Gaussian 09 GINC-KIMIK2021 CBGUSER 000146594 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 342.23969999999974 0 1 AuxInfo=1/0/N:14,27,11,12,20,21,23,24,9,10,17,18,26,6,16,25,13,15,19,22,8,7,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52OOOONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s6;s5;s5;s9;s10s11;s8;s6;s1s13;s8;s13;s15;s2s17;s16;s16;s3s18s19;s20;s21;s4s23s24;s2s3;s4;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s17;s18;s20;s21;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5110.inp" -scrdir="/scratch/" chk=000146594.chk nprocshared=4 mem=7GB #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 000146594 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 20 21 21 23 23 24 24 26 26 27 27 27 7 15 19 26 22 26 25 27 7 9 10 7 8 14 28 29 13 16 30 11 31 32 12 33 34 12 35 36 37 38 15 17 39 40 41 18 20 21 19 42 22 43 22 23 44 24 45 25 46 25 47 48 49 50 51 52 1.4319 1.3714 1.3609 1.4422 1.3608 1.4422 1.361 1.4269 1.4554 1.4625 1.4627 1.5437 1.553 1.5405 1.0969 1.0991 1.5175 1.5273 1.1006 1.5216 1.0947 1.0977 1.5215 1.0976 1.0941 1.5257 1.0963 1.0947 1.0947 1.0964 1.413 1.4069 1.0956 1.0946 1.0945 1.4001 1.3896 1.3898 1.3797 1.0854 1.3786 1.0849 1.374 1.3949 1.0864 1.395 1.0855 1.3948 1.0867 1.3948 1.0846 1.0961 1.096 1.0949 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 19 22 25 7 7 9 7 7 7 8 8 14 1 1 1 5 5 6 6 6 6 13 13 16 5 5 5 11 11 31 5 5 5 12 12 33 9 9 9 12 12 35 10 10 10 11 11 37 8 8 15 6 6 6 39 39 40 1 1 13 8 8 20 13 13 19 15 15 22 2 2 17 16 16 23 16 16 24 3 3 18 20 20 25 21 21 25 4 4 23 2 2 2 3 3 48 4 4 4 50 50 51 1 2 3 4 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 15 26 26 27 9 10 10 8 14 28 14 28 28 5 6 29 6 29 29 13 16 30 16 30 30 11 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 15 17 17 39 40 41 40 41 41 13 18 18 20 21 21 19 42 42 22 43 43 17 22 22 23 44 44 24 45 45 18 19 19 25 46 46 25 47 47 23 24 24 3 48 49 48 49 49 50 51 52 51 52 52 115.1528 100.9832 100.9885 117.0702 112.4401 112.4455 105.0413 109.259 112.7596 110.6593 109.9942 107.6902 106.3314 110.3012 111.9434 106.5945 111.0523 107.8292 108.9251 111.1486 111.1607 107.9004 114.2266 105.7004 106.239 102.9275 112.5263 111.8963 111.1568 109.6342 108.6148 102.968 112.0834 113.2947 109.682 109.7674 108.8845 105.1417 110.8101 111.5311 109.749 111.7498 107.8742 105.1721 111.4971 110.8968 111.7032 109.7252 107.8633 121.0669 119.5335 119.3933 110.4885 111.1679 112.1542 107.1401 107.7896 107.8968 123.4572 115.54 120.9623 119.6349 119.6279 120.7372 118.3519 121.093 120.5543 117.8524 121.1784 120.9689 125.9053 112.3653 121.7287 119.6306 120.9854 119.3838 119.6278 122.3454 118.0225 125.9336 112.3616 121.7045 120.0085 119.6621 120.3294 119.9997 116.1838 123.8163 119.9785 120.0252 119.9962 113.3006 108.6807 108.6719 108.679 108.6815 108.7402 107.1638 111.5486 111.5571 106.9731 106.974 112.2701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 15 15 15 7 7 26 26 19 19 19 26 26 22 22 22 27 27 25 25 25 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 8 8 8 14 14 14 28 28 28 7 7 7 14 14 14 28 28 28 7 7 7 8 8 8 28 28 28 6 6 16 16 30 30 6 6 13 13 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 8 8 17 17 8 8 15 15 1 1 13 13 8 8 21 21 8 8 20 20 13 13 42 42 15 15 43 43 2 2 17 17 16 16 44 44 16 16 45 45 20 20 46 46 21 21 47 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 15 15 19 19 26 26 26 22 22 26 26 26 25 25 27 27 27 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 6 29 13 18 17 22 3 48 49 18 19 2 48 49 23 24 50 51 52 1 6 29 1 6 29 11 31 32 11 31 32 12 33 34 12 33 34 1 5 29 1 5 29 1 5 29 13 16 30 13 16 30 13 16 30 39 40 41 39 40 41 39 40 41 15 17 15 17 15 17 20 21 20 21 20 21 12 35 36 12 35 36 12 35 36 11 37 38 11 37 38 11 37 38 10 37 38 10 37 38 10 37 38 1 18 1 18 19 42 19 42 22 43 22 43 23 44 23 44 24 45 24 45 2 22 2 22 3 19 3 19 3 18 3 18 25 46 25 46 25 47 25 47 4 24 4 24 4 23 4 23 -174.2215 -50.0296 68.9777 19.6428 -162.6533 179.826 0.1306 -0.2447 120.6667 -121.1532 -179.9542 -0.1687 0.2588 -120.6536 121.1619 -179.997 -0.0219 -179.9491 63.278 -63.1706 -56.2674 179.0291 59.7635 -174.5874 60.709 -58.5566 -164.8673 75.3908 -47.234 -42.2709 -162.0128 75.3624 164.7288 46.9275 -76.7813 42.1359 -75.6654 160.6258 61.0201 -175.2087 -56.6016 -61.6199 62.1513 -179.2416 179.4279 -56.8008 61.8062 -40.5736 87.8546 -156.0322 83.7046 -147.8672 -31.7541 -160.8196 -32.3913 83.7218 -179.6195 -60.7992 60.0962 58.1531 176.9734 -62.1312 -58.1788 60.6416 -178.4631 12.8933 -166.1864 -113.8695 67.0508 129.7057 -49.374 85.9494 -94.0373 -147.294 32.7193 -31.1816 148.8317 25.2315 -93.2797 146.5262 145.916 27.4049 -92.7892 -93.9866 147.5023 27.3082 -24.878 -146.1165 93.6673 94.601 -26.6374 -146.8537 -145.8071 92.9544 -27.2619 -0.2161 120.8875 -119.5457 119.0063 -119.8902 -0.3233 -121.3678 -0.2642 119.3026 -0.739 -178.3229 178.342 0.7581 179.0261 -0.656 -0.0692 -179.7512 -178.7616 1.4147 -0.9955 179.1807 -179.9823 -0.1327 0.0043 179.8539 179.9956 0.7673 0.009 -179.2193 179.9679 -0.3633 -0.3482 179.3205 -179.6661 0.567 0.158 -179.6088 0.0263 179.8221 -179.6836 0.1123 -0.0177 179.9564 -179.8698 0.1044 -0.0088 -179.8319 179.2525 -0.5705 179.993 0.0179 0.019 -179.9561 -179.9796 -0.0045 -0.1707 