Gaussian 09 GINC-KIMIK2131 CBGUSER 000039553 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:11,12,10,19,20,15,14,7,6,17,18,16,13,9,8,5,4,3,2,1/E:(1,2)(4,5)(10,11)/CRV:6.2,7.2/rA:50NNCCCCCCCCCCCC2C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s1s3;s1s5;s3;s4;s4;s1;s13;s14;s2s15;s2;s2;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4218.inp" -scrdir="/scratch/" chk=000039553.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000039553 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 8 9 13 16 17 18 4 6 8 10 5 11 12 7 9 21 7 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 14 39 40 15 16 41 42 19 43 44 20 45 46 20 47 48 49 50 1.4694 1.4674 1.458 1.4554 1.4626 1.4626 1.5607 1.5543 1.5633 1.53 1.5505 1.5501 1.5405 1.5457 1.5468 1.0959 1.5395 1.096 1.0964 1.0961 1.0954 1.0983 1.0969 1.0963 1.0961 1.0959 1.0945 1.0949 1.0963 1.0958 1.093 1.0959 1.0963 1.0916 1.4658 1.0971 1.0971 1.2012 1.4621 1.0974 1.0968 1.5215 1.0945 1.0977 1.5216 1.0978 1.0939 1.5257 1.0964 1.0946 1.0947 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 16 16 17 4 4 4 6 6 8 3 3 3 5 5 11 4 4 4 7 7 9 3 3 3 7 7 22 5 5 5 6 6 24 1 1 1 3 3 26 1 1 1 5 5 28 3 3 3 30 30 31 4 4 4 33 33 34 4 4 4 36 36 37 1 1 1 14 14 39 2 2 2 15 15 41 2 2 2 19 19 43 2 2 2 20 20 45 17 17 17 20 20 47 18 18 18 19 19 49 1 1 1 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 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 13 13 17 18 18 6 8 10 8 10 10 5 11 12 11 12 12 7 9 21 9 21 21 7 22 23 22 23 23 6 24 25 24 25 25 3 26 27 26 27 27 5 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 20 47 48 47 48 48 19 49 50 49 50 50 114.1694 111.8786 111.839 112.4366 112.4466 105.0509 102.5975 110.2416 114.5306 108.5774 111.4236 109.2059 97.7098 113.6952 115.0746 110.8034 113.9686 105.7218 103.2265 111.4071 112.2391 109.443 111.014 109.3738 105.0352 112.3457 111.7604 111.4104 109.6722 106.6762 105.0013 110.5937 112.7549 109.8601 111.842 106.8294 113.3011 107.9029 110.9338 108.5821 109.8345 105.9764 112.3723 111.5994 109.5751 109.801 106.7167 106.4904 110.8223 111.9385 111.2556 107.0352 107.6724 107.91 110.4206 111.0677 113.7723 107.2919 107.0384 106.9419 110.8477 110.423 114.2592 107.5366 106.7043 106.7477 110.914 109.7143 111.0698 108.038 110.0543 106.9219 110.8717 111.4233 109.3059 109.6238 108.6307 106.8642 102.9194 112.192 111.7871 111.6016 109.6858 108.588 102.963 111.9631 112.9866 109.646 110.3701 108.7854 105.1536 110.8002 111.5336 109.7506 111.7526 107.8657 105.1684 111.4987 110.8727 111.7158 109.7411 107.8611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A103 A104 A105 A106 13 14 13 14 14 15 14 15 15 16 15 16 21 46 21 46 -1 -1 -2 -2 180.1942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1377 180.1398 179.9026 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 6 6 6 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 8 8 8 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 21 21 21 4 4 4 7 7 7 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 39 39 39 40 40 40 2 2 2 43 43 43 44 44 44 2 2 2 45 45 45 46 46 46 17 17 17 47 47 47 48 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 26 27 3 26 27 5 28 29 5 28 29 14 39 40 14 39 40 15 41 42 15 41 42 19 43 44 19 43 44 20 45 46 20 45 46 5 11 12 5 11 12 5 11 12 7 22 23 7 22 23 7 22 23 1 26 27 1 26 27 1 26 27 30 31 32 30 31 32 30 31 32 7 9 21 7 9 21 7 9 21 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 24 25 6 24 25 6 24 25 1 28 29 1 28 29 1 28 29 5 24 25 5 24 25 5 24 25 2 41 42 2 41 42 2 41 42 20 47 48 20 47 48 20 47 48 19 49 50 19 49 50 19 49 50 18 49 50 18 49 50 18 49 50 -43.0946 -163.3431 80.9819 -171.3817 68.3698 -47.3052 43.2386 -80.6069 161.6955 171.5457 47.7003 -69.9974 -170.4885 -51.2096 66.7854 59.9982 179.277 -62.7279 -179.989 57.6187 -60.2634 61.6803 -60.712 -178.5941 -164.8655 75.035 -47.2274 -42.2634 -162.3629 75.3747 164.7311 47.032 -76.2145 42.1355 -75.5636 161.1898 48.102 -68.6939 169.1622 -67.3872 175.8169 53.6731 168.9921 52.1962 -69.9476 -30.4727 -151.7438 88.3785 86.2141 -35.057 -154.9347 -153.4757 85.2531 -34.6245 58.7503 178.6118 -65.9234 -52.9143 66.9473 -177.5879 -174.5912 -54.7297 60.7351 -178.6833 -59.2717 61.5525 -62.7961 56.6154 177.4397 57.1434 176.5549 -62.6209 -48.3152 69.0346 -167.9239 70.7141 -171.9362 -48.8947 -170.1996 -52.8499 70.1916 169.0848 -72.0133 48.7109 60.2121 179.114 -60.1617 -63.7336 55.1683 175.8925 67.4561 -173.4758 -53.1396 179.1782 -61.7537 58.5825 -58.8885 60.1796 -179.4842 30.5774 -87.874 152.5884 -88.1459 153.4028 33.8652 151.0265 32.5751 -86.9625 -60.3296 64.5105 179.5433 53.1864 178.0266 -66.9406 175.0055 -60.1544 54.8785 0.1209 119.066 -122.4822 122.0031 -119.0518 -0.6 -120.1235 -1.1784 117.2734 -70.3801 53.127 169.4889 169.3181 -67.1747 49.1872 53.0062 176.5134 -67.1247 25.2183 -93.2965 146.5253 145.7239 27.2091 -92.9691 -93.8928 147.5924 27.4142 -24.8823 -146.1345 93.6672 94.4377 -26.8145 -147.0127 -145.7415 93.0062 -27.192 -0.2072 120.9029 -119.5144 119.011 -119.8789 -0.2962 -121.3709 -0.2608 119.3219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80710 LenC2= 14142 LenP2D= 44405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.87D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00103 0.00231 0.00252 0.00329 0.00428 0.00656 0.00721 0.00945 0.01069 0.01343 0.01429 0.02036 0.02144 0.02291 0.02597 0.02860 0.03178 0.03407 0.03533 0.03604 0.03662 0.04069 0.04156 0.04406 0.04539 0.04590 0.04615 0.04808 0.04904 0.04957 0.05148 0.05162 0.05189 0.05203 0.05292 0.05377 0.05405 0.05532 0.05540 0.05554 0.05561 0.05580 0.05610 0.05643 0.05740 0.06014 0.06166 0.06352 0.06912 0.07003 0.07074 0.07156 0.07392 0.07579 0.08198 0.08298 0.08439 0.08469 0.08570 0.08893 0.09055 0.09253 0.09447 0.09579 0.09655 0.10268 0.10341 0.10775 0.11242 0.11525 0.12033 0.13373 0.13805 0.14469 0.14767 0.15789 0.15973 0.15993 0.16002 0.16023 0.16029 0.16047 0.16106 0.16154 0.16363 0.17012 0.18775 0.20667 0.21532 0.22313 0.22910 0.24861 0.25370 0.25998 0.26524 0.26804 0.27408 0.27801 0.28014 0.28360 0.28595 0.29216 0.29479 0.30824 0.32298 0.33768 0.33876 0.33932 0.33964 0.33981 0.34024 0.34059 0.34072 0.34082 0.34088 0.34095 0.34100 0.34121 0.34131 0.34137 0.34138 0.34142 0.34155 0.34178 0.34196 0.34228 0.34258 0.34291 0.34295 0.34313 0.34359 0.34439 0.34496 0.34648 0.34668 0.35040 0.35239 0.36026 0.36530 0.37292 0.38103 0.41130 1.04823 RFO step: Lambda=-8.12242439D-09. 