Gaussian 09 GINC-KIMIK2030 CBGUSER 000208371 EM64L-G09RevD.01 10-Nov-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 250.18739999999985 0 1 AuxInfo=1/0/N:13,14,15,16,17,11,9,10,19,7,8,12,20,6,18,4,5,3,2,1/E:(1,2,3)(4,5)(7,8)(10,11)/CRV:15.3,19.1/rA:53OO1NCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s3;s7;s8;s9s10;s3;s4;s4;s4;s5;s5;s1s2s5;s12;s1s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10320.inp" -scrdir="/scratch/" chk=000208371.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 000208371 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 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 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 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 0 0 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 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 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 18 20 18 7 8 12 6 13 14 15 6 16 17 18 21 22 9 23 24 10 25 26 11 27 28 11 29 30 31 32 19 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 20 50 51 52 53 1.3799 1.4602 1.2091 1.5011 1.5017 1.5013 1.5552 1.5356 1.5406 1.5478 1.544 1.5298 1.5415 1.5412 1.1084 1.1134 1.5376 1.1114 1.112 1.5381 1.1116 1.111 1.5337 1.1086 1.1046 1.5336 1.1046 1.1088 1.1062 1.1054 1.5362 1.1117 1.1122 1.1035 1.0968 1.0946 1.0935 1.0948 1.0978 1.0946 1.0948 1.0938 1.0975 1.0951 1.1012 1.0985 1.096 1.095 1.5249 1.109 1.1182 1.106 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 4 4 4 5 5 21 3 3 3 9 9 23 3 3 3 10 10 25 7 7 7 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 3 3 3 19 19 33 4 4 4 35 35 36 4 4 4 38 38 39 4 4 4 41 41 42 5 5 5 44 44 45 5 5 5 47 47 48 1 1 2 12 12 12 20 20 50 1 1 1 19 19 52 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 8 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 2 5 5 20 50 51 50 51 51 19 52 53 52 53 53 118.1798 110.8396 110.8565 110.3865 112.4393 111.1816 106.8671 109.4058 108.5809 108.2187 113.8574 109.0825 109.6361 109.3816 108.1781 106.4407 120.2215 107.7036 107.8819 107.7827 106.938 105.3975 109.8778 112.6999 107.8011 109.9301 109.4949 106.9359 109.8041 107.7548 112.7788 109.3194 109.8646 107.2183 111.0465 109.2793 109.6952 109.5768 110.5898 106.5419 111.1314 109.6765 109.2269 110.596 109.5512 106.5428 109.8244 110.1857 110.2003 110.2019 110.1847 106.1886 108.7262 113.1886 108.8042 110.2708 109.1726 106.5944 111.6865 112.2302 111.2946 107.4251 107.1713 106.7399 111.799 111.2381 111.4092 107.4537 107.6201 107.0857 111.2236 111.6003 111.7376 107.1004 107.2281 107.7073 111.7032 111.1221 111.6511 107.9189 106.7379 107.4751 111.3963 111.6793 111.2837 107.3552 107.6776 107.2237 121.0928 109.5844 129.2974 111.4277 109.8999 110.6677 110.8333 109.1761 104.6289 107.2055 109.4896 102.4198 113.214 113.3869 110.4605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 6 6 6 13 13 13 15 15 15 6 6 6 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 6 6 6 16 16 16 18 18 18 6 6 16 16 17 17 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 12 12 12 50 50 50 51 51 51 1 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 18 18 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 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 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 5 19 52 53 9 23 24 9 23 24 10 25 26 10 25 26 19 33 34 19 33 34 5 21 22 5 21 22 5 21 22 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 4 21 22 4 21 22 4 21 22 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 1 2 1 2 1 2 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 20 50 51 20 50 51 20 50 51 1 52 53 1 52 53 1 52 53 5.2664 -176.4052 100.3531 -22.8291 -140.0637 -60.0101 62.9563 -179.2719 177.0405 -59.9931 57.7787 59.9179 178.8989 -62.9651 -176.8612 -57.8802 60.2558 -78.8798 44.021 162.3202 157.9091 -79.1901 39.1091 -46.1202 -169.9662 76.7146 76.942 -46.9041 -160.2232 -165.1626 70.9914 -42.3277 -52.7254 67.9836 -172.4613 -176.7776 -56.0686 63.4865 65.3097 -173.9813 -54.4262 52.4836 172.6167 -67.9802 177.2704 -62.5966 56.8066 -64.5906 55.5425 174.9456 -177.7907 62.6696 -57.9964 60.6943 -58.8454 -179.5114 -57.9698 -177.5096 61.8245 -53.4141 70.3942 -176.7036 -175.8905 -52.0823 60.8199 67.9163 -168.2755 -55.3733 174.1804 -65.2388 54.7417 -63.5076 57.0732 177.0537 52.0425 172.6233 -67.3962 -59.1906 -179.2252 60.9847 175.6825 55.6479 -64.1422 59.0272 -61.0073 179.2025 57.9885 -123.8612 -177.3205 0.8297 -59.864 118.2862 57.6174 -63.3766 -179.8373 -66.9651 172.0409 55.5802 175.8368 54.8428 -61.6179 -57.5267 179.876 63.4549 -175.5413 61.8614 -54.5596 67.0599 -55.5374 -171.9585 -55.1262 66.4508 -176.6912 65.6925 -172.7305 -55.8725 -177.1522 -55.5752 61.2829 55.1279 -66.4393 176.7023 177.1925 55.6253 -61.2331 -65.6629 172.7698 55.9114 -173.9229 -50.6666 64.397 61.437 -175.3067 -60.2431 -55.3546 67.9017 -177.0347 -160.9288 -40.0754 86.786 76.3487 -162.798 -35.9366 -38.3872 82.4661 -150.6725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 318 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= 17391 NPrTT= 85597 LenC2= 15186 LenP2D= 46801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.22D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00231 0.00236 0.00263 0.00290 0.00309 0.00349 0.00373 0.00449 0.00484 0.00488 0.00534 0.00632 0.00730 0.01291 0.01569 0.02118 0.02812 0.02935 0.03168 0.03786 0.03949 0.04088 0.04239 0.04281 0.04415 0.04477 0.04683 0.04831 0.04886 0.04897 0.04983 0.05189 0.05231 0.05279 0.05348 0.05397 0.05423 0.05428 0.05455 0.05460 0.05481 0.05528 0.05539 0.05572 0.05636 0.05674 0.05818 0.05846 0.06039 0.06442 0.06519 0.06634 0.07853 0.07925 0.07955 0.07981 0.08473 0.08799 0.09030 0.09139 0.09330 0.09933 0.11621 0.11835 0.11941 0.12317 0.12756 0.13414 0.13750 0.14284 0.14739 0.14961 0.15516 0.15552 0.15793 0.15841 0.15936 0.15993 0.15998 0.16000 0.16000 0.16002 0.16003 0.16020 0.16045 0.16065 0.16105 0.16151 0.16229 0.17839 0.18300 0.21017 0.21384 0.21954 0.23036 0.24770 0.25068 0.26155 0.27057 0.27253 0.27613 0.27876 0.28146 0.28238 0.28288 0.28618 0.28725 0.28807 0.29184 0.29347 0.29512 0.30129 0.30780 0.31589 0.31868 0.32015 0.32267 0.32369 0.32392 0.32418 0.32439 0.32481 0.32685 0.32720 0.32735 0.32758 0.32833 0.33006 0.33072 0.33093 0.33156 0.33181 0.33220 0.33353 0.33439 0.33687 0.33888 0.33975 0.34148 0.34203 0.34250 0.34271 0.34285 0.34306 0.34341 0.34369 0.34413 0.35036 0.37486 0.38391 0.50439 0.89643 RFO step: Lambda=-5.87028206D-08. 