179.8043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 19092 LenP2D= 58701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.66D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00175 0.00210 0.00322 0.00434 0.00556 0.00801 0.00954 0.01335 0.01370 0.01464 0.01544 0.01591 0.02028 0.02136 0.02153 0.02158 0.02166 0.02168 0.02182 0.02185 0.02196 0.02199 0.02207 0.02221 0.02230 0.02251 0.02326 0.02356 0.02608 0.03250 0.03720 0.03924 0.04388 0.04653 0.04785 0.04897 0.04928 0.05180 0.05435 0.05481 0.05526 0.05604 0.05790 0.05951 0.06030 0.06235 0.06297 0.07045 0.07251 0.07409 0.08215 0.08303 0.08731 0.09086 0.09517 0.09641 0.09977 0.10692 0.11350 0.11560 0.11604 0.11842 0.13597 0.13711 0.14834 0.15715 0.15909 0.15986 0.15995 0.15998 0.15999 0.16000 0.16002 0.16020 0.16043 0.16090 0.17031 0.18663 0.19421 0.20068 0.20711 0.21911 0.21997 0.22764 0.23329 0.23724 0.24042 0.24308 0.24611 0.24874 0.24929 0.25692 0.27030 0.27205 0.28190 0.28408 0.28603 0.28900 0.29765 0.30141 0.30638 0.32115 0.33287 0.33579 0.33673 0.33918 0.33987 0.34031 0.34075 0.34092 0.34121 0.34148 0.34173 0.34208 0.34234 0.34244 0.34294 0.34302 0.34336 0.34362 0.34479 0.34828 0.34968 0.35211 0.35250 0.35336 0.35370 0.35682 0.35745 0.35873 0.37845 0.38401 0.39827 0.40959 0.42093 0.42364 0.43414 0.43916 0.44587 0.45798 0.46442 0.46851 0.47177 0.47642 0.47983 0.49386 0.49469 0.53216 0.55119 RFO step: Lambda=-4.35283024D-08. 1 2 3 0.00108631 0.00000120 0.00000000 0.00000180 0.00000153 0.00000153 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 D147 D148 D149 D150 D151 D152 2.82351 2.65802 2.69484 2.80269 2.68296 2.81251 2.65513 2.76712 2.74996 2.81251 2.81750 2.91840 2.96374 2.91666 2.09078 2.12362 2.88684 2.90613 2.09673 2.91489 2.07945 2.11755 2.94709 2.11381 2.08676 2.95364 2.08533 2.08591 2.08651 2.08458 2.68649 2.69657 2.08943 2.08493 2.08603 2.69335 2.68765 2.67179 2.62924 2.06752 2.62858 2.06269 2.67074 2.65582 2.07462 2.67362 2.07084 2.67999 2.06805 2.67514 2.06775 2.07891 2.09328 2.07855 2.09328 2.09313 2.01581 1.82210 1.82317 2.04872 2.00586 2.01339 1.85208 1.88996 1.95398 1.87842 1.95808 1.87455 1.90552 1.83565 1.92029 1.84549 1.99393 1.95441 1.90704 1.92647 1.95134 1.84777 1.98551 1.87887 1.86604 1.78875 1.92469 1.94550 1.98599 1.93177 1.88705 1.82477 1.94739 1.93279 1.92058 1.96051 1.87884 1.81814 1.91208 1.95515 1.92434 1.96649 1.88712 1.83739 1.92597 1.94359 1.94659 1.93615 1.87527 2.11433 2.09043 2.07828 1.92800 1.92980 1.94149 1.90155 1.88795 1.87348 2.14602 2.00180 2.13491 2.07970 2.14715 2.05606 2.06694 2.09837 2.11786 2.03612 2.09972 2.14735 2.23956 1.92212 2.12083 2.12191 2.08409 2.07716 2.12174 2.08372 2.07752 2.22764 1.92558 2.12914 2.08921 2.12298 2.07097 2.08627 2.08302 2.11388 2.01309 2.17894 2.09114 1.87735 1.90414 1.90624 1.90116 1.89776 1.97475 1.83557 1.94371 1.94368 1.91440 1.91437 1.91078 -2.98190 -0.82673 1.23059 0.26034 -2.91299 2.98913 -0.19211 0.30084 2.36056 -1.75597 -3.00373 0.18118 -0.29743 -2.35908 1.76486 3.13176 -0.00307 -3.14141 1.06932 -1.06901 -1.02743 -3.13486 0.96862 3.09176 0.98433 -1.19537 -2.99640 1.16650 -0.92971 -0.74933 -2.86961 1.31736 2.83070 0.75538 -1.33716 0.58806 -1.48726 2.70338 1.12494 -3.09851 -0.89390 -1.04276 1.01697 -3.06160 -3.13682 -1.07710 1.12751 -0.84745 1.38137 -2.87594 1.31780 -2.73657 -0.71069 -2.87138 -0.64256 1.38332 -3.01365 -0.90733 1.17261 1.14038 -3.03649 -0.95655 -0.93551 1.17081 -3.03243 0.31480 -2.80842 -1.89508 1.26489 2.32380 -0.79942 1.35686 -1.75891 -2.72954 0.43788 -0.65788 2.50954 0.60061 -1.45793 2.73115 2.67838 0.61984 -1.47427 -1.47574 2.74891 0.65480 -0.19167 -2.29425 1.90790 1.90171 -0.20087 -2.28190 -2.28855 1.89205 -0.18898 -0.25042 1.83852 -2.35490 1.79966 -2.39458 -0.30482 -2.37346 -0.28451 1.80525 -0.00102 -3.10849 3.12232 0.01485 3.10852 -0.03578 -0.01507 3.12381 -3.11185 0.02831 -0.00177 3.13838 -3.10987 0.03992 0.00724 -3.12615 3.10929 -0.05406 -0.00681 3.11303 3.10083 0.00289 -0.03803 -3.13596 -3.10468 -0.01099 0.03840 3.13208 0.00672 -3.09443 3.11183 0.01069 -0.00160 -3.13461 3.13182 -0.00119 0.00076 3.13619 -3.11915 0.01627 -3.13988 -0.00467 -0.00661 3.12859 3.13964 0.00508 0.00433 -3.13023 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00037 -0.00015 0.00030 0.00002 0.00009 0.00009 -0.00010 -0.00011 0.00021 -0.00026 0.00017 0.00008 -0.00008 0.00004 0.00004 0.00001 0.00003 0.00005 -0.00006 0.00000 -0.00003 0.00005 0.00001 -0.00006 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00005 -0.00005 0.00000 0.00008 0.00005 0.00000 0.00003 -0.00010 -0.00005 0.00002 0.00004 0.00003 -0.00002 -0.00002 -0.00004 0.00044 0.00032 0.00035 -0.00032 -0.00029 -0.00030 -0.00040 0.00062 0.00073 0.00070 0.00027 0.00031 -0.00059 -0.00070 -0.00060 -0.00010 -0.00010 0.00011 0.00011 0.00011 0.00012 0.00020 0.00012 -0.00047 -0.00039 -0.00047 -0.00110 -0.00119 -0.00137 -0.00051 -0.00060 -0.00078 -0.00105 -0.00085 -0.00081 -0.00166 -0.00146 -0.00142 -0.00002 -0.00014 -0.00002 0.00015 0.00002 0.00015 0.00004 -0.00009 0.00004 -0.00031 -0.00031 -0.00030 -0.00040 -0.00040 -0.00039 -0.00033 -0.00033 -0.00032 0.00007 0.00003 0.00004 0.00018 0.00014 0.00015 0.00014 0.00009 0.00010 0.00030 0.00031 0.00031 0.00032 0.00028 0.00029 0.00063 0.00055 0.00058 0.00051 