1 2 3 0.00217616 0.00000513 0.00000000 0.00000561 0.00000403 0.00000403 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.80138 2.80457 2.80103 2.79884 2.81023 2.80713 2.99484 2.96002 2.94325 2.91181 2.96489 2.93724 2.92609 2.94963 2.92034 2.09245 2.95765 2.08615 2.09119 2.08877 2.08495 2.09634 2.11749 2.11491 2.09122 2.09177 2.08724 2.09215 2.09201 2.08973 2.08458 2.09138 2.09221 2.08237 2.78724 2.09545 2.12351 2.33089 2.78673 2.12423 2.09414 2.93939 2.08822 2.11996 2.92234 2.12004 2.08484 2.96190 2.08450 2.08645 2.08617 2.08473 2.00069 1.95147 1.98172 1.97821 2.01046 1.83514 1.78706 1.90147 2.00986 1.89072 1.97002 1.89924 1.71722 1.95589 2.00792 1.92087 1.99916 1.86233 1.80366 1.93853 1.94565 1.91335 1.96493 1.89693 1.84544 1.92932 1.92333 1.94147 1.94794 1.87712 1.82812 1.93371 1.93336 1.94435 1.94328 1.88177 1.95536 1.87898 1.96390 1.89294 1.90993 1.85866 1.92232 1.95959 1.87821 1.92815 1.91219 1.86135 1.93021 1.94275 1.95275 1.87420 1.87604 1.88466 1.91590 1.93937 1.97147 1.87364 1.87892 1.88092 1.92790 1.92129 1.98780 1.87273 1.87706 1.87259 1.98315 1.88123 1.94739 1.90446 1.88806 1.85495 1.97600 1.94266 1.88434 1.89269 1.90631 1.85795 1.81655 1.92953 1.94495 1.97493 1.91795 1.88077 1.79248 1.94708 1.92864 1.92915 1.98249 1.88431 1.83009 1.93849 1.93448 1.92917 1.95487 1.87774 1.82307 1.95047 1.91628 1.96582 1.92300 1.88500 3.14422 3.14202 3.17333 3.11414 -0.84048 -2.92022 1.32030 -3.12785 1.07559 -0.96707 0.82926 -1.32734 2.91282 3.10190 0.94530 -1.09772 -2.97121 -0.85853 1.17174 1.01496 3.12764 -1.12528 -3.10139 1.04438 -0.98875 1.06710 -1.07032 -3.10345 -2.89475 1.26255 -0.82863 -0.68410 -2.80999 1.38202 2.95979 0.89331 -1.20314 0.76908 -1.29740 2.88934 0.81939 -1.20017 2.95158 -1.18029 3.08333 0.95190 2.96403 0.94447 -1.18697 -0.50993 -2.61299 1.59761 1.49760 -0.60546 -2.67804 -2.68124 1.49888 -0.57370 1.05712 3.12862 -1.13360 -0.87417 1.19734 -3.06488 -3.02197 -0.95046 1.07051 -3.07152 -0.98959 1.12085 -1.02786 1.05407 -3.11867 1.07161 -3.12965 -1.01921 -0.83424 1.21603 -2.94887 1.21238 -3.02053 -0.90225 -2.97282 -0.92255 1.19573 2.93223 -1.28113 0.83522 1.04036 3.11019 -1.05666 -1.13847 0.93136 3.04770 1.11649 -3.10169 -0.99793 3.08837 -1.12981 0.97395 -1.06462 1.00039 3.10414 0.53346 -1.56506 2.63052 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0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00004 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00009 0.00006 -0.00004 0.00035 -0.00019 0.00000 -0.00005 -0.00001 -0.00010 -0.00031 0.00022 -0.00002 0.00006 0.00002 0.00003 0.00011 0.00030 -0.00024 0.00021 -0.00031 -0.00006 -0.00021 0.00021 -0.00026 0.00005 0.00005 0.00015 -0.00019 -0.00018 -0.00014 -0.00015 0.00002 0.00003 0.00003 -0.00025 -0.00024 -0.00025 -0.00006 -0.00005 -0.00006 0.00022 0.00024 0.00022 0.00027 0.00024 0.00027 0.00002 0.00000 0.00002 -0.00051 -0.00043 -0.00039 -0.00116 -0.00108 -0.00104 0.00180 0.00175 0.00199 0.00237 0.00232 0.00257 0.00073 0.00073 0.00056 0.00031 0.00032 0.00014 0.00001 0.00005 0.00004 0.00001 0.00005 0.00004 0.00000 0.00004 0.00003 0.00005 0.00004 0.00004 0.00006 0.00005 0.00006 0.00006 0.00004 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00019 0.00019 0.00019 0.00017 0.00017 0.00017 0.00017 0.00017 0.00017 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00010 -0.00031 -0.00029 -0.00029 -0.00029 -0.00027 -0.00027 -0.00028 -0.00026 -0.00026 -0.00013 -0.00014 -0.00013 -0.00010 -0.00011 -0.00010 -0.00014 -0.00014 -0.00013 0.00009 0.00011 0.00010 0.00006 0.00008 0.00007 0.00008 0.00010 0.00009 0.00010 0.00010 0.00007 0.00009 0.00009 0.00006 0.00008 0.00008 0.00006 -0.00009 -0.00011 -0.00009 -0.00007 -0.00009 -0.00008 -0.00009 -0.00011 -0.00009 -0.00142 -0.00162 -0.00164 -0.00136 -0.00156 -0.00158 -0.00148 -0.00168 -0.00170 -0.00405 -0.00452 -0.00448 -0.00408 -0.00455 -0.00451 -0.00424 -0.00471 -0.00468 -0.00280 -0.00284 -0.00299 -0.00269 -0.00273 -0.00287 -0.00259 -0.00262 -0.00277 0.00418 0.00432 0.00457 0.00471 0.00485 0.00511 0.00457 0.00471 0.00496 2.80134 2.80452 2.80098 2.79876 2.81029 2.80705 2.99482 2.96002 2.94328 2.91182 2.96488 2.93725 2.92610 2.94962 2.92037 2.09245 2.95766 2.08615 2.09120 2.08878 2.08496 2.09635 2.11750 2.11492 2.09123 2.09177 2.08725 2.09215 2.09201 2.08973 2.08459 2.09138 2.09222 2.08237 2.78726 2.09546 2.12352 2.33090 2.78674 2.12425 2.09415 2.93968 2.08823 2.11995 2.92219 2.12005 2.08484 2.96169 2.08451 2.08644 2.08617 2.08475 2.00074 1.95158 1.98180 1.97820 2.01072 1.83548 1.78705 1.90149 2.00986 1.89072 1.97002 1.89923 1.71722 1.95588 2.00795 1.92084 1.99917 1.86233 1.80363 1.93857 1.94565 1.91335 1.96494 1.89691 1.84545 1.92933 1.92333 1.94147 1.94793 1.87711 1.82810 1.93370 1.93337 1.94435 1.94329 1.88178 1.95534 1.87899 1.96393 1.89293 1.90993 1.85865 1.92233 1.95960 1.87823 1.92813 1.91218 1.86135 1.93021 1.94275 1.95275 1.87420 1.87604 1.88466 1.91589 1.93937 1.97146 1.87365 1.87891 1.88092 1.92790 1.92130 1.98780 1.87273 1.87706 1.87259 1.98308 1.88127 1.94743 1.90446 1.88807 1.85494 1.97604 1.94266 1.88436 1.89260 1.90638 1.85791 1.81690 1.92934 1.94496 1.97489 1.91795 1.88067 1.79216 1.94730 1.92862 1.92922 1.98251 1.88434 1.83020 1.93880 1.93424 1.92938 1.95455 1.87767 1.82285 1.95067 1.91603 1.96587 1.92305 1.88515 3.14403 3.14184 3.17319 3.11398 -0.84046 -2.92019 1.32033 -3.12810 1.07535 -0.96732 0.82920 -1.32739 2.91276 3.10213 0.94554 -1.09750 -2.97094 -0.85829 1.17201 1.01498 3.12763 -1.12526 -3.10190 1.04395 -0.98914 1.06594 -1.07139 -3.10449 -2.89296 1.26429 -0.82663 -0.68173 -2.80767 1.38459 2.96052 0.89404 -1.20258 0.76940 -1.29708 2.88948 0.81941 -1.20012 2.95162 -1.18028 3.08338 0.95194 2.96403 0.94451 -1.18694 -0.50988 -2.61295 1.59765 