1 2 0.00099731 0.00000055 0.00000023 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 R52 R53 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 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 2.64867 2.82091 2.36945 2.81019 2.81122 2.80424 2.96529 2.93067 2.93796 2.94268 2.96739 2.92329 2.95834 2.91358 2.09875 2.09251 2.91506 2.12383 2.08645 2.91489 2.09128 2.12372 2.91910 2.09230 2.09207 2.91959 2.09227 2.09227 2.09759 2.09097 2.91915 2.12180 2.09530 2.08875 2.08815 2.09127 2.09209 2.09191 2.08271 2.09065 2.09062 2.09202 2.08685 2.08757 2.08187 2.08460 2.08919 2.08919 2.89996 2.08933 2.08683 2.08965 2.08495 2.03464 1.93743 1.96884 1.94334 1.96379 1.95918 1.85243 1.91385 1.89283 1.87768 1.99777 1.86149 1.95544 1.89328 1.89591 1.85328 2.13685 1.86978 1.87809 1.85383 1.85253 1.85599 1.94029 1.93163 1.90158 1.90512 1.91188 1.87204 1.94152 1.88837 1.93862 1.92125 1.90056 1.87231 1.93554 1.89664 1.90696 1.91080 1.93310 1.87958 1.93109 1.90895 1.89679 1.93370 1.91171 1.88054 1.91738 1.90950 1.93025 1.90908 1.92978 1.86707 1.97306 1.94862 1.86982 1.90744 1.89751 1.86314 1.93712 1.95693 1.92176 1.88791 1.88125 1.87618 1.93511 1.92029 1.96350 1.87929 1.88518 1.87753 1.93258 1.93846 1.93899 1.88574 1.88252 1.88341 1.92585 1.91817 1.95656 1.89436 1.86644 1.90077 1.93989 1.93791 1.90800 1.89339 1.89836 1.88506 2.13327 1.94540 2.20272 1.93290 1.89529 1.93268 1.92158 1.89365 1.88730 1.94401 1.89452 1.80958 1.93695 1.95005 1.92429 -0.02527 3.05556 1.52512 -0.61247 -2.65844 -1.02472 1.09554 -3.13334 3.06349 -1.09943 0.95487 1.02954 -3.14126 -1.09059 -3.04451 -0.93213 1.11854 -1.19615 0.96310 2.99710 2.89524 -1.22869 0.80531 -0.82122 -2.96494 1.32864 1.34766 -0.79606 -2.78568 -2.88880 1.25066 -0.73895 -0.96534 1.14820 -3.04697 3.12415 -1.04548 1.04253 1.07836 -3.09127 -1.00326 0.94522 3.02220 -1.16795 3.14154 -1.06467 1.02836 -1.08639 0.99059 3.08363 -3.08064 1.10736 -0.98915 1.08865 -1.00654 -3.10305 -0.98019 -3.07537 1.11129 -0.92175 1.22931 -3.08332 -3.01562 -0.86455 1.10601 1.24675 -2.88537 -0.91481 -2.96754 -0.87905 1.23740 -0.89150 1.19699 -2.96975 1.11580 -3.07889 -0.96245 -0.93845 -3.04785 1.15729 -3.09847 1.07532 -1.00272 1.14977 -0.95962 -3.03766 0.91402 -2.29128 3.13824 -0.06707 -1.11177 1.96611 0.98730 -1.11383 3.12296 -1.14838 3.03368 0.98728 3.08984 0.98872 -1.05768 -0.99333 -3.12817 1.10628 -3.08632 1.06203 -0.98671 1.14886 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-0.00002 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00010 0.00003 -0.00007 -0.00002 -0.00004 -0.00002 0.00008 -0.00003 -0.00002 -0.00001 -0.00004 0.00016 -0.00019 0.00010 0.00019 -0.00007 -0.00013 -0.00018 0.00012 0.00008 0.00022 0.00062 -0.00112 -0.00096 -0.00096 0.00004 0.00009 0.00006 0.00016 0.00021 0.00019 -0.00002 -0.00006 -0.00009 -0.00012 -0.00017 -0.00020 -0.00004 -0.00019 -0.00010 0.00009 -0.00006 0.00003 0.00012 0.00038 0.00019 0.00019 0.00045 0.00026 0.00014 0.00040 0.00021 -0.00030 -0.00027 -0.00026 -0.00021 -0.00018 -0.00017 -0.00023 -0.00020 -0.00020 0.00056 0.00059 0.00063 0.00059 0.00062 0.00066 0.00057 0.00060 0.00064 0.00106 0.00107 0.00111 0.00100 0.00101 0.00105 0.00091 0.00092 0.00095 0.00002 -0.00020 -0.00009 -0.00010 -0.00033 -0.00021 -0.00012 -0.00034 -0.00022 0.00009 0.00004 0.00003 0.00025 0.00019 0.00018 0.00007 0.00001 0.00000 -0.00061 -0.00059 -0.00062 -0.00065 -0.00063 -0.00066 -0.00044 -0.00041 -0.00044 0.00017 0.00059 0.00009 0.00051 0.00002 0.00044 0.00001 -0.00004 -0.00007 -0.00005 -0.00009 -0.00013 0.00002 -0.00003 -0.00007 -0.00008 0.00002 -0.00002 -0.00008 0.00003 -0.00002 -0.00003 0.00008 0.00003 -0.00005 0.00001 0.00002 -0.00005 0.00001 0.00002 -0.00007 0.00000 0.00001 0.00009 0.00003 0.00002 0.00006 0.00000 -0.00001 0.00007 0.00001 0.00000 0.00057 0.00076 0.00085 0.00057 0.00075 0.00085 0.00059 0.00077 0.00087 0.00106 0.00098 0.00103 0.00098 0.00090 0.00095 0.00087 0.00079 0.00084 2.64870 2.82091 2.36941 2.81026 2.81120 2.80426 2.96528 2.93069 2.93795 2.94262 2.96758 2.92333 2.95838 2.91350 2.09872 2.09251 2.91509 2.12381 2.08642 2.91493 2.09128 2.12370 2.91909 2.09230 2.09208 2.91956 2.09227 2.09227 2.09760 2.09097 2.91924 2.12175 2.09532 2.08872 2.08815 2.09130 2.09212 2.09191 2.08266 2.09067 2.09061 2.09203 2.08689 2.08753 2.08189 2.08460 2.08920 2.08920 2.89996 2.08929 2.08680 2.08968 2.08493 2.03456 1.93737 1.96882 1.94329 1.96384 1.95902 1.85250 1.91397 1.89276 1.87767 1.99771 1.86160 1.95559 1.89334 1.89575 1.85317 2.13682 1.86972 1.87818 1.85370 1.85254 1.85614 1.94033 1.93165 1.90158 1.90512 1.91184 1.87201 1.94155 1.88838 1.93863 1.92119 1.90060 1.87227 1.93551 1.89663 1.90703 1.91087 1.93301 1.87959 1.93107 1.90899 1.89678 1.93361 1.91178 1.88056 1.91736 1.90954 1.93022 1.90912 1.92975 1.86707 1.97302 1.94874 1.86982 1.90728 1.89759 1.86316 1.93710 1.95698 1.92173 1.88792 1.88125 1.87617 1.93508 1.92037 1.96345 1.87929 1.88517 1.87755 1.93258 1.93839 1.93902 1.88577 1.88254 1.88340 1.92594 1.91815 1.95656 1.89428 1.86644 1.90077 1.93989 1.93801 1.90803 1.89331 1.89834 1.88503 2.13324 1.94548 2.20269 1.93288 1.89528 1.93264 1.92174 1.89346 1.88740 1.94419 1.89446 1.80945 