 0.000005783 -0.000003294 -0.000003987 -0.000009411 -0.000007311 0.000004319 -0.000001964 0.000001288 -0.000003118 -0.000005264 -0.000017815 0.000002022 0.000007466 -0.000004522 0.000003790 -0.000011180 0.000001896 218.1885999999999 AuxInfo=1/0/N:18,16,17,15,14,13,11,10,8,6,5,7,9,3,4,12,2,1/CRV:16.3,18.2/rA:51N2CCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s5;s4;s6;s7;s8;s10;s1s9;s11;s13;s14;s12;s15;s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000182226 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H33N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:18,16,17,15,14,13,11,10,8,6,5,7,9,3,4,12,2,1/CRV:16.3,18.2/rA:51N2CCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s5;s4;s6;s7;s8;s10;s1s9;s11;s13;s14;s12;s15;s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24122.inp" -scrdir="/scratch/" chk=000182226-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 000182226 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 14 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 1 1 1 1 1 1 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 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 1.0078250 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000030 0.084081 0.024273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.023859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.3483923066 246 564 246 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C17H33N 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 0 218.1885999999999 AuxInfo=1/0/N:18,16,17,15,14,13,11,10,8,6,5,7,9,3,4,12,2,1/CRV:16.3,18.2/rA:51N2CCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s5;s4;s6;s7;s8;s10;s1s9;s11;s13;s14;s12;s15;s17;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5076187 0.0655813 0.0637451 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= 15225 NPrTT= 74397 LenC2= 10881 LenP2D= 33488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.10D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 228 228 228 229 229 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -720.840978728099 -720.999213992186 -0.158235264086 -721.304797467766 -0.305583475580 -721.300908647944 0.003888819822 -721.336335527509 -0.035426879566 -721.336517962591 -0.000182435082 -721.336539384507 -0.000021421916 -721.336695334454 -0.000155949947 -721.336695434595 -0.000000100141 -721.336695651698 -0.000000217103 -721.336695659056 -0.000000007357 -721.336695685764 -0.000000026709 -721.336695686373 -0.000000000609 -721.336695686354 0.000000000020 -721.336695686350 0.000000000003 -721.336695686 15 7.172481103713e+02 -4.101309687668e+03 1.448376489303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255831. IVT= 203572 IEndB= 203572 NGot= 939524096 MDV= 477802754 LenX= 477802754 LenY= 477741797 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469067090. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.95D+02 6.40D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 6.71D+01 3.83D+00. 153 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.48D-02 2.67D-02. 150 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 6.41D-06 1.78D-04. 53 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.31D-10 1.46D-06. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 9.16D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 665 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.442 6.823 175.129 -2.597 -0.502 151.933 313.650 19.886 290.900 -10.839 -6.872 266.