1.49767 -0.60541 -2.67799 -2.68118 1.49893 -0.57365 1.05712 3.12863 -1.13361 -0.87416 1.19735 -3.06489 -3.02195 -0.95044 1.07050 -3.07133 -0.98940 1.12104 -1.02769 1.05424 -3.11850 1.07177 -3.12948 -1.01904 -0.83431 1.21596 -2.94894 1.21229 -3.02062 -0.90234 -2.97293 -0.92265 1.19563 2.93192 -1.28141 0.83493 1.04007 3.10992 -1.05693 -1.13875 0.93110 3.04744 1.11636 -3.10182 -0.99806 3.08827 -1.12991 0.97385 -1.06476 1.00025 3.10401 0.53355 -1.56495 2.63062 -1.53433 2.65035 0.56274 2.63508 0.53658 -1.55103 -1.07702 1.09777 -3.13980 0.90522 3.08001 -1.15756 3.05956 -1.04883 0.99678 -0.00953 2.08187 -2.09998 2.08560 -2.10619 -0.00485 -2.10098 -0.00958 2.09176 -1.37023 0.78917 2.80732 2.80620 -1.31758 0.70056 0.79620 2.95560 -1.30944 0.31798 -1.76660 2.43022 2.41344 0.32886 -1.75750 -1.76678 2.43183 0.34546 -0.54232 -2.67263 1.51916 1.53684 -0.59347 -2.68487 -2.62521 1.52766 -0.56373 0.13704 2.25733 -1.91964 2.22791 -1.93498 0.17124 -1.96176 0.15853 2.26475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.016588 0.002176 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.007327e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 8 9 13 16 17 18 4 6 8 10 5 11 12 7 9 21 7 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 14 39 40 15 16 41 42 19 43 44 20 45 46 20 47 48 49 50 1.4824 1.4841 1.4822 1.4811 1.4871 1.4855 1.5848 1.5664 1.5575 1.5409 1.569 1.5543 1.5484 1.5609 1.5454 1.1073 1.5651 1.1039 1.1066 1.1053 1.1033 1.1093 1.1205 1.1192 1.1066 1.1069 1.1045 1.1071 1.107 1.1058 1.1031 1.1067 1.1072 1.1019 1.4749 1.1089 1.1237 1.2335 1.4747 1.1241 1.1082 1.5555 1.105 1.1218 1.5464 1.1219 1.1032 1.5674 1.1031 1.1041 1.104 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 16 16 17 4 4 4 6 6 8 3 3 3 5 5 11 4 4 4 7 7 9 3 3 3 7 7 22 5 5 5 6 6 24 1 1 1 3 3 26 1 1 1 5 5 28 3 3 3 30 30 31 4 4 4 33 33 34 4 4 4 36 36 37 1 1 1 14 14 39 2 2 2 15 15 41 2 2 2 19 19 43 2 2 2 20 20 45 17 17 17 20 20 47 18 18 18 19 19 49 1 1 1 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 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 13 13 17 18 18 6 8 10 8 10 10 5 11 12 11 12 12 7 9 21 9 21 21 7 22 23 22 23 23 6 24 25 24 25 25 3 26 27 26 27 27 5 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 20 47 48 47 48 48 19 49 50 49 50 50 114.6312 111.8108 113.5441 113.3433 115.1908 105.146 102.391 108.9463 115.1567 108.3303 112.8741 108.8184 98.3894 112.0645 115.0455 110.0578 114.5434 106.7037 103.3422 111.0694 111.4775 109.6271 112.582 108.6862 105.7362 110.5419 110.1986 111.2379 111.6086 107.5513 104.7435 110.7933 110.7735 111.4033 111.3415 107.8173 112.0338 107.6574 112.5233 108.4573 109.4308 106.4936 110.1407 112.2765 107.6136 110.475 109.5606 106.6473 110.5931 111.3111 111.8845 107.3837 107.4889 107.9831 109.773 111.1175 112.9569 107.3516 107.654 107.7689 110.4608 110.0819 113.8925 107.2995 107.5478 107.2913 113.6263 107.7864 111.5773 109.1176 108.1779 106.2809 113.2167 111.3062 107.9647 108.443 109.2236 106.4529 104.0807 110.5539 111.4376 113.1554 109.8907 107.76 102.7014 111.5593 110.5031 110.5324 113.5885 107.963 104.8562 111.0675 110.8375 110.5335 112.0056 107.5864 104.4542 111.7535 109.795 112.6334 110.1799 108.0026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A103 A104 A105 13 14 13 14 15 14 15 16 15 21 46 21 -1 -1 -2 180.1505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0245 181.8182 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 6 6 6 8 8 8 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 8 8 8 3 3 3 11 11 11 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 11 11 11 4 4 4 9 9 9 21 21 21 4 4 4 7 7 7 21 21 21 3 3 3 22 22 22 23 23 23 1 1 1 39 39 39 40 40 40 2 2 2 43 43 43 44 44 44 2 2 2 45 45 45 46 46 46 17 17 17 47 47 47 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 3 26 27 3 26 27 5 28 29 5 28 29 14 39 40 14 39 40 15 41 42 15 41 42 19 43 44 19 43 44 20 45 46 20 45 46 5 11 12 5 11 12 5 11 12 7 22 23 7 22 23 7 22 23 1 26 27 1 26 27 1 26 27 30 31 32 30 31 32 30 31 32 7 9 21 7 9 21 7 9 21 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 24 25 6 24 25 6 24 25 1 28 29 1 28 29 1 28 29 5 24 25 5 24 25 5 24 25 2 41 42 2 41 42 2 41 42 20 47 48 20 47 48 20 47 48 19 49 50 19 49 50 19 49 50 18 49 50 18 49 50 18 49 -48.1557 -167.3162 75.6477 -179.2125 61.627 -55.4091 47.5132 -76.0512 166.8923 177.7259 54.1616 -62.8949 -170.2377 -49.1903 67.1355 58.1529 179.2003 -64.4739 -177.6964 59.8386 -56.6515 61.1405 -61.3246 -177.8146 -165.8572 72.3386 -47.4769 -39.1962 -161.0004 79.1842 169.5835 51.183 -68.9347 44.0652 -74.3353 165.547 46.9477 -68.7646 169.1132 -67.6256 176.6621 54.5398 169.8264 54.1142 -68.0081 -29.2168 -149.7132 91.5363 85.8063 -34.6902 -153.4407 -153.6238 85.8797 -32.8708 60.5683 179.2568 -64.9503 -50.0862 68.6024 -175.6047 -173.146 -54.4575 61.3355 -175.9851 -56.6993 64.2202 -58.8921 60.3938 -178.6868 61.3985 -179.3156 -58.3962 -47.7986 69.6734 -168.9581 69.4644 -173.0635 -51.695 -170.3302 -52.8582 68.5103 168.0043 -73.4031 47.8544 59.608 178.2006 -60.5419 -65.2294 53.3631 174.6206 63.9702 -177.7135 -57.1773 176.9505 -64.7332 55.803 -60.9983 57.318 177.8542 30.5651 -89.6716 150.7178 -87.9141 151.8492 32.2386 150.9744 30.7377 -88.873 -61.7143 62.8921 -179.9016 51.8602 176.4667 -66.327 175.2953 -60.0983 57.108 -0.5412 119.2884 -120.3145 119.5001 -120.6703 -0.2732 -120.3723 -0.5427 119.8544 -78.4269 45.309 160.9411 160.8616 -75.4025 40.2295 45.7042 169.4401 -74.9278 18.4508 -100.9596 139.4982 138.5137 19.1032 -100.4389 -100.9861 139.6035 20.0613 -30.9122 -152.9677 87.2125 88.2082 -33.8472 -153.667 -150.2656 87.679 -32.1408 7.6122 129.0879 -110.2491 127.3798 -111.1444 9.5185 -112.6622 8.8136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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6.583799 6.231574 3.689471 2.761968 8.542989 8.718172 8.362189 7.108041 8.183129 7.537289 7.392535 6.270330 5.806039 5.287131 4.489640 3.300060 3.829417 4.179090 3.834749 1.799776 0.000000 8.342699 3.009688 10.592750 10.136182 8.818528 10.520845 9.395386 9.755305 7.711961 12.057899 11.239592 