1.93676 1.95017 1.92437 -0.02504 3.05618 1.52401 -0.61344 -2.65939 -1.02468 1.09564 -3.13327 3.06365 -1.09922 0.95506 1.02953 -3.14132 -1.09068 -3.04464 -0.93230 1.11835 -1.19619 0.96292 2.99700 2.89533 -1.22874 0.80534 -0.82109 -2.96455 1.32883 1.34784 -0.79561 -2.78542 -2.88866 1.25106 -0.73874 -0.96564 1.14794 -3.04723 3.12395 -1.04566 1.04236 1.07814 -3.09147 -1.00345 0.94577 3.02279 -1.16732 -3.14106 -1.06405 1.02903 -1.08582 0.99119 3.08427 -3.07958 1.10844 -0.98805 1.08965 -1.00553 -3.10201 -0.97929 -3.07446 1.11224 -0.92173 1.22910 -3.08340 -3.01572 -0.86488 1.10580 1.24664 -2.88571 -0.91503 -2.96744 -0.87901 1.23742 -0.89125 1.19719 -2.96957 1.11587 -3.07888 -0.96245 -0.93907 -3.04844 1.15667 -3.09912 1.07470 -1.00338 1.14934 -0.96003 -3.03811 0.91419 -2.29069 3.13832 -0.06656 -1.11175 1.96655 0.98731 -1.11387 3.12289 -1.14842 3.03358 0.98715 3.08986 0.98868 -1.05775 -0.99341 -3.12814 1.10626 -3.08640 1.06205 -0.98673 1.14883 -0.98590 -3.03468 -0.94310 1.15290 -3.07804 1.14960 -3.03759 -0.98534 -3.06350 -0.96750 1.08475 0.94455 -1.15170 3.07977 3.06482 0.96857 -1.08315 -1.14614 3.04079 0.98908 -2.99295 -0.88082 1.18898 1.10849 -3.06257 -0.99277 -0.91897 1.19316 -3.02023 3.11552 -1.05476 1.10077 1.01913 3.13203 -0.99562 -1.04322 1.06968 -3.05798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.003653 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.250715e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 18 20 18 7 8 12 6 13 14 15 6 16 17 18 21 22 9 23 24 10 25 26 11 27 28 11 29 30 31 32 19 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 20 50 51 52 53 1.4016 1.4928 1.2539 1.4871 1.4876 1.4839 1.5692 1.5508 1.5547 1.5572 1.5703 1.5469 1.5655 1.5418 1.1106 1.1073 1.5426 1.1239 1.1041 1.5425 1.1067 1.1238 1.5447 1.1072 1.1071 1.545 1.1072 1.1072 1.11 1.1065 1.5447 1.1228 1.1088 1.1053 1.105 1.1067 1.1071 1.107 1.1021 1.1063 1.1063 1.1071 1.1043 1.1047 1.1017 1.1031 1.1056 1.1056 1.5346 1.1056 1.1043 1.1058 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 A102 A103 18 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 4 4 4 5 5 21 3 3 3 9 9 23 3 3 3 10 10 25 7 7 7 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 3 3 3 19 19 33 4 4 4 35 35 36 4 4 4 38 38 39 4 4 4 41 41 42 5 5 5 44 44 45 5 5 5 47 47 48 1 1 2 12 12 12 20 20 50 1 1 1 19 19 52 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 8 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 2 5 5 20 50 51 50 51 51 19 52 53 52 53 53 116.5764 111.0068 112.8065 111.345 112.5168 112.2529 106.1365 109.6558 108.4511 107.5829 114.4637 106.6554 112.0382 108.4771 108.6276 106.1851 122.4326 107.1303 107.6066 106.2168 106.142 106.3401 111.1702 110.674 108.9523 109.1551 109.5427 107.26 111.2411 108.1954 111.0746 110.0793 108.8943 107.2755 110.8981 108.6697 109.2607 109.481 110.7587 107.6921 110.6433 109.3747 108.6781 110.7929 109.5329 107.7468 109.8578 109.4063 110.5949 109.3823 110.5684 106.9752 113.0483 111.6477 107.133 109.2883 108.7192 106.75 110.989 112.1239 110.1086 108.169 107.7876 107.497 110.8735 110.0247 112.5004 107.6756 108.0126 107.5745 110.7288 111.0653 111.0959 108.0447 107.8602 107.9112 110.3429 109.9033 112.1026 108.5389 106.9391 108.9062 111.1474 111.0342 109.3204 108.4831 108.7679 108.0062 122.2271 111.4633 126.2064 110.7472 108.5921 110.7342 110.0983 108.4984 108.1344 111.3833 108.5482 103.6814 110.9788 111.7295 110.2536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 6 6 6 13 13 13 15 15 15 6 6 6 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 6 6 6 16 16 16 18 18 18 6 6 16 16 17 17 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 12 12 12 50 50 50 51 51 1 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 18 18 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 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 6 6 6 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 5 19 52 53 9 23 24 9 23 24 10 25 26 10 25 26 19 33 34 19 33 34 5 21 22 5 21 22 5 21 22 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 4 21 22 4 21 22 4 21 22 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 1 2 1 2 1 2 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 20 50 51 20 50 51 20 50 51 1 52 53 1 52 53 1 52 -1.4478 175.0705 87.3831 -35.0922 -152.3171 -58.7119 62.7701 -179.527 175.5252 -62.9929 54.7101 58.9885 -179.9809 -62.486 -174.4378 -53.4072 64.0878 -68.5346 55.1818 171.7214 165.885 -70.3986 46.141 -47.0522 -169.8783 76.1252 77.2151 -45.6111 -159.6076 -165.5163 71.6576 -42.3389 -55.3102 65.7872 -174.5784 179.0009 -59.9018 59.7326 61.7858 -177.1169 -57.4825 54.1569 173.1591 -66.9189 -180.0033 -61.0011 58.921 -62.2454 56.7569 176.6789 -176.5075 63.4473 -56.6743 62.3748 -57.6704 -177.7919 -56.1608 -176.206 63.6725 -52.8127 70.4342 -176.661 -172.7822 -49.5353 63.3695 71.4335 -165.3196 -52.4148 -170.0274 -50.3658 70.8977 -51.079 68.5827 -170.1539 63.9306 -176.4077 -55.1443 -53.7695 -174.6289 66.308 -177.5291 61.6114 -57.4517 65.8773 -54.9822 -174.0453 52.3696 -131.2808 179.8078 -3.8426 -63.6997 112.6499 56.568 -63.8178 178.9325 -65.7973 173.8169 56.5673 177.035 56.6492 -60.6004 -56.9137 -179.2307 63.3852 -176.8332 60.8497 -56.5344 65.8246 -56.4925 -173.8765 -54.0326 66.0558 -176.3598 65.8701 -174.0415 -56.4571 -175.5216 -55.4332 62.1512 54.1137 -65.9892 176.4567 175.5977 55.4948 -62.0594 -65.6732 174.2239 56.6698 -171.5161 -50.5106 68.0746 63.4793 -175.5152 -56.93 -52.6869 68.3186 -173.0962 178.4457 -60.4893 63.0103 58.3359 179.4009 -57.0995 -59.8224 61.2427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:13,14,15,16,17,11,9,10,19,7,8,12,20,6,18,4,5,3,2,1/E:(1,2,3)(4,5)(7,8)(10,11)/CRV:15.3,19.1/rA:53OO1NCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s3;s7;s8;s9s10;s3;s4;s4;s4;s5;s5;s1s2s5;s12;s1s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5670575 