0.00062 0.00055 0.00242 0.00266 0.00246 0.00246 0.00271 0.00250 0.00260 0.00284 0.00264 0.00310 0.00353 0.00336 0.00307 0.00350 0.00333 0.00294 0.00336 0.00320 -0.00338 -0.00372 -0.00367 -0.00375 -0.00408 -0.00404 -0.00356 -0.00389 -0.00385 0.00000 -0.00005 -0.00001 -0.00006 -0.00003 0.00005 -0.00001 0.00007 0.00005 -0.00006 0.00009 -0.00002 -0.00007 -0.00005 0.00000 0.00001 0.00009 0.00005 0.00002 -0.00002 -0.00006 0.00004 -0.00015 -0.00004 -0.00002 -0.00006 0.00009 0.00005 0.00005 0.00009 -0.00004 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 2.82357 2.65784 2.69495 2.80251 2.68305 2.81250 2.65506 2.76703 2.74980 2.81242 2.81748 2.91831 2.96372 2.91664 2.09080 2.12359 2.88685 2.90611 2.09673 2.91468 2.07944 2.11759 2.94727 2.11382 2.08674 2.95353 2.08534 2.08593 2.08650 2.08459 2.68651 2.69654 2.08943 2.08493 2.08605 2.69338 2.68762 2.67182 2.62923 2.06753 2.62856 2.06270 2.67076 2.65584 2.07462 2.67358 2.07085 2.67996 2.06805 2.67517 2.06775 2.07891 2.09330 2.07855 2.09329 2.09314 2.01589 1.82200 1.82303 2.04873 2.00612 2.01362 1.85218 1.88995 1.95399 1.87842 1.95796 1.87461 1.90561 1.83559 1.92028 1.84547 1.99386 1.95452 1.90707 1.92642 1.95135 1.84776 1.98553 1.87888 1.86605 1.78842 1.92482 1.94553 1.98616 1.93169 1.88711 1.82490 1.94740 1.93280 1.92034 1.96064 1.87880 1.81777 1.91193 1.95545 1.92436 1.96658 1.88721 1.83729 1.92586 1.94380 1.94634 1.93632 1.87535 2.11426 2.09046 2.07832 1.92801 1.92983 1.94154 1.90149 1.88795 1.87345 2.14607 2.00181 2.13485 2.07975 2.14710 2.05606 2.06695 2.09836 2.11787 2.03614 2.09972 2.14733 2.23963 1.92208 2.12080 2.12191 2.08410 2.07714 2.12174 2.08370 2.07754 2.22763 1.92557 2.12916 2.08920 2.12297 2.07098 2.08628 2.08304 2.11385 2.01314 2.17889 2.09114 1.87742 1.90419 1.90624 1.90119 1.89766 1.97470 1.83559 1.94375 1.94371 1.91438 1.91434 1.91075 -2.98146 -0.82641 1.23094 0.26001 -2.91328 2.98882 -0.19251 0.30146 2.36129 -1.75527 -3.00346 0.18150 -0.29802 -2.35978 1.76426 3.13166 -0.00317 -3.14130 1.06943 -1.06890 -1.02731 -3.13466 0.96874 3.09129 0.98394 -1.19585 -2.99750 1.16531 -0.93108 -0.74984 -2.87021 1.31658 2.82965 0.75453 -1.33797 0.58640 -1.48872 2.70196 1.12493 -3.09866 -0.89392 -1.04261 1.01700 -3.06146 -3.13679 -1.07718 1.12755 -0.84776 1.38105 -2.87624 1.31740 -2.73698 -0.71108 -2.87171 -0.64290 1.38300 -3.01358 -0.90730 1.17265 1.14056 -3.03635 -0.95640 -0.93537 1.17090 -3.03233 0.31510 -2.80811 -1.89477 1.26521 2.32408 -0.79913 1.35748 -1.75835 -2.72895 0.43840 -0.65726 2.51009 0.60303 -1.45526 2.73361 2.68084 0.62255 -1.47176 -1.47314 2.75175 0.65744 -0.18857 -2.29072 1.91127 1.90478 -0.19737 -2.27857 -2.28562 1.89542 -0.18578 -0.25381 1.83481 -2.35857 1.79591 -2.39866 -0.30885 -2.37702 -0.28840 1.80140 -0.00103 -3.10853 3.12231 0.01480 3.10850 -0.03572 -0.01509 3.12388 -3.11179 0.02825 -0.00168 3.13837 -3.10995 0.03987 0.00723 -3.12614 3.10938 -0.05401 -0.00679 3.11301 3.10076 0.00294 -0.03817 -3.13600 -3.10470 -0.01105 0.03849 3.13213 0.00676 -3.09434 3.11179 0.01068 -0.00162 -3.13458 3.13178 -0.00118 0.00076 3.13618 -3.11911 0.01630 -3.13984 -0.00464 -0.00662 3.12858 3.13962 0.00506 0.00431 -3.13024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.006722 0.001086 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.684690e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 20 21 21 23 23 24 24 26 26 27 27 27 7 15 19 26 22 26 25 27 7 9 10 7 8 14 28 29 13 16 30 11 31 32 12 33 34 12 35 36 37 38 15 17 39 40 41 18 20 21 19 42 22 43 22 23 44 24 45 25 46 25 47 48 49 50 51 52 1.4941 1.4066 1.426 1.4831 1.4198 1.4883 1.405 1.4643 1.4552 1.4883 1.491 1.5444 1.5683 1.5434 1.1064 1.1238 1.5277 1.5379 1.1095 1.5425 1.1004 1.1206 1.5595 1.1186 1.1043 1.563 1.1035 1.1038 1.1041 1.1031 1.4216 1.427 1.1057 1.1033 1.1039 1.4253 1.4222 1.4139 1.3913 1.0941 1.391 1.0915 1.4133 1.4054 1.0978 1.4148 1.0958 1.4182 1.0944 1.4156 1.0942 1.1001 1.1077 1.0999 1.1077 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 19 22 25 7 7 9 7 7 7 8 8 14 1 1 1 5 5 6 6 6 6 13 13 16 5 5 5 11 11 31 5 5 5 12 12 33 9 9 9 12 12 35 10 10 10 11 11 37 8 8 15 6 6 6 39 39 40 1 1 13 8 8 20 13 13 19 15 15 22 2 2 17 16 16 23 16 16 24 3 3 18 20 20 25 21 21 25 4 4 23 2 2 2 3 3 48 4 4 4 50 50 51 1 2 3 4 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 15 26 26 27 9 10 10 8 14 28 14 28 28 5 6 29 6 29 29 13 16 30 16 30 30 11 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 15 17 17 39 40 41 40 41 41 13 18 18 20 21 21 19 42 42 22 43 43 17 22 22 23 44 44 24 45 45 18 19 19 25 46 46 25 47 47 23 24 24 3 48 49 48 49 49 50 51 52 51 52 52 115.4971 104.3985 104.46 117.3832 114.9272 115.3589 106.1161 108.2869 111.9549 107.6254 112.1899 107.4041 109.1785 105.1751 110.0243 105.7386 114.2435 111.9796 109.2652 110.3785 111.8036 105.8693 113.7612 107.6511 106.9165 102.4876 110.2766 111.4688 113.7887 110.6824 108.1202 104.5519 111.577 110.7405 110.0411 112.3291 107.6498 104.1716 109.554 112.0217 110.2563 112.6717 108.1241 105.2746 110.3498 111.3595 111.5316 110.9333 107.445 121.1424 119.7727 119.0766 110.4662 110.5694 111.2394 108.9507 108.1715 107.3423 122.9577 114.6947 122.3215 119.1578 123.0229 117.8036 118.4272 120.2279 121.3447 116.6609 120.3048 123.0342 128.3176 110.1292 