10.149197 7.715284 6.439127 5.430127 4.395072 2.206750 3.265676 1.103068 2.210489 8.560885 10.462537 11.508206 9.920855 8.697001 10.288791 9.941333 7.529170 6.799703 12.451001 12.744265 12.255942 10.999757 12.168855 11.553008 11.191080 9.985108 9.514688 8.498643 7.714343 4.872601 4.596985 2.410556 3.045037 3.951190 4.054494 0.000000 8.513522 3.277965 10.649008 10.207439 8.753604 10.322907 9.088579 9.979690 7.838705 12.166976 11.174414 10.466231 8.095254 6.753958 5.674137 4.490934 2.204611 3.174060 1.104101 2.229919 8.442234 10.247514 11.229299 9.474053 8.296550 10.490491 10.347266 7.876136 6.804145 12.535984 12.762390 12.515630 10.915967 12.183983 11.331317 11.551930 10.299809 9.973470 8.867994 8.318620 4.549240 4.872121 2.855600 2.358178 3.337140 4.192146 1.780943 0.000000 7.185497 3.317628 9.027471 8.331749 6.904050 8.789430 7.428706 8.575276 6.196523 10.550870 9.163738 8.539531 7.085046 6.000390 5.230854 4.583952 3.308687 2.208076 2.237659 1.103953 6.404921 8.938880 9.644914 7.715097 6.824519 9.274018 8.904636 6.152132 5.222290 11.077612 11.040697 10.873269 8.776383 10.166752 9.387958 9.637525 8.228147 8.177416 8.037847 7.246348 4.728735 5.377233 4.271880 3.650646 2.425666 2.781277 2.919730 2.411029 0.000000 6.805090 2.842275 8.818147 8.145223 6.882784 8.868267 7.671393 8.144957 5.900871 10.281059 9.169653 8.071884 6.445128 5.421756 4.729926 4.252618 3.149201 2.182659 2.206051 1.103192 6.497855 9.005371 9.824345 8.151541 7.156729 8.854812 8.274452 5.592770 5.073840 10.815570 10.890606 10.437905 8.839803 10.076205 9.569043 9.124573 7.792627 7.521098 7.409989 6.360680 4.810753 4.888336 3.826741 3.967517 3.080318 2.428824 2.341145 3.007527 1.785647 0.000000 0.7441892 0.1318504 0.1228311 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= 254 254 254 254 254 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 16290 NPrTT= 80710 LenC2= 13964 LenP2D= 43650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.05D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 253 253 253 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -811.716893166433 -811.848554376943 -0.131661210510 -812.155286139562 -0.306731762619 -812.162531397688 -0.007245258126 -812.167388223767 -0.004856826078 -812.167533614464 -0.000145390698 -812.167546435509 -0.000012821044 -812.167708738071 -0.000162302562 -812.167705137968 0.000003600102 -812.167709900321 -0.000004762353 -812.167709885445 0.000000014876 -812.167709936084 -0.000000050639 -812.167709937475 -0.000000001391 -812.167709937583 -0.000000000108 -812.167709937542 0.000000000041 -812.167709938 15 8.089709312776e+02 -5.133452331533e+03 1.888566667384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754165. IVT= 225090 IEndB= 225090 NGot= 4160749568 MDV= 3584885064 LenX= 3584885064 LenY= 3584817023 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.49377881e-03 2.51775394e-01 9.94474772e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007967519 0.007431301 0.010460205 -0.001614187 -0.006126629 -0.004980764 -0.006499263 -0.008807134 0.005923696 0.001290686 0.004748406 -0.007167435 0.005356368 -0.003803111 0.002625443 0.001010959 -0.002417417 0.002930477 0.003316310 0.005341227 0.005242347 -0.004771113 0.005765111 0.006341341 -0.003500594 0.013709394 0.006250942 0.001299100 -0.002358701 -0.002221484 0.000249126 -0.003912240 0.002436978 0.000700267 -0.002085354 0.000564031 0.008501678 -0.001377328 0.011833174 -0.051279267 -0.012687126 -0.017767444 0.050762625 0.003590020 0.016196006 -0.006796171 -0.009007140 -0.011681364 0.007608710 -0.000268558 -0.007505878 -0.005153558 0.010807229 -0.008028904 0.017160165 0.007044073 -0.004039889 -0.004705799 0.016627128 -0.002966833 0.003634022 0.005291270 -0.004415420 0.001375634 -0.005844611 0.000361498 -0.007741979 -0.000053637 0.000724381 -0.000270822 0.006659366 0.001891636 0.005766742 -0.001768153 -0.000071027 -0.002238084 -0.004939330 0.004604533 -0.005666786 -0.002240847 -0.014292622 0.001925295 0.001728776 -0.014369187 0.007150772 -0.002064293 0.002501067 -0.000795487 -0.006052162 0.003515838 -0.003196008 0.005181830 0.002015734 -0.002997495 -0.002471328 -0.007285845 0.003255003 0.004885882 -0.003503854 -0.005576988 -0.001432293 -0.003257286 0.000224882 -0.000008175 0.007469547 -0.006822739 -0.000588653 -0.001867660 0.001284205 0.006281884 -0.002402903 0.005004796 -0.005266163 -0.001311187 -0.004290543 -0.006212483 0.002159573 0.000454640 -0.000724185 -0.016085146 0.000504152 0.000240689 0.015904610 0.004911503 -0.005232556 -0.001884406 0.002351459 -0.006882587 -0.001830108 0.002383753 -0.003107251 0.014531452 -0.003477500 -0.001775981 0.014031243 -0.006473437 -0.005427766 -0.000648113 0.003523395 -0.000426890 -0.003345701 0.005804702 0.002159876 0.002682821 -0.002131246 0.005563762 0.002879190 -0.002844362 0.002312858 -0.003147300 0.051279267 0.008584706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.182845175881 -812.182851180010 -0.000006004129 -812.182851170571 0.000000009440 -812.182851191815 -0.000000021244 -812.182851192272 -0.000000000457 -812.182851193388 -0.000000001115 -812.182851193412 -0.000000000024 -812.182851193 7 8.077228328292e+02 -5.076170921104e+03 1.860716877895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754165. IVT= 225090 IEndB= 225090 NGot= 4160749568 MDV= 3584885064 LenX= 3584885064 LenY= 3584817023 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.984647 -13.981707 -9.939003 -9.937752 -9.913799 -9.909466 -9.909082 -9.905036 -9.901635 -9.901004 -9.897570 -9.895923 -9.891084 -9.889164 -9.889004 -9.876416 -9.875164 -9.875005 -9.874854 -9.874114 -0.845098 -0.839868 -0.763194 -0.716606 -0.693257 -0.685271 -0.672300 -0.649233 -0.644309 -0.623264 -0.608321 -0.596493 -0.578128 -0.557524 -0.524494 -0.515780 -0.513038 -0.489060 -0.448475 -0.442246 -0.434693 -0.432506 -0.423257 -0.416743 -0.409280 -0.395818 -0.389716 -0.386596 -0.381657 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15937 0.83088 0.82800 0.74883 0.89241 0.89564 1.23002 0.05444 0.03596 0.38276 1.15948 0.83077 0.84008 