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3168.600S 2017-10-17T12:53:46.000+02:00 -13.97341 -9.93583 -9.91570 -9.89927 -9.89530 -9.88867 -9.88313 -9.88234 -9.87923 -9.87881 -9.87837 -9.87817 -9.87760 -9.87685 -9.87549 -9.87488 -9.87464 -9.86996 -0.83340 -0.72395 -0.71766 -0.70941 -0.70313 -0.68415 -0.66014 -0.63530 -0.61894 -0.59515 -0.56552 -0.53865 -0.52945 -0.51149 -0.50535 -0.49899 -0.49705 -0.45510 -0.42153 -0.41961 -0.40933 -0.39936 -0.39806 -0.38640 -0.37879 -0.37240 -0.36953 -0.36504 -0.36132 -0.34915 -0.34323 -0.34183 -0.33372 -0.32819 -0.32173 -0.31484 -0.30978 -0.30407 -0.29616 -0.29050 -0.28828 -0.28405 -0.28012 -0.27419 -0.27149 -0.26790 -0.26688 -0.26612 -0.26377 -0.26074 -0.24141 -0.23005 -0.17738 -0.02452 0.08645 0.09099 0.09421 0.09567 0.09676 0.10079 0.10377 0.11224 0.11691 0.12015 0.12789 0.12868 0.14163 0.14474 0.14641 0.14945 0.15239 0.15391 0.16068 0.16096 0.16480 0.16637 0.16821 0.17516 0.17774 0.18343 0.18578 0.18766 0.18979 0.19308 0.19622 0.19668 0.20154 0.20380 0.20626 0.20776 0.21092 0.21373 0.21952 0.22264 0.22935 0.23473 0.23962 0.24197 0.24517 0.25020 0.25104 0.25829 0.26394 0.26993 0.27778 0.28036 0.28378 0.28458 0.29846 0.30787 0.31291 0.31430 0.31596 0.31958 0.32280 0.33010 0.33595 0.34216 0.34630 0.35348 0.36273 0.36915 0.37264 0.37670 0.38357 0.39125 0.39725 0.39857 0.41146 0.41993 0.42395 0.43627 0.44589 0.45561 0.46719 0.47645 0.47794 0.48922 0.49769 0.49877 0.50897 0.51595 0.52234 0.52922 0.52953 0.53608 0.55627 0.55944 0.56364 0.57204 0.58380 0.59662 0.64154 0.68368 0.70646 0.72261 0.74564 0.78462 0.83664 0.84746 0.85247 0.87069 0.88780 0.89968 0.91598 0.94265 0.94636 0.95439 0.96636 0.97314 0.98039 0.98961 0.99365 1.00718 1.01351 1.02364 1.03307 1.03491 1.05200 1.06407 1.07847 1.08817 1.09213 1.10764 1.11504 1.12320 1.12979 1.14730 1.15435 1.15902 1.16363 1.16970 1.18121 1.18578 1.18941 1.18991 1.19913 1.22058 1.23942 1.25331 1.27573 1.27735 1.32569 1.36116 1.37715 1.39581 1.44090 1.50652 1.53337 1.58179 22.44312 22.49469 22.53546 22.56287 22.58163 22.59968 22.61995 22.63953 22.64545 22.65474 22.66798 22.67643 22.68010 22.69134 22.70088 22.70362 22.71032 31.57243 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 N 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 H H H H H H -0.047150 -0.145209 -0.426198 -0.437261 -0.378608 -0.387483 -0.430544 -0.389928 -0.484970 -0.385195 -0.385289 0.144549 -0.381607 -0.372869 -0.353180 -0.776711 -0.356772 -0.697036 0.210219 0.189864 0.203280 0.200529 0.210271 0.178060 0.236077 0.186504 0.194752 0.219804 0.209162 0.197070 0.192309 0.221202 0.223278 0.191497 0.193367 0.192455 0.193126 0.191431 0.191115 0.189066 0.189106 0.187243 0.187303 0.217717 0.220592 0.252325 0.194616 0.194646 0.209552 0.209457 0.214464 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 N C C C C C C C C C C C C C C C C C -0.047150 0.065009 -0.033053 -0.026461 0.035528 -0.006227 -0.001577 -0.000548 -0.040490 -0.000331 0.000291 0.144549 0.000940 0.005304 0.021366 -0.086078 0.032491 -0.063562 0.00000 8.31532554e-01 -2.47728863e-01 -9.92113730e-02 2.51442184e+02 6.82302337e+00 1.75129412e+02 -2.59684725e+00 -5.02191391e-01 1.51933261e+02 -19.5066 -10.6104 -6.2238 -0.0016 -0.0010 0.0014 7.1110 20.0073 26.0365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.6464 19.6164 24.8891 32.9396 52.9686 59.5572 68.0618 88.4734 97.6521 109.0404 129.0689 135.8059 137.6376 145.1157 147.6015 151.2208 190.8055 207.8852 228.1319 257.1225 281.6118 291.2157 343.6085 390.0290 406.8286 425.6628 446.5710 468.3736 489.0961 511.0615 555.8407 604.9508 718.1795 719.8913 724.1704 732.0275 745.5553 769.0867 804.2964 830.9708 838.8008 859.1407 887.0526 889.1760 913.5407 919.2198 967.0326 974.9021 981.4677 991.8170 1000.1678 1013.8512 1015.3849 1031.3122 1042.6035 1056.9102 1063.6453 1076.9237 1078.3285 1079.6540 1084.0904 1101.4920 1113.7241 1124.7124 1135.7084 1153.7672 1175.5316 1182.2314 1201.4591 1205.1659 1213.5793 1229.3305 1233.8579 1245.3363 1255.6362 1258.1803 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