121.5144 121.5766 119.4095 119.0123 121.567 119.3881 119.0334 127.6344 110.3275 121.991 119.7028 121.6379 118.6576 119.5346 119.3481 121.1163 115.3415 124.8438 119.8136 107.5641 109.0994 109.2195 108.9284 108.7339 113.1446 105.1706 111.3665 111.3647 109.6869 109.6852 109.4798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 15 15 15 7 7 26 26 19 19 19 26 26 22 22 22 27 27 25 25 25 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 8 8 8 14 14 14 28 28 28 7 7 7 14 14 14 28 28 28 7 7 7 8 8 8 28 28 28 6 6 16 16 30 30 6 6 13 13 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 8 8 17 17 8 8 15 15 1 1 13 13 8 8 21 21 8 8 20 20 13 13 42 42 15 15 43 43 2 2 17 17 16 16 44 44 16 16 45 45 20 20 46 46 21 21 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 15 15 19 19 26 26 26 22 22 26 26 26 25 25 27 27 27 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 6 29 13 18 17 22 3 48 49 18 19 2 48 49 23 24 50 51 52 1 6 29 1 6 29 11 31 32 11 31 32 12 33 34 12 33 34 1 5 29 1 5 29 1 5 29 13 16 30 13 16 30 13 16 30 39 40 41 39 40 41 39 40 41 15 17 15 17 15 17 20 21 20 21 20 21 12 35 36 12 35 36 12 35 36 11 37 38 11 37 38 11 37 38 10 37 38 10 37 38 10 37 38 1 18 1 18 19 42 19 42 22 43 22 43 23 44 23 44 24 45 24 45 2 22 2 22 3 19 3 19 3 18 3 18 25 46 25 46 25 47 25 47 4 24 4 24 4 23 4 -170.85 -47.3681 70.5077 14.9163 -166.9023 171.2643 -11.0069 17.2371 135.2502 -100.6098 -172.1012 10.3811 -17.0416 -135.1652 101.1193 179.4368 -0.1762 -179.9896 61.2675 -61.2495 -58.8671 -179.6142 55.4979 177.1451 56.398 -68.4899 -171.6809 66.8357 -53.2684 -42.9332 -164.4167 75.4792 162.1871 43.2802 -76.6136 33.6931 -85.2138 154.8924 64.4544 -177.5318 -51.2169 -59.7456 58.2682 -175.4169 -179.7268 -61.713 64.6018 -48.5551 79.1465 -164.7792 75.5043 -156.7941 -40.7198 -164.5178 -36.8162 79.2582 -172.6695 -51.9863 67.1856 65.3388 -173.9779 -54.806 -53.6007 67.0826 -173.7455 18.0365 -160.9105 -108.5802 72.4727 133.1438 -45.8033 77.7422 -100.7779 -156.391 25.0889 -37.6937 143.7862 34.4123 -83.5331 156.4833 153.4597 35.5143 -84.4694 -84.5539 157.5008 37.5171 -10.9821 -131.451 109.3148 108.9597 -11.5092 -130.7434 -131.1244 108.4067 -10.8275 -14.3483 105.3397 -134.9258 103.1128 -137.1992 -17.4647 -135.9892 -16.3012 103.4333 -0.0586 -178.1033 178.8957 0.851 178.1053 -2.0498 -0.8636 178.9813 -178.2958 1.6219 -0.1015 179.8162 -178.1826 2.2875 0.4146 -179.1153 178.1491 -3.0974 -0.3899 178.3637 177.6643 0.1659 -2.1788 -179.6773 -177.8848 -0.6295 2.1999 179.4552 0.3848 -177.2975 178.2947 0.6123 -0.0915 -179.5998 179.4402 -0.0681 0.0438 179.6903 -178.7141 0.9324 -179.9017 -0.2678 -0.3788 179.2552 179.8881 0.2912 0.248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.23969999999974 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -1.4311 -1.0441 1.8254 2.5437 -149.7438 -161.2786 -147.8806 -6.3283 -2.6601 -6.6680 3.2239 -8.3109 5.0871 -6.3283 -2.6601 -6.6680 112.4176 -25.2265 -2.4084 -12.6960 -7.7861 19.3056 -17.3309 -41.5736 58.0174 7.3514 -6542.0868 -6429.7986 -1367.3831 -171.3410 27.7594 85.3013 -151.1624 6.7770 -0.1997 -2272.3785 -1361.3751 -1161.2178 -109.3829 -100.6159 93.9854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.23969999999974 AuxInfo=1/0/N:14,27,11,12,20,21,23,24,9,10,17,18,26,6,16,25,13,15,19,22,8,7,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52OOOONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s6;s5;s5;s9;s10s11;s8;s6;s1s13;s8;s13;s15;s2s17;s16;s16;s3s18s19;s20;s21;s4s23s24;s2s3;s4;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s17;s18;s20;s21;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1736928 0.1489143 0.0930456 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 306 307 309 309 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 18920 LenP2D= 57910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.36D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 303 304 305 306 306 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1206.92251035789 -1207.04897048145 -0.126460123557 -1207.28558798817 -0.236617506726 -1207.28175842952 0.003829558650 -1207.32694261903 -0.045184189509 -1207.32853974138 -0.001597122346 -1207.32860097930 -0.000061237927 -1207.32862067513 -0.000019695825 -1207.32862268339 -0.000002008265 -1207.32863426375 -0.000011580357 -1207.32863083956 0.000003424188 -1207.32863502302 -0.000004183457 -1207.32863514499 -0.000000121971 -1207.32863514652 -0.000000001525 -1207.32863514665 -0.000000000135 -1207.32863514674 -0.000000000083 -1207.32863514678 -0.000000000047 -1207.32863515 17 1.203563562455e+03 -7.849479035881e+03 2.921840745167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.63046793e-01 -4.10783163e-01 7.18161536e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.001399285 0.027784504 0.003620049 0.019476680 -0.017921937 -0.002556332 0.019751175 0.004999288 0.010615791 -0.023267845 -0.024555815 -0.014067638 0.021221337 -0.001740929 -0.007581889 0.010268511 0.000058600 -0.012404084 -0.026856034 -0.007294416 -0.018000778 -0.000898225 -0.002261891 -0.001540983 0.005040707 0.015058980 0.003998189 -0.009188611 0.004834698 -0.009768966 -0.001719247 0.015093497 0.009744106 -0.015713481 0.005368831 -0.003093557 -0.011492718 0.001269782 -0.000974328 -0.001950781 