0.75292 0.88800 0.90819 1.19502 0.05922 0.06517 0.37698 1.17440 0.81389 0.72134 0.52220 0.85661 0.85060 0.85139 -0.06069 -0.04265 -0.03009 1.17442 0.81396 0.72066 0.51107 0.85254 0.84759 0.85116 -0.03063 -0.03975 -0.06229 1.17436 0.81399 0.72083 0.61182 0.85638 0.89571 0.85303 0.03290 0.20653 0.03492 1.17432 0.81415 0.72246 0.64665 0.88906 0.89226 0.86542 0.19288 0.18441 0.13311 1.17431 0.81419 0.72305 0.63560 0.89923 0.88392 0.86545 0.16554 0.17218 0.12725 1.17435 0.81408 0.72767 0.66851 0.79635 0.90510 0.92217 0.05592 0.18765 0.24249 1.17433 0.81411 0.72802 0.66177 0.91991 0.78836 0.92161 0.17126 0.04151 0.22715 1.17423 0.81424 0.72141 0.73702 0.88231 0.91417 0.91689 0.17512 0.23988 0.24290 1.17425 0.81421 0.72231 0.72811 0.89612 0.88880 0.92054 0.19871 0.20199 0.25150 1.17424 0.81424 0.72160 0.72839 0.91943 0.91816 0.87298 0.24911 0.25050 0.15668 1.17429 0.81420 0.73411 0.63801 0.83866 0.89713 0.92371 0.05144 0.13667 0.20139 1.17449 0.81377 0.74726 0.33175 0.93137 0.80374 0.81132 0.04182 0.19968 0.18199 1.17449 0.81376 0.74786 0.32947 0.92621 0.80059 0.81904 0.03354 0.19916 0.18065 1.17429 0.81422 0.73455 0.63707 0.86706 0.88634 0.90491 0.10070 0.12755 0.18770 1.17437 0.81421 0.73327 0.62138 0.80318 0.90302 0.91315 0.07684 0.14248 0.19839 1.17436 0.81419 0.73332 0.62621 0.91239 0.78642 0.92352 0.14687 0.04438 0.18339 1.17432 0.81425 0.72591 0.61917 0.88359 0.85181 0.91539 0.14528 0.10422 0.20271 1.17431 0.81423 0.72621 0.62079 0.83256 0.90006 0.91999 0.07415 0.17229 0.21239 0.51779 0.26149 0.51504 0.26820 0.51703 0.26414 0.51754 0.26193 0.51458 0.26906 0.51665 0.26803 0.51409 0.29733 0.51457 0.29256 0.51555 0.25167 0.51041 0.27511 0.51239 0.25761 0.51115 0.27905 0.51087 0.27875 0.51203 0.27510 0.51460 0.24686 0.51083 0.27740 0.51024 0.27781 0.51585 0.25177 0.50945 0.25903 0.50613 0.27959 0.50549 0.28109 0.50960 0.25089 0.51724 0.25487 0.51249 0.31036 0.51180 0.31317 0.51617 0.24576 0.51630 0.25564 0.51546 0.27371 0.51474 0.28142 0.51542 0.25597 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.058310 -0.075840 0.342995 0.361268 -0.200477 -0.514737 -0.460745 -0.494299 -0.448029 -0.818176 -0.796538 -0.805318 -0.409618 -0.037198 -0.024772 -0.434403 -0.380272 -0.345048 -0.436641 -0.446982 0.220719 0.216762 0.218834 0.220529 0.216363 0.215317 0.188580 0.192880 0.232773 0.214478 0.230000 0.209798 0.210379 0.212868 0.238536 0.211771 0.211950 0.232373 0.231521 0.214282 0.213422 0.239512 0.227894 0.177146 0.175036 0.238074 0.228062 0.210828 0.203838 0.228614 0.00000 3.90360478e-02 2.68864002e-01 5.73412895e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0992 0.6834 0.1457 0.7058 -114.3757 -120.9665 -125.8591 3.0410 5.9225 0.1487 6.0247 -0.5661 -5.4587 3.0410 5.9225 0.1487 80.5895 -26.0079 -1.5949 11.0881 -3.4771 20.4552 7.6676 -5.1168 -0.6221 -5.7509 -9860.8581 -1481.9394 -768.4011 -50.8344 45.8444 -32.4916 32.0604 -20.3285 38.4039 -1918.5508 -1831.1981 -380.3565 -1.3131 -1.6852 -6.6601 0 -812.1828512 7.743E-9 6.299E-6 4.4792411,-0.4208636,-4.0583775,2.2609337,4.4032384,0.1105609 C01[X(C18H30N2)] 0.039036 0.268864 0.0573413 @ 0.000003401 0.000005800 -0.000008812 -0.000006622 0.000002059 0.000023304 0.000000241 0.000008752 -0.000004022 0.000000417 0.000003449 0.000006174 -0.000008045 0.000001159 -0.000004285 -0.000003780 0.000009546 -0.000003179 0.000000450 0.000007238 -0.000005002 0.000000634 -0.000001659 0.000006954 0.000003538 -0.000005199 0.000007058 -0.000004213 0.000001523 -0.000000774 0.000005516 0.000000230 -0.000007875 -0.000000452 -0.000002039 -0.000009830 -0.000007869 0.000001084 0.000011292 -0.000008226 -0.000003035 0.000002504 0.000002925 -0.000001429 0.000013234 0.000009236 0.000006330 -0.000014859 -0.000006655 -0.000008467 0.000003550 0.000003769 -0.000015642 0.000001588 -0.000015465 0.000009007 -0.000000320 0.000028734 -0.000012648 -0.000011490 0.000005115 0.000002360 -0.000007594 -0.000002126 0.000005505 0.000000460 -0.000003778 0.000010184 -0.000000370 -0.000001518 0.000010023 -0.000005048 0.000001239 0.000005587 -0.000001915 -0.000002798 0.000000038 0.000005763 -0.000001840 -0.000003781 -0.000000570 0.000004530 -0.000000735 -0.000002702 0.000004610 -0.000000852 0.000001005 -0.000001221 0.000005966 0.000003853 -0.000002458 0.000008104 -0.000002371 -0.000000139 0.000002372 -0.000000237 0.000004082 0.000003164 -0.000007950 0.000000834 0.000002798 -0.000006906 0.000003019 0.000003568 -0.000000860 0.000000458 -0.000001692 -0.000003764 0.000002339 -0.000001197 -0.000006054 -0.000000806 -0.000001526 0.000000026 -0.000002465 -0.000003801 0.000006648 -0.000000767 -0.000003294 0.000001312 -0.000004539 0.000001212 0.000010569 -0.000001156 -0.000006015 0.000007814 -0.000002281 -0.000008755 0.000002398 0.000004958 -0.000008332 0.000008314 -0.000006636 0.000003421 0.000000328 -0.000001106 -0.000007552 -0.000001469 0.000007048 -0.000011582 0.000001691 -0.000000860 -0.000004648 0.000000004 0.000001690 -0.000002548 -0.000003221 -0.000000961 -0.000004050 -0.000004364 244.2059999999999 AuxInfo=1/0/N:11,12,10,19,20,15,14,7,6,17,18,16,13,9,8,5,4,3,2,1/E:(1,2)(4,5)(10,11)/CRV:6.2,7.2/rA:50NNCCCCCCCCCCCC2C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s1s3;s1s5;s3;s4;s4;s1;s13;s14;s2s15;s2;s2;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000039553 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:11,12,10,19,20,15,14,7,6,17,18,16,13,9,8,5,4,3,2,1/E:(1,2)(4,5)(10,11)/CRV:6.2,7.2/rA:50NNCCCCCCCCCCCC2C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s1s3;s1s5;s3;s4;s4;s1;s13;s14;s2s15;s2;s2;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6262.inp" -scrdir="/scratch/" chk=000039553-Freq.chk nprocshared=8 mem=31GB #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 000039553 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000547 0.000107 0.071759 0.024482 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.770628e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1595.5483368145 260 600 260 