0.1518567 0.1311976 -9.92041 -9.91573 -9.91036 -9.90998 -9.90588 -9.89032 -9.88572 -9.88530 -9.88475 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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 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 52 H 1S 2S 53 H 1S 2S 1 0.7938 0.3111 0.8271 1.1879 -117.9855 -123.7673 -131.6593 -2.7194 -5.8871 -3.8825 6.4852 0.7034 -7.1886 -2.7194 -5.8871 -3.8825 10.1460 -24.8264 5.1624 16.0162 -9.9388 1.6809 11.3806 1.7318 5.0531 1.9328 -8503.8038 -2147.2469 -704.9251 -296.4010 161.3998 -320.5595 -1.1681 211.0736 6.8701 -1808.4702 -1587.8113 -494.4168 10.1359 76.7931 -124.9841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:13,14,15,16,17,11,9,10,19,7,8,12,20,6,18,4,5,3,2,1/E:(1,2,3)(4,5)(7,8)(10,11)/CRV:15.3,19.1/rA:53OO1NCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s3;s7;s8;s9s10;s3;s4;s4;s4;s5;s5;s1s2s5;s12;s1s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5656696 0.1297328 0.1166310 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= 261 261 261 261 261 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 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= 17391 NPrTT= 85597 LenC2= 14788 LenP2D= 45257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.11D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -871.061621463581 -871.260607976185 -0.198986512604 -871.486497429237 -0.225889453052 -870.226540551177 1.259956878060 -871.449143747724 -1.222603196547 -871.605165537306 -0.156021789583 -871.605593238918 -0.000427701612 -871.605922226405 -0.000328987487 -871.605949554531 -0.000027328126 -871.606140427704 -0.000190873174 -871.606140961698 -0.000000533993 -871.606140891909 0.000000069789 -871.606141145856 -0.000000253947 -871.606141182967 -0.000000037111 -871.606141183792 -0.000000000825 -871.606141183903 -0.000000000111 -871.606141183916 -0.000000000013 -871.606141184 17 8.677430924892e+02 -5.463096699054e+03 2.006292394928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284380. IVT= 234116 IEndB= 234116 NGot= 939524096 MDV= 308756665 LenX= 308756665 LenY= 308685468 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.12319801e-01 1.22384394e-01 3.25408929e-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 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 -0.007651519 -0.000731638 0.018965499 0.008103466 -0.010554417 -0.066756552 0.004172092 -0.010379340 -0.016044587 -0.000694111 0.003720580 0.003232981 0.002461624 -0.004993994 -0.008324620 0.003348278 0.002044383 0.012356713 -0.004775342 0.001082110 0.013683248 -0.002740234 0.002417895 0.012348257 -0.004021633 0.005040251 0.000213243 0.005294010 -0.003087530 0.002616982 0.004043711 0.004652161 0.000402451 0.003704969 0.006903612 0.013455878 0.002603524 -0.002260520 -0.002614478 -0.000855586 0.000460994 -0.005478650 0.000180838 -0.000500399 -0.001607774 -0.001243062 0.002521454 -0.009196880 0.000777535 -0.004687520 0.007288269 -0.016366552 0.008278051 0.050206875 0.002182725 0.003546978 0.000034320 0.000957716 -0.004571796 0.003686496 -0.001894373 0.000212502 -0.000443260 -0.002223614 0.000259416 -0.002786077 0.002240445 -0.003358113 -0.004765128 0.003968526 -0.000376304 -0.001567836 -0.001506405 0.001771201 -0.002025101 -0.000722165 -0.000087138 -0.005957449 -0.000069189 -0.001889147 -0.000421467 -0.000843925 0.001060728 -0.002072103 0.001842014 -0.001183582 -0.001151401 -0.001822818 -0.000496121 -0.000964114 -0.000707784 -0.001564826 -0.002259810 0.000690883 0.000944032 0.000455577 0.000068172 0.001299176 -0.003909575 0.000587799 0.003412905 0.000180590 -0.004575682 0.004194229 -0.000207421 -0.001196614 -0.001937356 -0.003521409 0.001793486 0.008137791 -0.001217349 -0.006071003 0.000939484 0.006125483 0.003769994 0.007033587 -0.001857644 -0.001560815 0.003237024 -0.000807676 0.001702700 0.006778927 -0.004246619 0.005612093 -0.004509280 0.003349916 -0.006632642 0.000630823 0.005712771 0.000356821 -0.004897990 -0.000858190 -0.005472245 0.002302505 0.003666980 -0.000014548 -0.005325686 -0.001562929 0.002419228 0.000356468 0.002173869 -0.000866913 -0.004880871 -0.004662137 -0.006222452 0.004333217 0.001371603 0.001868577 -0.002633291 -0.002498292 0.008142263 -0.012631084 0.000425445 0.001516158 0.001164725 0.000057173 0.006341582 -0.001199262 -0.002224086 0.066756552 0.008235754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -871.626685238020 -871.626755890597 -0.000070652577 -871.626676896997 0.000078993600 -871.626674433866 0.000002463131 -871.626678229521 -0.000003795655 -871.626678521691 -0.000000292170 -871.626678626657 -0.000000104966 -871.626678629050 -0.000000002393 -871.626678629267 -0.000000000216 -871.626678629280 -0.000000000014 -871.626678629 10 8.670017125869e+02 -5.365705528956e+03 1.958072742183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284380. IVT= 234116 IEndB= 234116 NGot= 939524096 MDV= 308756665 LenX= 308756665 LenY= 308685468 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.797223 -18.752359 -13.982815 -10.017637 -9.950703 -9.926367 -9.919180 -9.911975 -9.909588 -9.908747 -9.893733 -9.888663 -9.886946 -9.886943 -9.886353 -9.885656 -9.878081 -9.875316 -9.873568 -9.872245 -0.998368 -0.920833 -0.835794 -0.753903 -0.725903 -0.717987 -0.696124 -0.672930 -0.629235 -0.617009 -0.607729 -0.607615 -0.602514 -0.575934 -0.555265 -0.540791 -0.523151 -0.487836 -0.482427 -0.472591 -0.438308 -0.433030 -0.419391 -0.413294 -0.407392 -0.400304 -0.394539 -0.389460 -0.386959 -0.384790 -0.375444 -0.368695 -0.362549 -0.356635 -0.348837 -0.347777 -0.340573 -0.338218 -0.330657 -0.329786 -0.323889 -0.318823 -0.315159 -0.310334 -0.307950 -0.303957 -0.296908 -0.295512 -0.291344 -0.284269 -0.276419 -0.272567 -0.267923 -0.265020 -0.263344 -0.256400 -0.246726 -0.217514 -0.159807 -0.039574 0.046423 0.065853 0.080849 0.086234 0.089005 0.101896 0.104649 0.107866 0.108378 0.113574 0.114593 0.119240 0.125770 0.126912 0.128833 0.132622 0.136985 0.141721 0.143938 0.150043 0.153582 0.156072 0.160401 0.160865 0.163455 0.173913 0.176737 0.179550 0.182271 0.184621 0.185837 0.189429 0.192953 0.194271 0.199160 0.201098 0.205018 0.206042 0.208472 0.209873 0.214109 0.217483 0.223022 0.225774 0.234106 0.236823 0.242749 0.247119 0.250567 0.257976 0.259536 0.267630 0.269711 0.279057 0.285685 0.289565 0.292693 0.298468 0.299829 0.305449 0.312653 0.319395 0.323471 0.329301 0.340291 0.351550 0.352571 0.359339 0.362612 0.365755 0.372271 0.374012 0.376736 0.385175 0.396002 0.403221 0.411212 0.412470 0.426546 0.432248 0.434043 0.436372 0.443783 0.462638 0.468722 0.476234 0.483108 0.485424 0.495386 0.498225 0.509606 0.519792 0.526064 0.532366 0.551192 0.558498 0.561069 0.566877 0.581207 0.601789 0.621515 0.642685 0.690762 0.718412 0.739517 0.759671 0.769964 0.812493 0.814771 0.844427 0.848087 0.856119 0.865318 0.889636 0.890871 0.907952 0.914975 0.929371 0.945581 0.961910 0.964739 0.981418 0.983813 0.986280 1.009522 1.011161 1.016928 1.024704 1.034320 1.043454 1.055417 1.062010 1.079880 1.092553 1.105555 1.107681 1.113203 1.119319 1.132010 1.141241 1.145634 1.150289 1.164749 1.167940 1.181186 1.184574 1.201432 1.209376 1.216127 1.236419 1.242955 1.252651 1.285667 1.305307 1.328132 1.345741 1.353523 1.361198 1.397024 1.422159 1.442482 1.459298 1.484259 1.593485 1.761169 1.811136 22.441260 22.478925 22.525015 22.528005 22.590371 22.595069 22.599403 22.624968 22.644102 22.649249 22.658906 22.665383 22.673939 22.677818 22.681373 22.710045 22.724112 31.560840 41.544482 41.585255 29.115400 29.116525 22.049185 15.955915 15.958741 15.958930 15.958304 15.958423 15.958217 15.961464 15.956357 15.957279 15.958627 15.956226 15.957628 15.957683 15.956072 15.956442 15.956409 15.955983 2.478513 2.812721 1.688824 1.351612 1.386326 1.383289 1.512824 1.432931 1.574447 1.359566 1.355774 1.346236 1.369564 1.553479 1.410091 1.533627 1.369922 1.365810 1.395810 1.371665 1.113134 1.130506 1.116362 1.297428 1.395388 1.116953 1.098518 1.269491 1.273074 1.248052 1.142970 1.123758 1.117255 1.172137 1.295929 1.154727 1.173838 1.086681 1.148457 1.108324 1.323432 1.452172 1.259346 1.123766 1.228542 1.148218 1.191168 1.331868 1.258865 1.579550 1.133729 1.312180 1.407186 1.375806 1.456314 1.411254 2.273852 2.381716 1.656073 2.286013 1.995238 1.206732 1.190048 1.033658 1.140086 1.147008 1.073575 1.096796 1.217773 1.189814 1.196600 1.198918 1.118983 1.155723 1.220282 1.222566 1.000307 1.258570 1.173722 1.255457 1.375426 1.122813 1.081514 1.145815 0.929177 1.392099 1.228953 1.238034 1.418934 1.313181 1.341223 1.218279 1.352164 1.447387 1.274510 1.274776 1.254457 1.318842 1.266306 1.291583 1.256178 1.174157 1.305109 1.332304 1.695801 1.473392 1.678008 1.496523 1.595160 1.520267 1.547843 1.453706 1.597827 1.442242 1.491896 1.371780 1.322423 1.367441 1.734574 1.310426 1.495508 1.640393 1.586648 1.543026 1.419092 1.649152 1.552465 1.671198 1.732881 1.698555 1.605562 2.201403 1.661645 1.947843 1.137752 2.340773 2.445214 2.018932 2.442033 2.029886 2.394433 2.255189 1.625308 2.173572 2.065182 2.257272 2.366538 2.206788 2.274576 2.029496 2.247374 2.025968 2.036576 2.214524 2.099362 2.069035 2.304059 2.152532 2.125303 1.911543 1.950405 2.032398 2.229805 1.920416 1.941842 2.158500 2.530409 2.537342 2.600817 2.946259 2.859068 2.469363 2.704301 2.960233 2.856540 2.917042 2.616486 2.843966 3.001519 3.099756 2.970766 3.022111 2.992450 2.952497 3.040562 3.089620 2.934281 2.902528 2.877696 2.778319 2.710012 2.741802 2.689379 2.659282 2.680540 2.648152 2.668157 2.639882 2.649185 2.641199 2.670467 2.622336 2.658966 2.700292 2.703731 2.690393 2.764670 2.692682 2.710728 2.715348 2.814057 2.726069 2.734801 2.743743 3.012445 2.878019 2.810686 2.768309 2.828632 3.307349 2.907945 3.063665 3.232867 3.970825 5.143853 5.264855 57.403114 57.407538 57.412511 57.411966 57.412097 57.398379 57.398995 57.398742 57.395635 57.398674 57.397590 57.389110 57.385689 57.385372 57.379011 57.379654 57.390454 80.072336 105.846624 105.838534 8.670017125869D+02 PT6954.100S 2017-11-10T07:22:12.000+01:00 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 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 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|52 H 1S|2S|53 H 1S|2S 1.13231 0.85934 0.94234 0.89743 1.02607 1.23111 1.19225 0.20238 0.43627 0.35042 1.13242 0.85921 0.96949 0.84280 1.25374 1.06060 1.10584 0.39339 0.36739 0.22612 1.15954 0.83071 0.83926 0.79282 0.89110 0.90285 1.17516 0.05978 0.06874 0.36019 1.17437 0.81403 0.72753 0.46022 0.85704 0.85464 0.85651 -0.03726 0.01531 -0.03908 1.17433 0.81387 0.72760 0.50795 0.84206 0.87239 0.88078 0.01816 0.01129 -0.05774 1.17432 0.81408 0.72099 0.66896 0.92190 0.85644 0.87655 0.20855 0.04747 0.15609 1.17434 0.81417 0.73089 0.63616 0.92017 0.82401 0.88196 0.15115 0.05589 0.17106 1.17436 0.81420 0.73230 0.62416 0.79311 0.90212 0.92624 0.04702 0.14683 0.21390 1.17428 0.81423 0.72388 0.62102 0.86138 0.88482 0.91994 0.06652 0.13969 0.19710 1.17428 0.81422 0.72409 0.61910 0.89829 0.86151 0.90546 0.15285 0.06894 0.17567 1.17428 0.81428 0.72468 0.60513 0.87537 0.88672 0.90215 0.10740 0.13683 0.17259 1.17435 0.81418 0.73195 0.63550 0.85767 0.84844 0.91889 0.06713 0.11473 0.20708 1.17421 0.81413 0.72141 0.73266 0.89327 0.92680 0.90637 0.18095 0.20278 0.19777 1.17424 0.81421 0.72559 0.69942 0.89259 0.91266 0.91421 0.17296 0.20082 0.21982 1.17425 0.81420 0.72669 0.70156 0.91517 0.90292 0.89569 0.22563 0.20931 0.18454 1.17420 0.81423 0.72292 0.71311 0.89819 0.93469 0.89419 0.19487 0.23017 0.16416 1.17423 0.81421 0.72503 0.71190 0.92302 0.89236 0.90434 