0.004084892 0.002241000 0.009854092 -0.012959958 -0.005850649 0.026013669 0.025851636 -0.003893787 -0.002172703 -0.001228831 -0.002329431 0.005261939 0.009846536 0.008009666 -0.045195432 -0.007479914 -0.021958114 -0.007853611 -0.007811178 -0.002903502 -0.005444144 -0.005043602 0.008834185 -0.036870547 0.032818195 0.002975452 -0.009621833 -0.005876486 -0.015107658 0.011813949 0.012364879 0.011111684 0.008634068 0.007792500 0.009040985 0.067847259 -0.024165363 0.013842291 -0.008055597 -0.013667631 0.011699617 -0.004583277 -0.001559459 0.005079140 -0.002646610 -0.013932799 0.011217630 -0.001909662 0.001053492 -0.006449181 0.006043798 -0.002187179 -0.000800277 0.001349406 -0.010340534 0.009972626 -0.002345669 -0.012603397 0.006463679 0.002037042 -0.004701029 -0.005472446 0.002083645 0.004442811 0.000238606 -0.000743119 0.002387293 0.006109996 -0.006360873 -0.001741376 0.000708868 -0.002386202 0.001105083 -0.004130136 -0.000495797 -0.005027602 -0.005006293 -0.002220720 0.006258615 0.001734094 0.006085899 0.002046980 0.001418164 -0.002111638 -0.004770390 -0.002903227 -0.000995331 0.004705283 0.002404961 0.000787074 0.001813632 -0.006373647 0.006439383 0.004229677 0.000037519 -0.004079613 -0.005084262 -0.000895930 -0.002761923 -0.004992279 0.004585449 0.000362677 -0.003923987 0.006302728 0.004955947 0.002385153 -0.004887612 -0.004108644 -0.004120200 -0.003062178 0.002069288 0.007127188 0.005772576 0.008051623 0.002210416 0.004233568 0.067847259 0.011928012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1207.36631020227 -1207.36636148026 -0.000051277991 -1207.36636121602 0.000000264241 -1207.36636192395 -0.000000707933 -1207.36636200711 -0.000000083161 -1207.36636202767 -0.000000020554 -1207.36636202835 -0.000000000685 -1207.36636202853 -0.000000000181 -1207.36636202853 0.000000000005 -1207.36636203 9 1.201487587438e+03 -7.763699603482e+03 2.880452037595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329694 IEndB= 329694 NGot= 939524096 MDV= 939313763 LenX= 939313763 LenY= 939210922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805519 -18.802944 -18.791741 -18.779813 -13.988578 -10.012221 -9.975580 -9.965423 -9.963065 -9.959896 -9.959128 -9.951087 -9.919634 -9.916913 -9.911970 -9.910176 -9.909326 -9.908963 -9.908561 -9.906636 -9.905847 -9.905708 -9.904048 -9.902990 -9.894625 -9.890949 -9.875555 -1.021476 -0.966887 -0.962270 -0.937412 -0.848014 -0.787776 -0.776748 -0.745805 -0.713164 -0.684608 -0.683738 -0.678666 -0.676156 -0.652134 -0.641608 -0.619297 -0.610239 -0.583624 -0.563461 -0.562453 -0.549995 -0.532024 -0.519853 -0.517004 -0.496636 -0.480438 -0.473120 -0.462864 -0.456999 -0.448025 -0.442269 -0.433078 -0.423979 -0.416518 -0.415587 -0.412350 -0.401227 -0.398622 -0.395705 -0.390120 -0.379022 -0.376127 -0.371256 -0.360042 -0.357134 -0.353668 -0.341872 -0.338227 -0.333346 -0.332130 -0.329736 -0.320272 -0.319530 -0.313812 -0.311265 -0.307764 -0.303202 -0.299566 -0.295766 -0.293084 -0.284734 -0.278737 -0.276311 -0.271123 -0.260725 -0.236504 -0.226895 -0.206359 -0.189015 -0.168792 -0.165654 -0.041708 -0.034316 -0.027388 -0.013290 0.032369 0.043554 0.055409 0.059155 0.072835 0.077307 0.087896 0.089081 0.091955 0.094584 0.096925 0.100781 0.105487 0.107022 0.114333 0.118949 0.123648 0.128113 0.132412 0.138598 0.141690 0.147964 0.151948 0.153530 0.159102 0.159735 0.164861 0.167555 0.168262 0.171213 0.174595 0.182106 0.183198 0.185072 0.191102 0.192664 0.199857 0.209453 0.211410 0.216668 0.220135 0.224599 0.230022 0.231200 0.233317 0.237650 0.245775 0.249413 0.253252 0.255603 0.258433 0.267397 0.269430 0.274447 0.276856 0.282146 0.286343 0.290374 0.296393 0.297666 0.304160 0.307181 0.312350 0.314327 0.320847 0.325716 0.332596 0.333300 0.343724 0.346601 0.352686 0.357326 0.362643 0.367631 0.369989 0.375719 0.384030 0.386029 0.390845 0.397837 0.398757 0.400369 0.408510 0.413135 0.419859 0.422528 0.425469 0.431244 0.432554 0.440633 0.445336 0.446971 0.453398 0.456244 0.461541 0.467594 0.471967 0.477813 0.494780 0.502363 0.511255 0.518287 0.524271 0.534683 0.541227 0.555926 0.568596 0.573579 0.577603 0.595794 0.606097 0.611316 0.616817 0.626661 0.630223 0.637307 0.656327 0.670153 0.675169 0.713274 0.718979 0.721829 0.745364 0.756359 0.768913 0.782533 0.794473 0.797806 0.811018 0.819314 0.823970 0.843413 0.854614 0.859728 0.872152 0.882521 0.894488 0.899268 0.920222 0.935070 0.939607 0.945317 0.960826 0.962917 0.969325 0.979933 0.988620 0.994740 1.009888 1.018048 1.023428 1.040774 1.043484 1.046712 1.057595 1.063446 1.068172 1.077840 1.080595 1.088084 1.098515 1.114939 1.128488 1.132052 1.145499 1.147505 1.166225 1.178243 1.184258 1.202996 1.204825 1.213105 1.227362 1.236714 1.246899 1.263407 1.288017 1.311066 1.343067 1.361254 1.374918 1.412096 1.443325 1.504993 1.528398 1.533814 1.618818 1.739142 1.779707 1.791376 1.881040 22.288571 22.372102 22.462874 22.496517 22.512020 22.529434 22.549488 22.568415 22.576114 22.583469 22.594738 22.614457 22.638159 22.661399 22.677323 22.686456 22.705485 22.716801 22.730518 22.756706 22.794714 22.797321 31.584530 41.529633 41.556022 41.559991 41.609754 29.116447 29.116502 29.116528 29.115398 22.047429 15.959584 15.959443 15.953842 15.957046 15.955464 15.953564 