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:11,12,10,19,20,15,14,7,6,17,18,16,13,9,8,5,4,3,2,1/E:(1,2)(4,5)(10,11)/CRV:6.2,7.2/rA:50NNCCCCCCCCCCCC2C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s1s3;s1s5;s3;s4;s4;s1;s13;s14;s2s15;s2;s2;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.631703 0.000000 2.521066 8.008042 0.000000 3.003041 7.848937 1.584804 0.000000 2.483994 6.537005 2.387210 1.568954 0.000000 2.875714 7.859646 1.566376 2.455706 2.475757 0.000000 2.869256 6.920625 2.496580 2.455243 1.560876 1.565123 0.000000 1.482427 7.079737 1.557502 2.557393 2.866738 2.532558 3.206761 0.000000 1.484115 5.296473 2.918291 2.567704 1.545377 3.223532 2.538697 2.496815 0.000000 3.848492 9.450925 1.540861 2.638558 3.835440 2.589234 3.850209 2.519590 4.400130 0.000000 4.463342 9.080210 2.603497 1.554323 2.559355 3.015488 2.990857 3.954012 3.931189 3.104541 0.000000 3.560931 8.078179 2.643276 1.548422 2.622498 3.893782 3.889090 3.046439 3.044806 3.290999 2.489385 0.000000 1.482240 4.956924 3.847384 4.353062 3.833375 4.269731 4.274560 2.455079 2.481347 4.972003 5.868668 4.572038 0.000000 2.474838 3.567583 4.991354 5.321338 4.412261 5.086935 4.736313 3.777847 2.974139 6.260594 6.767670 5.630381 1.474941 0.000000 3.577347 2.467845 6.067851 6.287711 5.182504 5.984527 5.424232 4.956456 3.800017 7.400641 7.663452 6.633960 2.708106 1.233453 0.000000 4.968329 1.481081 7.407214 7.535838 6.286357 7.169804 6.441682 6.385628 5.004082 8.785940 8.828587 7.916846 4.182692 2.707886 1.474672 0.000000 7.070503 1.487108 9.421656 9.245182 7.873391 9.168542 8.165179 8.529836 6.714737 10.879752 10.413441 9.509235 6.400256 4.973498 3.798710 2.480030 0.000000 5.367365 1.485469 7.504981 7.111822 5.702092 7.298754 6.146830 6.821810 4.679522 9.012620 8.192750 7.393343 5.065690 3.857806 3.024285 2.504615 2.360608 0.000000 7.736409 2.399264 9.948075 9.526637 8.134098 9.747706 8.582860 9.186633 7.099415 11.443229 10.585774 9.689368 7.221922 5.901719 4.852370 3.757473 1.555461 2.461325 0.000000 6.740785 2.368174 8.784280 8.206258 6.823862 8.643390 7.400904 8.154191 5.895355 10.290080 9.197327 8.338330 6.435927 5.279797 4.444562 3.752397 2.475132 1.546437 1.567370 0.000000 3.430522 6.575352 3.399356 2.227066 1.107275 3.424579 2.233777 3.924292 2.170415 4.749152 2.759661 2.972184 4.640703 5.014899 5.616165 6.557980 7.831547 5.538413 7.883749 6.469885 0.000000 2.815403 7.654230 2.210368 3.389631 3.232212 1.103939 2.218121 2.590783 3.562388 3.064221 4.107621 4.702235 3.986099 4.736648 5.611396 6.783398 8.931177 7.272196 9.672310 8.709297 4.230628 0.000000 3.972587 8.884481 2.207962 2.966163 3.244046 1.106611 2.224826 3.457833 4.239127 2.665831 2.969381 4.431045 5.359308 6.183398 7.055917 8.199858 10.158505 8.263120 10.705540 9.576444 4.028090 1.783272 0.000000 3.963588 7.608357 3.252394 2.956513 2.209758 2.221262 1.105331 4.219340 3.457085 4.403281 2.920655 4.415862 5.364282 5.745705 6.332674 7.226995 8.765363 6.691532 9.067300 7.838797 2.440092 2.967719 2.376036 0.000000 2.810582 6.136316 3.257650 3.390818 2.207989 2.218956 1.103310 3.548115 2.598071 4.655782 4.080043 4.698810 3.999241 4.156065 4.676483 5.574791 7.316014 5.432128 7.830909 6.764381 2.778475 2.366545 2.967137 1.784756 0.000000 2.103771 7.480143 2.179556 3.518619 3.812925 2.818308 3.800084 1.109335 3.414842 2.690319 4.769178 4.077002 2.691420 3.998483 5.171648 6.594738 8.894269 7.389373 9.704658 8.798309 4.905195 2.473772 3.636669 4.803672 3.996352 0.000000 2.173885 7.408570 2.200581 2.828307 3.420340 3.511558 4.111058 1.120529 2.932744 2.767140 4.244016 2.710297 2.722331 4.151236 5.364284 6.823100 8.888957 7.194975 9.481690 8.428459 4.349550 3.681311 4.341045 5.073050 4.527236 1.786625 0.000000 2.171265 5.366942 3.469845 2.845753 2.202427 4.127196 3.520651 2.932116 1.119162 4.798132 4.226328 2.715578 2.742872 3.283644 4.095644 5.284768 6.805559 4.762586 7.054746 5.795856 2.520811 4.538190 5.095175 4.344256 3.689898 3.932839 2.941798 0.000000 2.102655 4.368016 3.859468 3.526206 2.181270 3.812931 2.823498 3.411009 1.106625 5.380539 4.731900 4.072898 2.732424 2.631505 3.135183 4.147324 5.733822 3.663528 6.114085 4.937088 2.481003 4.007825 4.817727 3.636999 2.482016 4.173501 3.932752 1.785147 0.000000 4.114105 9.711594 2.190738 3.588473 4.563361 2.838677 4.313385 2.775258 4.958925 1.106916 4.100820 4.297618 5.084101 6.369801 7.510604 8.894934 11.119369 9.403766 11.815515 10.763062 5.561441 2.926572 2.865425 4.918608 4.951925 2.479009 3.147315 5.461325 5.859647 0.000000 4.697604 10.198012 2.198016 2.887741 4.159820 2.860531 4.046189 3.498924 5.036409 1.104520 2.755133 3.655729 5.936947 7.153845 8.246470 9.584562 11.601759 9.640593 12.092376 10.877524 4.926848 3.519456 2.519511 4.327801 4.976731 3.724146 3.781838 5.460287 5.979307 1.782074 0.000000 4.188498 9.736909 2.207189 2.955262 4.313495 3.559296 4.659215 2.770025 4.706103 1.107118 3.514267 3.050151 5.128310 6.515695 7.705012 9.135945 11.200627 9.342593 11.726792 10.559015 5.162259 4.020643 3.738521 5.257136 5.463602 3.017630 2.550785 4.857603 5.768347 1.785369 1.789062 0.000000 5.022860 9.077795 3.550665 2.192186 2.790984 3.882484 3.450948 4.742653 4.183044 4.175692 1.107045 2.761422 6.380175 7.139375 7.933708 9.001615 10.357889 8.057250 10.367531 8.909288 2.534618 4.973778 3.889464 3.201793 4.466590 5.657318 4.960786 4.335357 4.858215 5.191930 3.836409 4.478157 0.000000 5.126343 10.002147 2.974632 2.208467 3.532652 3.656236 3.967477 4.338388 4.760182 2.920249 1.105839 2.680887 6.468406 7.512399 8.488712 9.721511 11.370090 9.168169 11.556985 10.166137 3.789780 4.693702 3.455711 3.932885 5.061233 5.067388 4.444129 4.934141 5.660415 3.956082 2.363513 3.118317 1.782873 0.000000 4.725206 9.302610 2.800489 2.229418 2.845227 2.639727 2.670130 4.275328 4.312485 3.273887 1.103116 3.483390 6.195914 7.011044 7.852551 8.960698 10.584605 8.405538 10.816517 9.473380 3.097590 3.721679 2.280130 2.323376 3.752851 4.930911 4.795929 4.841361 4.977958 4.084281 2.755469 3.962180 1.784128 1.784459 0.000000 4.314358 9.097845 2.936366 2.195560 3.572130 4.335920 4.641086 3.460117 4.048195 3.027105 2.732900 1.106709 5.274887 6.470490 