0.22254 0.18142 0.20184 1.17460 0.81367 0.80540 0.25701 0.87349 0.74691 0.83657 0.08556 0.15622 0.05665 1.17426 0.81408 0.72761 0.60578 0.87735 0.87710 0.91755 0.06790 0.12183 0.17751 1.17439 0.81409 0.74518 0.63505 0.70200 0.91158 0.98244 0.03530 0.13309 0.20034 0.51405 0.28868 0.50979 0.26537 0.51407 0.30465 0.51733 0.26987 0.51578 0.27474 0.51483 0.30829 0.51162 0.28289 0.51522 0.29127 0.51530 0.29166 0.51161 0.28395 0.51457 0.29287 0.51632 0.27028 0.51409 0.28512 0.51474 0.28094 0.52042 0.27042 0.51491 0.24477 0.51569 0.26965 0.51659 0.27236 0.51604 0.27276 0.51853 0.25975 0.51591 0.26956 0.51596 0.26521 0.51646 0.26789 0.51235 0.25633 0.51472 0.27357 0.51604 0.26707 0.51106 0.24321 0.51446 0.26430 0.51467 0.26671 0.51014 0.25690 0.51420 0.28519 0.50864 0.26255 0.51673 0.25831 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 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 -0.269926 -0.211004 -0.080156 0.316691 0.209313 -0.445335 -0.359805 -0.374232 -0.402845 -0.394417 -0.399441 -0.369934 -0.750352 -0.726511 -0.749971 -0.740728 -0.750897 0.193919 -0.360970 -0.333440 0.197268 0.224837 0.181285 0.212799 0.209479 0.176878 0.205488 0.193508 0.193044 0.204440 0.192557 0.213402 0.200787 0.204324 0.209153 0.240322 0.214660 0.211050 0.211196 0.221716 0.214527 0.218832 0.215651 0.231318 0.211702 0.216885 0.245734 0.221240 0.218619 0.232964 0.200609 0.228806 0.224964 0.00000 -9.92637 -9.91918 -9.91198 -9.90959 -9.90875 -9.89373 -9.88866 -9.88695 -9.88694 -9.88635 -9.88566 -9.87808 -9.87532 -9.87357 -9.87224 -0.99837 -0.92083 -0.83579 -0.75390 -0.72590 -0.71799 -0.69612 -0.67293 -0.62923 -0.61701 -0.60773 -0.60761 -0.60251 -0.57593 -0.55526 -0.54079 -0.52315 -0.48784 -0.48243 -0.47259 -0.43831 -0.43303 -0.41939 -0.41329 -0.40739 -0.40030 -0.39454 -0.38946 -0.38696 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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 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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 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 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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|52 H 1S|2S|53 H 1S|2S 1.13239 0.85927 0.94709 0.91097 1.01763 1.23179 1.16712 0.22254 0.44773 0.33766 1.13252 0.85915 0.97344 0.86066 1.26506 1.03417 1.08190 0.40065 0.38309 0.24929 1.15943 0.83083 0.83175 0.76855 0.90263 0.99375 1.10538 0.05935 0.16678 0.24978 1.17442 0.81404 0.72593 0.48353 0.85165 0.84462 0.85065 -0.03286 0.03319 -0.04552 1.17438 0.81387 0.72494 0.53903 0.82719 0.86406 0.87750 0.03652 0.01858 -0.04100 1.17435 0.81409 0.72170 0.67377 0.92263 0.84813 0.86952 0.20109 0.03387 0.15628 1.17434 0.81421 0.73077 0.63134 0.93117 0.86684 0.82997 0.15346 0.09898 0.12242 1.17436 0.81420 0.73179 0.62472 0.79874 0.89005 0.93298 0.04564 0.13238 0.22047 1.17429 0.81423 0.72377 0.62523 0.85725 0.87835 0.92411 0.06441 0.14192 0.19609 1.17429 0.81423 0.72383 0.62442 0.89559 0.87224 0.89114 0.14330 0.10232 0.15042 1.17430 0.81428 0.72432 0.61255 0.87428 0.89621 0.88317 0.12091 0.16429 0.13363 1.17434 0.81417 0.73007 0.63530 0.84485 0.84329 0.93668 0.03907 0.11166 0.21006 1.17425 0.81422 0.72132 0.73420 0.88158 0.91827 0.90691 0.16828 0.20430 0.21440 1.17427 0.81425 0.72433 0.70829 0.88312 0.90597 0.91051 0.17767 0.20826 0.22151 1.17429 0.81423 0.72548 0.70737 0.91445 0.90132 0.87734 0.23333 0.21683 0.16154 1.17424 0.81426 0.72347 0.71514 0.89802 0.93035 0.88121 0.20188 0.23411 0.15276 1.17428 0.81422 0.72513 0.71803 0.91336 0.87194 0.91078 0.21501 0.16533 0.21586 1.17470 0.81372 0.80572 0.28599 0.88430 0.71739 0.81221 0.06665 0.17636 0.05152 1.17426 0.81418 0.72658 0.61387 0.85947 0.87949 0.93651 0.05325 0.12236 0.20794 1.17443 0.81411 0.74537 0.63537 0.69253 0.90669 0.97719 0.03706 0.13340 0.19723 0.51321 0.29866 0.51216 0.26752 0.50976 0.32251 0.51916 0.26724 0.51758 0.27276 0.51019 0.32257 0.51214 0.28372 0.51388 0.29326 0.51393 0.29493 0.51217 0.28361 0.51305 0.29792 0.51565 0.27106 0.51022 0.30997 0.51610 0.28661 0.51355 0.25543 0.51241 0.26325 0.51094 0.28264 0.51154 0.28403 0.51118 0.28282 0.51536 0.24961 0.51125 0.27839 0.51155 0.27428 0.51139 0.27856 0.51017 0.26685 0.51145 0.28045 0.51235 0.26238 0.50998 0.25132 0.51080 0.26927 0.51046 0.27394 0.50992 0.27293 0.51390 0.24565 0.50979 0.26651 0.51585 0.26487 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 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 -0.274176 -0.239937 -0.068227 0.300365 0.164910 -0.415426 -0.353488 -0.365313 -0.399638 -0.391777 -0.397955 -0.339495 -0.737726 -0.728170 -0.726153 -0.725435 -0.723941 0.211440 -0.387916 -0.313374 0.188126 0.220325 0.167727 0.213604 0.209660 0.167238 0.204134 0.192862 0.191145 0.204228 0.189034 0.213291 0.179813 0.197284 0.231017 0.224341 0.206415 0.204422 0.206001 0.235037 0.210360 0.214166 0.210050 0.222984 0.208095 0.225279 0.238700 0.219931 0.215595 0.217148 0.240442 0.223696 0.219280 0.00000 2.47068288e-01 -7.79929105e-02 4.36580656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6280 -0.1982 1.1097 1.2904 -116.1364 -123.7166 -131.5659 -2.3719 -4.3968 -4.1477 7.6699 0.0897 -7.7596 -2.3719 -4.3968 -4.1477 2.6303 -31.4913 6.6387 8.2698 -19.1620 1.3249 11.0061 -4.4523 3.2657 -1.9592 -9960.3414 -1992.3605 -877.5262 -71.6204 334.8037 -101.3438 -21.7008 383.1602 -34.6353 -2040.2635 -1864.8362 -493.3015 -11.8749 138.9194 -49.4659 0 -871.6266786 8.412E-9 1.401E-5 5.7024047,0.0666715,-5.7690762,-1.7634283,-3.2688813,-3.0837285 C01 [X(C17H33N1O2)] 0.2470683 -0.0779929 0.4365807 @ 0.000005103 -0.000023413 0.000009948 -0.000013635 0.000018926 0.000044342 -0.000002618 -0.000001414 0.000023798 0.000006732 -0.000010548 0.000001723 0.000032706 0.000022741 0.000008634 -0.000030165 0.000056038 0.000037424 