15.958356 15.958523 15.956108 15.954137 15.957919 15.953877 15.954521 15.956671 15.953495 15.954289 15.954783 15.954080 15.954414 15.958133 15.957835 15.956311 2.303428 2.539094 2.440163 2.813997 1.753542 1.551668 1.556029 1.484707 1.571825 1.629446 1.658641 1.729466 1.615379 1.469110 1.593088 1.769097 1.591194 1.777148 1.586608 1.579204 1.482302 1.617122 1.488429 1.479221 1.707012 1.354771 1.363288 1.344913 1.271140 1.416086 1.334098 1.288209 1.205120 1.447683 1.269461 1.158038 1.610734 1.220926 1.394659 1.450986 1.261450 1.197188 1.366862 1.259978 1.269909 1.229306 1.193935 1.447150 1.248547 1.373191 1.398565 2.156545 1.805169 1.623509 1.561771 1.499973 1.367459 2.124853 1.382071 1.426458 1.508437 1.954143 1.191188 1.656806 1.761431 1.775659 1.165206 1.728311 1.682970 1.965096 1.698931 1.397314 1.518088 1.634470 1.848262 2.154617 1.881838 2.383221 2.099495 1.921165 1.211077 1.280659 1.317407 1.453295 1.215760 1.236016 1.403842 1.428544 1.490102 1.415526 1.240552 1.380790 1.412855 1.532943 1.496241 1.334146 1.501481 1.295046 1.333871 1.395776 1.380764 1.446114 1.198032 1.502710 1.458353 1.473143 1.658338 1.519174 1.472764 1.602218 1.353149 1.899608 1.455742 1.408162 1.517045 1.990742 1.722628 1.450394 1.412822 1.374673 1.324714 1.412563 1.358275 1.694302 1.767179 1.450863 1.572516 1.464044 1.588092 1.521430 1.444036 1.614210 1.769440 1.552538 1.912357 1.611208 1.693511 1.484313 1.315750 1.500711 1.535754 1.323809 1.444721 1.592859 1.990997 1.916772 1.825727 1.756823 1.815646 1.827103 1.709451 1.801272 1.852980 1.861788 1.681940 1.961709 2.094183 2.141234 2.006124 2.218254 2.131431 1.970615 2.172207 2.160189 2.217175 1.909165 2.073239 2.499891 2.226553 2.019200 2.084064 2.003685 2.101221 2.197782 1.951729 1.970716 1.840443 1.931310 1.884398 2.291126 1.711497 1.985266 1.923860 2.203778 2.266700 2.144285 2.603305 2.230253 2.423950 3.182229 2.932462 2.182951 2.100344 2.247894 2.135917 2.234487 2.197245 2.451551 2.509746 2.418458 2.530188 2.595433 2.343854 2.599704 2.472983 2.545734 2.656295 2.673314 2.883451 2.659236 2.817135 2.754274 2.759358 2.768719 2.956679 2.857466 2.844210 2.883206 2.860768 2.888331 2.938201 2.935514 2.884906 2.849433 2.833026 2.803482 2.911098 2.758474 2.609975 2.830763 2.667046 2.804574 2.809696 2.845968 2.662260 2.886137 2.672731 2.693571 2.839466 2.818679 2.846525 2.771309 2.774785 2.736767 2.788892 2.840431 2.664912 2.903733 2.823163 2.837177 2.889277 2.748238 3.119353 2.862583 2.922035 2.967469 2.942338 2.996679 3.119433 3.031666 3.119694 4.149663 5.281128 5.522975 5.364833 5.478949 57.407578 57.404179 57.393194 57.406128 57.391088 57.411412 57.410076 57.408206 57.404101 57.407581 57.409786 57.396142 57.392486 57.395602 57.401354 57.378453 57.395617 57.395347 57.400531 57.397071 57.386013 57.385783 80.072046 105.845174 105.838256 105.841446 105.839383 1.201487587438D+03 PT20979S 2017-07-20T20:34:12.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13222 0.85941 0.93752 0.90206 0.99411 1.16335 1.31606 0.14539 0.32947 0.44977 1.13233 0.85927 0.95254 0.89472 1.02097 1.17724 1.25019 0.18309 0.36334 0.38680 1.13233 0.85927 0.95359 0.89237 1.05680 1.11673 1.27345 0.22961 0.28390 0.41956 1.13220 0.85948 0.93871 0.88019 1.24993 1.17322 1.05246 0.41846 0.34136 0.19099 1.15939 0.83072 0.83313 0.78732 0.92431 1.02953 1.07502 0.06348 0.17331 0.22040 1.17428 0.81393 0.71890 0.61405 0.91549 0.86618 0.85459 0.16105 0.02236 -0.00248 1.17439 0.81392 0.74409 0.57675 0.72865 0.86981 0.95422 -0.00228 0.07591 0.13329 1.17423 0.81381 0.71328 0.70840 0.86472 0.87735 0.91713 0.04758 0.06828 0.18414 1.17428 0.81413 0.73496 0.60267 0.93776 0.89852 0.82437 0.15039 0.12027 0.10674 1.17427 0.81415 0.73365 0.61099 0.78896 0.92032 0.95309 0.05113 0.13087 0.21081 1.17424 0.81421 0.72637 0.59656 0.86096 0.91256 0.91292 0.09408 0.17528 0.19263 1.17424 0.81419 0.72591 0.60206 0.90897 0.87424 0.90336 0.16295 0.12201 0.18893 1.17425 0.81388 0.74111 0.39041 0.90134 0.89200 0.83681 -0.03504 -0.19997 0.10166 1.17420 0.81426 0.72427 0.70098 0.93261 0.91560 0.87784 0.24979 0.19652 0.17089 1.17431 0.81384 0.76463 0.31543 0.86536 0.84113 0.87745 -0.06916 0.09144 0.14096 1.17433 0.81382 0.75239 0.38382 0.83770 0.86052 0.91880 0.06703 -0.02290 -0.30954 1.17424 0.81401 0.74082 0.56657 0.89893 0.91877 0.85002 0.12695 0.21834 0.24115 1.17419 0.81407 0.73810 0.55916 0.90075 0.91866 0.86596 0.14412 0.19088 0.24558 1.17421 0.81385 0.76967 0.26990 0.87017 0.85171 0.91522 -0.02404 0.07424 0.14149 1.17433 0.81400 0.74955 0.54366 0.83759 0.86672 0.93812 0.17615 0.13596 0.21703 1.17433 0.81387 0.75029 0.55324 0.84016 0.86843 0.93154 0.18339 0.16917 0.12669 1.17424 0.81386 0.77328 0.26759 0.80809 0.95667 0.86360 -0.02190 0.03428 0.14057 1.17429 0.81407 0.74704 0.53449 0.85773 0.88405 0.90950 0.21081 0.16397 0.06890 1.17426 0.81402 0.74557 0.52893 0.85018 0.88091 0.93450 0.19391 0.13287 0.16537 1.17438 0.81398 0.77769 0.26871 0.82752 0.79792 0.94761 0.12001 0.07008 -0.13392 1.17445 0.81398 0.77264 0.59931 0.87410 0.76069 0.92317 0.08009 0.09351 0.16904 1.17428 0.81430 0.74876 0.67863 0.97773 0.96791 0.72188 0.20641 0.21328 0.06148 0.52176 0.22951 0.52556 0.25304 0.51714 0.26331 0.51868 0.23660 0.52204 0.29782 0.52121 0.28094 0.52227 