7.542253 8.876934 10.545170 8.468934 10.756713 9.420251 3.971811 5.136844 4.696035 5.110825 5.527354 4.333685 2.957613 3.741744 5.113160 4.057483 3.293055 2.502184 3.144173 2.455265 3.735775 0.000000 4.305112 8.180244 3.589384 2.191045 2.917050 4.635571 4.318205 4.044247 3.445009 4.287006 2.695914 1.107152 5.277617 6.156787 7.039257 8.212068 9.556485 7.350626 9.557440 8.124514 2.839515 5.521017 5.116094 4.665817 5.119287 5.112648 3.737805 2.955378 4.315133 5.331149 4.486094 4.070006 2.502174 2.952724 3.750426 1.783062 0.000000 3.105812 7.426742 2.934960 2.234734 2.905051 4.243035 4.236051 2.735049 2.726514 3.685529 3.491415 1.101941 3.821735 4.909438 5.940024 7.257315 8.883924 6.890197 9.123861 7.847320 3.352942 4.852838 4.972492 4.955851 4.847041 3.763497 2.150767 2.143437 3.752780 4.537047 4.306331 3.336994 3.774234 3.734051 4.399277 1.781701 1.779133 0.000000 2.104936 5.659608 4.072844 4.917472 4.588711 4.458655 4.788393 2.595148 3.415448 4.955905 6.394226 5.203624 1.108864 2.115731 3.250766 4.672698 7.036132 5.942910 8.007784 7.353445 5.507741 3.954059 5.484096 5.891071 4.504282 2.354688 2.892671 3.758616 3.713808 4.831364 5.982747 5.120818 7.043179 6.897124 6.641641 5.746770 6.038914 4.485384 0.000000 2.164452 5.199768 4.227502 4.526558 4.206545 4.967346 4.967271 2.802289 2.812393 5.230564 6.080327 4.354792 1.123715 2.114784 3.227720 4.647690 6.661108 5.331220 7.363285 6.541380 4.911976 4.840242 6.033167 6.030783 4.845381 3.189494 2.603003 2.608578 3.207242 5.454455 6.222095 5.152353 6.520968 6.580627 6.585814 5.002008 5.004443 3.416633 1.786327 0.000000 5.218662 2.160340 7.516917 7.706621 6.373020 7.044303 6.273054 6.639322 5.270312 8.911867 8.894780 8.289218 4.655058 3.233020 2.118277 1.124096 2.769202 2.812839 4.053779 4.093739 6.641459 6.597225 8.005155 6.967354 5.294653 6.788448 7.234413 5.748075 4.339061 8.970355 9.642135 9.387486 9.084262 9.836878 8.890064 9.260535 8.598995 7.744740 5.069972 5.316310 0.000000 5.670310 2.105729 8.153903 8.395451 7.232075 7.973089 7.378596 7.007432 5.883975 9.456254 9.745717 8.712106 4.673485 3.251869 2.116325 1.108171 2.685401 3.431863 4.137458 4.460673 7.569634 7.495231 9.012602 8.210876 6.514353 7.097972 7.381959 6.109368 5.118182 9.482580 10.315833 9.759506 9.970975 10.594500 9.893497 9.622754 9.062746 7.975364 4.979266 5.061589 1.788089 0.000000 7.631443 2.141610 10.067841 9.976133 8.674211 9.889140 8.991921 9.051620 7.414965 11.477002 11.220552 10.163857 6.779149 5.354309 4.176676 2.850816 1.105038 3.324787 2.234359 3.369653 8.704537 9.585079 10.909465 9.661427 8.143991 9.342553 9.346019 7.448581 6.501506 11.662930 12.262407 11.744820 11.212691 12.138668 11.425868 11.163335 10.260281 9.454894 7.313658 6.966046 3.288605 2.608196 0.000000 7.319107 2.165522 9.601997 9.502263 8.066718 9.168144 8.150558 8.791259 7.018042 11.069551 10.602667 9.935083 6.754722 5.300073 4.094657 2.681471 1.121836 2.794066 2.205753 3.080270 8.043764 8.868348 10.105411 8.684665 7.214438 9.090099 9.275354 7.273449 5.981590 11.252831 11.749452 11.491370 10.575868 11.598031 10.658238 10.979513 10.018423 9.385646 7.320921 7.179446 2.495475 2.917901 1.798860 0.000000 5.442862 2.165639 7.439799 7.100668 5.595718 7.003544 5.779533 6.904948 4.774057 8.968696 8.066451 7.604970 5.340891 4.141241 3.315099 2.742834 2.750893 1.121877 2.956669 2.206144 5.424296 6.945576 7.897846 6.216688 4.961311 7.425488 7.434856 5.089504 3.677964 9.321251 9.523743 9.424078 7.946064 9.096875 8.135212 8.689126 7.588694 7.227526 6.158746 5.805213 2.583281 3.748350 3.810668 2.724230 0.000000 4.514755 2.138180 6.591615 6.121203 4.773393 6.529727 5.403755 5.924413 3.705152 8.087378 7.240767 6.318690 4.310064 3.310492 2.801810 2.851299 3.333279 1.103250 3.413382 2.230264 4.618251 6.597749 7.513386 6.003882 4.822293 6.583798 6.231574 3.689471 2.761968 8.542989 8.718172 8.362190 7.108041 8.183129 7.537289 7.392536 6.270331 5.806039 5.287131 4.489639 3.300060 3.829416 4.179090 3.834750 1.799777 0.000000 8.342699 3.009687 10.592750 10.136182 8.818529 10.520845 9.395385 9.755305 7.711961 12.057900 11.239592 10.149197 7.715283 6.439127 5.430127 4.395072 2.206750 3.265676 1.103068 2.210489 8.560884 10.462537 11.508206 9.920855 8.697001 10.288791 9.941333 7.529170 6.799703 12.451001 12.744265 12.255942 10.999757 12.168855 11.553008 11.191080 9.985109 9.514688 8.498643 7.714343 4.872601 4.596984 2.410556 3.045037 3.951190 4.054494 0.000000 8.513522 3.277964 10.649008 10.207439 8.753604 10.322906 9.088578 9.979690 7.838705 12.166977 11.174414 10.466231 8.095254 6.753958 5.674136 4.490934 2.204611 3.174060 1.104101 2.229919 8.442234 10.247514 11.229300 9.474053 8.296550 10.490490 10.347267 7.876136 6.804145 12.535984 12.762390 12.515630 10.915968 12.183984 11.331317 11.551931 10.299809 9.973470 8.867993 8.318620 4.549241 4.872120 2.855600 2.358178 3.337139 4.192146 1.780943 0.000000 7.185496 3.317628 9.027471 8.331749 6.904050 8.789430 7.428705 8.575276 6.196523 10.550871 9.163738 8.539531 7.085046 6.000390 5.230853 4.583952 3.308686 2.208076 2.237658 1.103952 6.404920 8.938880 9.644915 7.715097 6.824519 9.274018 8.904636 6.152132 5.222290 11.077613 11.040697 10.873269 8.776383 10.166752 9.387958 9.637525 8.228147 8.177416 8.037847 7.246348 4.728735 5.377232 4.271880 3.650646 2.425666 2.781277 2.919729 2.411030 0.000000 6.805089 2.842274 8.818147 8.145223 6.882785 8.868267 7.671393 8.144957 5.900871 10.281060 9.169654 8.071884 6.445127 5.421756 4.729925 4.252617 3.149200 2.182659 2.206051 1.103192 6.497854 9.005371 9.824346 8.151541 7.156729 8.854811 8.274452 5.592770 5.073840 10.815570 10.890606 10.437905 8.839804 10.076205 9.569043 9.124573 7.792628 7.521099 7.409989 6.360680 4.810752 4.888335 3.826741 3.967517 3.080318 2.428824 2.341144 3.007527 1.785646 0.000000 C18H30N2 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 0 244.2059999999999 AuxInfo=1/0/N:11,12,10,19,20,15,14,7,6,17,18,16,13,9,8,5,4,3,2,1/E:(1,2)(4,5)(10,11)/CRV:6.2,7.2/rA:50NNCCCCCCCCCCCC2C2CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s1s3;s1s5;s3;s4;s4;s1;s13;s14;s2s15;s2;s2;s17;s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7441892 