0.000002414 -0.000016071 -0.000001548 -0.000023124 0.000014195 -0.000015276 -0.000000846 0.000007673 0.000003645 -0.000002655 0.000012837 0.000013275 -0.000001243 -0.000018732 -0.000012568 0.000050492 -0.000013397 -0.000016699 0.000020842 -0.000013603 0.000012160 -0.000000853 -0.000005679 -0.000011159 0.000000797 0.000003689 -0.000017510 0.000003784 0.000001865 -0.000000082 0.000018018 -0.000010191 -0.000009649 -0.000032066 -0.000058800 -0.000033800 -0.000012874 0.000027196 0.000010675 0.000002409 0.000019900 0.000016727 0.000004815 0.000002448 -0.000022296 0.000005436 0.000000207 -0.000001737 -0.000005509 0.000001703 0.000001753 0.000006526 -0.000001449 -0.000003635 0.000007031 0.000002258 0.000006247 -0.000001013 -0.000005343 0.000012017 -0.000006438 0.000003716 -0.000004995 0.000011124 -0.000000529 -0.000005918 0.000002126 0.000010272 -0.000005973 -0.000000024 0.000000908 0.000001579 0.000002910 -0.000002286 -0.000003616 -0.000001181 0.000002923 -0.000001386 -0.000018052 0.000003648 0.000017572 0.000002605 -0.000005236 0.000006669 -0.000008790 0.000004732 -0.000008365 0.000003315 -0.000005214 -0.000002995 -0.000002280 0.000006649 -0.000010894 -0.000006770 -0.000000865 -0.000003645 -0.000005960 -0.000003224 -0.000011601 0.000003483 -0.000003087 0.000010804 -0.000004915 0.000010225 -0.000010555 -0.000005037 0.000002732 -0.000015015 0.000001079 0.000002439 -0.000002790 -0.000010963 -0.000011062 -0.000008596 0.000014320 -0.000013503 -0.000003925 0.000001732 -0.000001310 -0.000004670 -0.000000157 -0.000000877 0.000002012 -0.000003516 -0.000008989 0.000013649 0.000001715 -0.000004119 0.000007209 0.000014041 -0.000000572 -0.000008176 -0.000013866 -0.000016975 -0.000003870 0.000005984 0.000002591 -0.000008157 -0.000016994 0.000013976 0.000009238 250.18739999999985 AuxInfo=1/0/N:13,14,15,16,17,11,9,10,19,7,8,12,20,6,18,4,5,3,2,1/E:(1,2,3)(4,5)(7,8)(10,11)/CRV:15.3,19.1/rA:53OO1NCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s3;s7;s8;s9s10;s3;s4;s4;s4;s5;s5;s1s2s5;s12;s1s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000208371 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H33NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:13,14,15,16,17,11,9,10,19,7,8,12,20,6,18,4,5,3,2,1/E:(1,2,3)(4,5)(7,8)(10,11)/CRV:15.3,19.1/rA:53OO1NCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s3;s7;s8;s9s10;s3;s4;s4;s4;s5;s5;s1s2s5;s12;s1s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11252.inp" -scrdir="/scratch/" chk=000208371-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 000208371 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 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 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 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 0 0 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 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| 0.000393 0.000083 0.062014 0.023828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.396893e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.0044039104 266 612 266 79 79 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 C17H33NO2 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 0 250.18739999999985 AuxInfo=1/0/N:13,14,15,16,17,11,9,10,19,7,8,12,20,6,18,4,5,3,2,1/E:(1,2,3)(4,5)(7,8)(10,11)/CRV:15.3,19.1/rA:53OO1NCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s3;s3;s7;s8;s9s10;s3;s4;s4;s4;s5;s5;s1s2s5;s12;s1s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5656696 0.1297328 0.1166310 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= 17391 NPrTT= 85597 LenC2= 14788 LenP2D= 45257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.11D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -871.088171940236 -871.279340335083 -0.191168394847 -871.443120569728 -0.163780234645 -869.906090330866 1.537030238862 -871.448804138594 -1.542713807728 -871.624443709155 -0.175639570561 -871.625844289389 -0.001400580234 -871.626734292939 -0.000890003550 -871.626812618310 -0.000078325371 -871.626678104725 0.000134513586 -871.626675000687 0.000003104038 -871.626679305673 -0.000004304987 -871.626679367354 -0.000000061680 -871.626679477604 -0.000000110251 -871.626679483383 -0.000000005779 -871.626679483530 -0.000000000146 -871.626679483593 -0.000000000064 -871.626679484 17 8.670017810276e+02 -5.365705563608e+03 1.958072699186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284832. IVT= 234568 IEndB= 234568 NGot= 939524096 MDV= 308756213 LenX= 308756213 LenY= 308685016 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= 35511 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= 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640065549. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.88D+02 5.13D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 7.12D+01 2.97D+00. 159 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 6.17D-02 1.80D-02. 159 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.36D-05 2.06D-04. 62 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 8.16D-10 2.29D-06. 3 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.95D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 701 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.865 -1.993 188.050 4.132 3.144 170.625 311.551 4.238 288.341 -0.331 -0.283 318.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5210.500S 2017-11-10T07:44:07.000+01:00 -18.79722 -18.75236 -13.98280 -10.01764 -9.95070 -9.92637 -9.91918 -9.91196 -9.90959 -9.90875 -9.89374 -9.88868 -9.88694 -9.88694 -9.88635 -9.88566 -9.87809 -9.87532 -9.87357 -9.87225 -0.99837 -0.92083 -0.83579 -0.75391 -0.72590 -0.71799 -0.69613 -0.67293 -0.62924 -0.61701 -0.60773 -0.60761 -0.60251 -0.57593 -0.55526 -0.54079 -0.52315 -0.48784 -0.48243 -0.47259 -0.43831 -0.43302 -0.41939 -0.41330 -0.40739 -0.40031 -0.39454 -0.38947 -0.38696 -0.38479 -0.37545 -0.36870 -0.36255 -0.35664 -0.34884 -0.34778 -0.34058 -0.33822 -0.33066 -0.32979 -0.32389 -0.31882 -0.31516 -0.31034 -0.30795 -0.30396 -0.29691 -0.29551 -0.29134 -0.28427 -0.27642 -0.27257 -0.26792 -0.26502 -0.26334 -0.25640 -0.24673 -0.21752 -0.15981 -0.03957 0.04642 0.06585 0.08085 0.08624 0.08901 0.10190 0.10465 0.10786 0.10838 0.11357 0.11458 0.11924 0.12577 0.12691 0.12883 0.13262 0.13698 0.14171 0.14394 0.15004 0.15358 0.15607 0.16039 0.16087 0.16345 0.17391 0.17673 0.17954 0.18226 0.18461 0.18584 0.18943 0.19296 0.19427 0.19916 0.20110 0.20502 0.20605 0.20846 0.20987 0.21411 0.21748 0.22302 0.22576 0.23411 0.23682 0.24275 0.24712 0.25056 0.25797 0.25953 0.26763 0.26971 0.27905 0.28568 0.28956 0.29270 0.29847 0.29983 0.30544 0.31265 0.31940 0.32346 0.32930 0.34028 0.35154 0.35257 0.35933 0.36262 0.36575 0.37227 0.37401 0.37673 0.38517 0.39600 0.40321 0.41121 0.41246 0.42655 0.43224 0.43404 0.43637 0.44378 0.46264 0.46870 0.47622 0.48311 0.48542 0.49538 0.49819 0.50960 0.51980 0.52605 0.53236 0.55119 0.55849 0.56107 0.56688 0.58120 0.60177 0.62153 0.64270 0.69077 0.71841 0.73951 0.75965 0.76998 0.81252 0.81482 0.84444 0.84809 0.85612 0.86534 0.88963 0.89087 0.90794 0.91499 0.92937 0.94557 0.96191 0.96474 0.98141 0.98381 0.98628 1.00952 1.01116 1.01692 1.02471 1.03433 1.04344 1.05542 1.06200 1.07988 1.09255 1.10555 1.10768 1.11320 1.11933 1.13201 1.14124 1.14564 1.15029 1.16475 1.16794 1.18119 1.18457 1.20143 1.20937 1.21613 1.23642 1.24294 1.25265 1.28568 1.30530 1.32813 1.34574 1.35352 1.36120 1.39702 1.42215 1.44248 1.45930 1.48425 1.59349 1.76116 1.81114 22.44125 22.47893 22.52502 22.52800 22.59037 22.59507 22.59940 22.62497 22.64410 22.64925 22.65890 22.66538 22.67394 22.67782 22.68137 22.71004 22.72411 31.56086 41.54448 41.58525 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 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 -0.274137 -0.239871 -0.068029 0.300381 0.164712 -0.415407 -0.353472 -0.365170 -0.399682 -0.391851 -0.398002 -0.339789 -0.737645 -0.728162 -0.726255 -0.725667 -0.723813 0.211435 -0.387757 -0.313437 0.188152 0.220317 0.167699 0.213557 0.209646 0.167182 0.204148 0.192886 0.191137 0.204223 0.189046 0.213312 0.179852 0.197348 0.230995 0.224343 0.206425 0.204421 0.206005 0.235062 0.210383 0.214175 0.210063 0.223006 0.208164 0.225342 0.238683 0.219904 0.215566 0.217111 0.240423 0.223732 0.219308 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 O O N C C C C C C C C C C C C C C C C C -0.274137 -0.239871 -0.068029 0.300381 0.164712 -0.006937 0.027784 0.011658 -0.002647 0.003510 0.004356 0.037412 -0.075882 -0.082674 -0.091634 -0.069155 -0.049660 0.211435 0.069777 0.129602 0.00000 -2.08628427e-01 -6.77087976e-02 -4.57683806e-01 2.28864987e+02 -1.99324982e+00 1.88050317e+02 4.13238946e+00 3.14432708e+00 1.70624957e+02 -0.0005 0.0005 0.0006 4.4084 7.8480 14.2762 20.2297 25.8038 27.6031 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 19.9285 25.7836 27.5831 52.8809 54.8511 70.9484 95.1871 102.6581 115.9399 158.8362 167.9101 181.9837 206.8611 217.3701 221.2140 234.2001 237.9290 249.6041 270.8492 275.8633 282.4365 288.6043 302.2395 305.0311 329.9987 344.9852 358.8307 369.4599 387.2157 401.9303 410.1750 440.7142 448.4063 472.6592 499.0350 527.5315 566.1632 589.3131 719.7442 735.7156 747.4725 753.7690 778.2378 804.9013 827.4874 852.2959 856.0509 874.4667 878.7169 902.2779 911.8198 923.4860 926.0525 934.5128 938.5574 949.1239 959.3182 978.0683 993.9159 1007.6051 1022.8384 1032.2497 1041.7055 1054.1111 1061.5237 1077.3067 1091.8186 1106.6852 1123.0053 1136.0001 1137.6761 1151.3378 1152.9989 1158.4126 1197.8633 1202.5820 1226.8567 1229.3306 1251.6179 1254.2828 1261.3453 1266.6632 1280.6672 1287.4863 1294.3051 1306.6082 1331.3410 1331.6043 1342.5332 1345.9213 1346.3982 1352.1334 1368.5104 1370.5738 1375.1389 1377.6263 1380.1661 1396.4493 1396.7126 1402.5659 1448.8178 1451.9635 1453.8748 1457.5549 1460.2170 1460.8172 1461.5496 1467.1813 1467.6634 1469.5620 1470.8632 1471.9770 1475.1682 1477.4121 1481.9201 1487.0198 1489.7551 1496.8557 1499.7425 1619.9160 2815.1029 2820.1195 2837.6889 2963.3239 2965.1378 2967.9103 2971.0855 2976.8619 2979.8509 2986.2559 2986.7803 2993.5697 2993.8017 3006.6136 3016.3983 3019.2993 3032.1033 3033.5512 3044.2279 3047.0935 3054.6120 3055.8042 3060.7150 3062.7368 3067.8160 3069.0100 3074.1926 3078.9309 3085.3304 3096.4202 3096.9505 3098.7824 3105.3256 3.1007 3.7770 3.5492 4.6366 2.9460 3.4500 4.2755 2.1882 3.1983 3.2611 2.2054 2.4482 1.7166 1.7386 1.0524 1.9804 1.9267 1.4824 1.4802 1.7996 1.5094 1.6764 2.0430 1.7156 3.1165 3.3275 2.2911 2.3899 1.7968 2.7130 1.9247 2.7941 2.9650 2.9728 2.7019 3.0620 2.1659 3.1523 5.2019 4.0130 2.8278 3.3947 1.3171 1.4661 2.4744 1.8860 1.8609 1.9167 1.5042 2.6070 2.1330 1.7960 1.7073 1.8833 1.2332 2.0202 1.3088 1.7276 2.5625 1.3419 1.4241 1.4226 2.4720 2.3289 2.5636 2.3512 3.0120 1.9436 2.5073 1.8513 2.3878 1.6692 1.4145 2.1644 1.4683 2.3113 2.8955 1.6472 3.1812 3.4250 1.2636 1.1714 1.3389 1.2462 1.1346 1.3299 1.4694 1.3001 1.3930 1.3194 1.4541 1.4605 1.2010 1.3208 1.2152 1.2065 1.3237 1.3186 1.3097 1.2030 1.0720 1.0898 1.0978 1.0538 1.0795 1.0536 1.0878 1.0882 1.0559 1.0524 1.0534 1.0817 1.0510 1.0939 1.0572 1.0953 1.0641 1.0635 1.0566 9.4182 1.0713 1.0710 1.0694 1.0408 1.0537 1.0621 1.0365 1.0385 1.0349 1.0626 1.0606 1.0362 1.0864 1.0596 1.0593 1.0853 1.0986 1.0959 1.0897 1.1011 1.0993 1.1034 1.0993 1.0993 1.1028 1.0986 1.1002 1.0992 1.0999 1.1002 1.1080 1.0965 1.0979 0.0007 0.0015 0.0016 0.0076 0.0052 0.0102 0.0228 0.0136 0.0253 0.0485 0.0366 0.0478 0.0433 0.0484 0.0303 0.0640 0.0643 0.0544 0.0640 0.0807 0.0709 0.0823 0.1100 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