0.1318504 0.1228311 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= 16290 NPrTT= 80710 LenC2= 13964 LenP2D= 43650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.05D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 253 253 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -811.765534517844 -811.883931798326 -0.118397280482 -812.170799702670 -0.286867904344 -812.177139844594 -0.006340141924 -812.182303399854 -0.005163555260 -812.182518906700 -0.000215506846 -812.182589768960 -0.000070862260 -812.182600430843 -0.000010661884 -812.182673626328 -0.000073195484 -812.182674409905 -0.000000783577 -812.182674386841 0.000000023064 -812.182674442803 -0.000000055962 -812.182674444298 -0.000000001495 -812.182674445290 -0.000000000992 -812.182674445315 -0.000000000025 -812.182674445289 0.000000000026 -812.182674445 16 8.077236071229e+02 -5.076172012708e+03 1.860717394325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754605. IVT= 225530 IEndB= 225530 NGot= 4160749568 MDV= 3584884624 LenX= 3584884624 LenY= 3584816583 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= 33930 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584543552. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 2.48D+02 7.03D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.17D+02 3.54D+00. 150 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 4.50D-01 4.67D-02. 150 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 5.92D-05 6.22D-04. 63 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 5.38D-09 6.91D-06. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.88D-13 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 666 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.083 2.549 184.915 8.082 -0.467 164.926 371.190 8.786 296.850 22.200 1.864 286.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3509.400S Mon May 8 00:08:56 2017 -13.98464 -13.98169 -9.93900 -9.93775 -9.91379 -9.90946 -9.90909 -9.90504 -9.90162 -9.90098 -9.89756 -9.89591 -9.89108 -9.88916 -9.88900 -9.87640 -9.87516 -9.87500 -9.87484 -9.87412 -0.84510 -0.83986 -0.76319 -0.71660 -0.69325 -0.68527 -0.67230 -0.64923 -0.64431 -0.62326 -0.60832 -0.59649 -0.57812 -0.55752 -0.52449 -0.51578 -0.51304 -0.48906 -0.44847 -0.44224 -0.43469 -0.43251 -0.42325 -0.41674 -0.40928 -0.39582 -0.38971 -0.38659 -0.38166 -0.37877 -0.36771 -0.36074 -0.35165 -0.34119 -0.33703 -0.33463 -0.32951 -0.32605 -0.32412 -0.31805 -0.31722 -0.31532 -0.30424 -0.29748 -0.29402 -0.27667 -0.27311 -0.27100 -0.26562 -0.25639 -0.25417 -0.24020 -0.22084 -0.21834 -0.16045 -0.15506 0.01161 0.02274 0.07274 0.07886 0.08101 0.09055 0.09317 0.09621 0.09990 0.10841 0.11073 0.11131 0.11445 0.12348 0.12466 0.12909 0.13171 0.13380 0.13824 0.14067 0.14743 0.15277 0.15491 0.15805 0.16025 0.16488 0.16868 0.17334 0.17507 0.17637 0.18429 0.18867 0.19114 0.19262 0.19750 0.20249 0.20553 0.21131 0.21265 0.21806 0.22356 0.22589 0.22831 0.23330 0.24367 0.24924 0.25169 0.25561 0.25986 0.26732 0.27033 0.27212 0.27715 0.28159 0.29284 0.29532 0.29858 0.30131 0.30426 0.31374 0.32313 0.32500 0.32912 0.33420 0.33810 0.34386 0.35440 0.35601 0.35741 0.36173 0.37163 0.38071 0.38556 0.39630 0.39811 0.40822 0.40841 0.42195 0.42583 0.42861 0.43684 0.44667 0.44944 0.45683 0.46004 0.47196 0.48378 0.49100 0.50107 0.50534 0.51101 0.52611 0.53192 0.53785 0.55514 0.56533 0.57419 0.58768 0.61016 0.62385 0.62964 0.64902 0.68140 0.68703 0.71283 0.72715 0.76168 0.78109 0.81781 0.83280 0.84825 0.86034 0.88568 0.89017 0.90270 0.91524 0.91587 0.92999 0.93660 0.94759 0.96949 0.97387 0.97754 0.98431 0.99428 0.99930 1.01081 1.02999 1.04206 1.05635 1.06143 1.07202 1.08200 1.08471 1.09759 1.10680 1.11590 1.12892 1.13427 1.14562 1.15446 1.15730 1.16268 1.17254 1.17973 1.20017 1.22877 1.23066 1.23560 1.24875 1.25853 1.28263 1.31152 1.32087 1.32779 1.34404 1.35717 1.37976 1.40688 1.47735 1.51045 1.55603 1.57050 1.64931 22.39976 22.48535 22.51770 22.58842 22.59124 22.59501 22.61822 22.62826 22.63193 22.65517 22.67154 22.67270 22.68767 22.69766 22.71234 22.71743 22.74116 22.86340 31.54140 31.57046 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 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.058209 -0.075852 0.343526 0.361278 -0.200583 -0.514568 -0.460482 -0.494639 -0.448135 -0.818276 -0.796740 -0.805068 -0.409614 -0.037180 -0.024657 -0.434483 -0.380239 -0.345208 -0.436587 -0.446941 0.220723 0.216683 0.218761 0.220419 0.216284 0.215332 0.188569 0.192880 0.232802 0.214468 0.230000 0.209752 0.210404 0.212888 0.238541 0.211703 0.211901 0.232334 0.231519 0.214262 0.213457 0.239526 0.227884 0.177124 0.175067 0.238087 0.228036 0.210814 0.203830 0.228610 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 N N C C C C C C C C C C C C C C C C C C -0.058209 -0.075852 0.343526 0.361278 0.020140 -0.079124 -0.023780 -0.090738 -0.022453 -0.164056 -0.134908 -0.149131 0.036167 -0.037180 -0.024657 0.018501 0.024769 0.067946 0.002262 -0.014500 0.00000 4.28675657e-02 2.61671113e-01 8.23135978e-02 2.55082920e+02 2.54931761e+00 1.84915467e+02 8.08151159e+00 -4.67111116e-01 1.64925941e+02 -20.0998 -15.1218 -4.9226 -2.4701 -0.0007 -0.0006 -0.0004 18.1374 24.9696 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.7045 15.6357 24.2105 49.8233 76.3529 78.4718 106.9413 148.7952 164.7905 171.2966 192.0031 197.3547 219.5162 243.9936 249.9460 257.9934 272.9457 281.2337 294.4235 313.0834 328.4514 348.3636 350.3276 371.6994 392.8865 414.6693 433.5569 442.7392 493.7725 515.7307 541.4199 599.6296 616.8266 640.2804 660.7547 715.2804 756.5377 770.5383 785.8247 807.3843 835.9151 839.0332 865.1752 869.7945 896.6219 910.4142 924.7226 930.7886 936.1528 944.4329 946.0548 963.1794 973.0750 982.6172 990.6988 994.6354 1000.2367 1028.6225 1057.2949 1066.3740 1082.4387 1093.3490 1107.3082 1112.9507 1119.6423 1128.7742 1136.0155 1162.3235 1170.7389 1177.6765 1186.6542 1189.2764 1192.6776 1199.6380 1211.8599 1218.0512 1225.5613 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