0.25180 0.51938 0.24768 0.51950 0.26686 0.51939 0.26725 0.51951 0.24651 0.51591 0.27996 0.51315 0.24135 0.51416 0.24374 0.51555 0.21331 0.51167 0.21233 0.52103 0.23189 0.52022 0.22413 0.51597 0.23441 0.52070 0.22970 0.52038 0.24603 0.52030 0.24455 0.51664 0.23305 0.51690 0.26123 0.51670 0.25919 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.229365 -0.220482 -0.217603 -0.237004 -0.096603 -0.138350 -0.068755 -0.368919 -0.364097 -0.388228 -0.459816 -0.476864 0.383549 -0.756978 0.184610 0.524031 -0.549802 -0.551483 0.143568 -0.453108 -0.411106 0.189720 -0.364849 -0.420530 0.336009 -0.260978 -0.564651 0.248728 0.221398 0.219557 0.244724 0.180145 0.197848 0.225928 0.232935 0.213646 0.213355 0.233982 0.204125 0.245501 0.242101 0.271136 0.275999 0.247076 0.255655 0.249615 0.249597 0.233591 0.235151 0.250304 0.221876 0.224112 0.00000 -10.01222 -9.97558 -9.96542 -9.96306 -9.95990 -9.95913 -9.95109 -9.91963 -9.91691 -9.91197 -9.91018 -9.90933 -9.90896 -9.90856 -9.90664 -9.90585 -9.90571 -9.90405 -9.90299 -9.89462 -9.89095 -9.87555 -1.02148 -0.96689 -0.96227 -0.93741 -0.84801 -0.78778 -0.77675 -0.74581 -0.71316 -0.68461 -0.68374 -0.67867 -0.67616 -0.65213 -0.64161 -0.61930 -0.61024 -0.58362 -0.56346 -0.56245 -0.55000 -0.53202 -0.51985 -0.51700 -0.49664 -0.48044 -0.47312 -0.46286 -0.45700 -0.44802 -0.44227 -0.43308 -0.42398 -0.41652 -0.41559 -0.41235 -0.40123 -0.39862 -0.39571 -0.39012 -0.37902 -0.37613 -0.37126 -0.36004 -0.35713 -0.35367 -0.34187 -0.33823 -0.33335 -0.33213 -0.32974 -0.32027 -0.31953 -0.31381 -0.31127 -0.30776 -0.30320 -0.29957 -0.29577 -0.29308 -0.28473 -0.27874 -0.27631 -0.27112 -0.26072 -0.23650 -0.22689 -0.20636 -0.18902 -0.16879 -0.16565 -0.04171 -0.03432 -0.02739 -0.01329 0.03237 0.04355 0.05541 0.05915 0.07284 0.07731 0.08790 0.08908 0.09195 0.09458 0.09693 0.10078 0.10549 0.10702 0.11433 0.11895 0.12365 0.12811 0.13241 0.13860 0.14169 0.14796 0.15195 0.15353 0.15910 0.15973 0.16486 0.16755 0.16826 0.17121 0.17460 0.18211 0.18320 0.18507 0.19110 0.19266 0.19986 0.20945 0.21141 0.21667 0.22014 0.22460 0.23002 0.23120 0.23332 0.23765 0.24577 0.24941 0.25325 0.25560 0.25843 0.26740 0.26943 0.27445 0.27686 0.28215 0.28634 0.29037 0.29639 0.29767 0.30416 0.30718 0.31235 0.31433 0.32085 0.32572 0.33260 0.33330 0.34372 0.34660 0.35269 0.35733 0.36264 0.36763 0.36999 0.37572 0.38403 0.38603 0.39084 0.39784 0.39876 0.40037 0.40851 0.41314 0.41986 0.42253 0.42547 0.43124 0.43255 0.44063 0.44534 0.44697 0.45340 0.45624 0.46154 0.46759 0.47197 0.47781 0.49478 0.50236 0.51126 0.51829 0.52427 0.53468 0.54123 0.55593 0.56860 0.57358 0.57760 0.59579 0.60610 0.61132 0.61682 0.62666 0.63022 0.63731 0.65633 0.67015 0.67517 0.71327 0.71898 0.72183 0.74536 0.75636 0.76891 0.78253 0.79447 0.79781 0.81102 0.81931 0.82397 0.84341 0.85461 0.85973 0.87215 0.88252 0.89449 0.89927 0.92022 0.93507 0.93961 0.94532 0.96083 0.96292 0.96932 0.97993 0.98862 0.99474 1.00989 1.01805 1.02343 1.04077 1.04348 1.04671 1.05759 1.06345 1.06817 1.07784 1.08059 1.08808 1.09851 1.11494 1.12849 1.13205 1.14550 1.14750 1.16623 1.17824 1.18426 1.20300 1.20482 1.21311 1.22736 1.23671 1.24690 1.26341 1.28802 1.31107 1.34307 1.36125 1.37492 1.41210 1.44333 1.50499 1.52840 1.53381 1.61882 1.73914 1.77971 1.79138 1.88104 22.28857 22.37210 22.46287 22.49652 22.51202 22.52943 22.54949 22.56841 22.57611 22.58347 22.59474 22.61446 22.63816 22.66140 22.67732 22.68646 22.70549 22.71680 22.73052 22.75671 22.79471 22.79732 31.58453 41.52963 41.55602 41.55999 41.60975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85929 0.94476 0.91995 0.97405 1.15408 1.29540 0.17738 0.35313 0.45322 1.13242 0.85925 0.95345 0.91319 0.96926 1.15038 1.28404 0.19452 0.37259 0.43877 1.13242 0.85924 0.95430 0.91149 1.00602 1.16954 1.22761 0.23472 0.35819 0.41213 1.13233 0.85936 0.94529 0.90185 1.21579 1.15125 1.06168 0.41400 0.34586 0.23912 1.15940 0.83078 0.82979 0.78848 0.95182 1.03636 1.02754 0.12144 0.20133 0.19356 1.17431 0.81396 0.71858 0.62484 0.90737 0.86138 0.85368 0.15459 0.02392 0.00900 1.17449 0.81392 0.74468 0.59753 0.70779 0.86600 0.93777 0.02841 0.05990 0.11241 1.17428 0.81384 0.71278 0.72407 0.86039 0.86783 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1.17438 0.81393 0.74946 0.57874 0.85686 0.84562 0.91072 0.18218 0.16018 0.11628 1.17438 0.81392 0.76956 0.33425 0.78981 0.93277 0.84092 -0.01685 0.00813 0.14207 1.17434 0.81409 0.74795 0.55457 0.86769 0.86490 0.89492 0.20172 0.16466 0.07864 1.17431 0.81410 0.74461 0.53846 0.85317 0.86356 0.92130 0.15243 0.15200 0.16626 1.17448 0.81402 0.77561 0.32788 0.81927 0.78039 0.92707 0.09079 0.07518 -0.10117 1.17462 0.81398 0.77635 0.61784 0.82956 0.76058 0.90295 0.06185 0.10398 0.16538 1.17435 0.81432 0.74820 0.68671 0.97137 0.93855 0.72506 0.21136 0.19562 0.07239 0.51775 0.23936 0.51379 0.25349 0.51248 0.26314 0.51530 0.23216 0.51249 0.31444 0.51377 0.28568 0.51859 0.25843 0.51499 0.25499 0.51448 0.27868 0.51563 0.26877 0.51610 0.25765 0.51149 0.28777 0.50841 0.24502 0.50999 0.24802 0.51119 0.22341 0.50743 0.21998 0.51682 0.24867 0.51449 0.23216 0.51193 0.23974 0.51575 0.24491 0.51513 0.24595 0.51436 0.25755 0.51312 0.24226 0.51184 0.26833 0.51165 0.26646 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.263607 -0.267866 -0.265660 -0.266528 -0.140500 -0.141617 -0.042908 -0.358055 -0.338041 -0.395164 -0.455241 -0.453871 0.358964 -0.745563 0.186341 0.480530 -0.530224 -0.532300 0.158308 -0.421488 -0.388346 0.211052 -0.363484 -0.380203 0.316496 -0.207107 -0.537942 0.242895 0.232716 0.224380 0.252547 0.173073 0.200555 0.222978 0.230020 0.206834 0.215599 0.226254 0.200742 0.246576 0.241990 0.265396 0.272586 0.234513 0.253346 0.248335 0.239333 0.238921 0.228085 0.244628 0.219828 0.221891 0.00000 -6.55449884e-01 -2.94172720e-01 4.18415268e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6660 -0.7477 1.0635 2.1132 -147.6865 -158.6812 -148.8787 -4.6039 -4.6219 -8.0649 4.0623 -6.9324 2.8701 -4.6039 -4.6219 -8.0649 136.6257 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0.000005377 0.000008131 -0.000004968 0.000010125 0.000000860 0.000000416 0.000011162 0.000000745 0.000005557 0.000001756 -0.000004891 -0.000005876 0.000006360 0.000002663 -0.000018978 0.000003418 -0.000002032 -0.000002318 0.000002354 -0.000000492 0.000005283 -0.000001197 -0.000006638 -0.000008143 -0.000004581 -0.000037754 -0.000025952 -0.000014127 -0.000000084 0.000008313 -0.000012978 0.000004063 -0.000002075 0.000002243 0.000002875 -0.000000080 -0.000001099 -0.000000317 0.000001525 -0.000000140 -0.000003682 -0.000008216 0.000006475 -0.000011977 -0.000010565 0.000000385 -0.000007431 -0.000001771 0.000001617 0.000010560 0.000005864 0.000004748 0.000011245 -0.000005163 -0.000013792 0.000003010 0.000017763 -0.000004701 0.000005723 -0.000006039 0.000014536 -0.000008488 -0.000000016 0.000008527 0.000003125 0.000001825 -0.000001599 -0.000001152 0.000003443 0.000002720 0.000002137 0.000000341 -0.000001800 -0.000001804 -0.000000267 -0.000003013 0.000001582 -0.000001086 0.000000127 -0.000001710 0.000002057 -0.000000387 -0.000002349 0.000002243 -0.000000005 -0.000002768 0.000001385 -0.000001640 -0.000003461 -0.000002792 0.000001948 0.000001394 -0.000011596 0.000012636 -0.000000376 -0.000004458 0.000008385 -0.000004395 0.000000530 -0.000002885 -0.000003007 0.000001408 0.000000153 -0.000001676 0.000000405 -0.000001025 342.23969999999974 AuxInfo=1/0/N:14,27,11,12,20,21,23,24,9,10,17,18,26,6,16,25,13,15,19,22,8,7,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52OOOONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s6;s5;s5;s9;s10s11;s8;s6;s1s13;s8;s13;s15;s2s17;s16;s16;s3s18s19;s20;s21;s4s23s24;s2s3;s4;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s17;s18;s20;s21;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000146594 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.23969999999974 0 1 AuxInfo=1/0/N:14,27,11,12,20,21,23,24,9,10,17,18,26,6,16,25,13,15,19,22,8,7,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52OOOONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s6;s5;s5;s9;s10s11;s8;s6;s1s13;s8;s13;s15;s2s17;s16;s16;s3s18s19;s20;s21;s4s23s24;s2s3;s4;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s17;s18;s20;s21;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6456.inp" -scrdir="/scratch/" chk=000146594-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 000146594 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000334 0.000082 0.075128 0.024034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.603393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2474.3935899322 320 748 320 98 98 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 52 52 52 1.00e+00 60 F C22H25NO4 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 0 342.23969999999974 AuxInfo=1/0/N:14,27,11,12,20,21,23,24,9,10,17,18,26,6,16,25,13,15,19,22,8,7,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52OOOONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5s6;s6;s5;s5;s9;s10s11;s8;s6;s1s13;s8;s13;s15;s2s17;s16;s16;s3s18s19;s20;s21;s4s23s24;s2s3;s4;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s17;s18;s20;s21;s23;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1736928 0.1489142 0.0930456 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= 22578 NPrTT= 115123 LenC2= 18920 LenP2D= 57910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.36D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 300 303 304 304 305 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1206.99689120293 -1207.10420371430 -0.107312511373 -1207.32336097566 -0.219157261359 -1207.32214909085 0.001211884814 -1207.36395561911 -0.041806528270 -1207.36599398817 -0.002038369051 -1207.36609788150 -0.000103893334 -1207.36612107867 -0.000023197166 -1207.36644086576 -0.000319787098 -1207.36645008109 -0.000009215325 -1207.36644509577 0.000004985313 -1207.36645158873 -0.000006492952 -1207.36645177918 -0.000000190453 -1207.36645178054 -0.000000001355 -1207.36645178073 -0.000000000197 -1207.36645178079 -0.000000000063 -1207.36645178087 -0.000000000074 -1207.36645178 17 1.201487152204e+03 -7.763698817817e+03 2.880451623900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330226 IEndB= 330226 NGot= 939524096 MDV= 939313231 LenX= 939313231 LenY= 939210390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523252 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.83D+02 8.23D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.66D+02 3.11D+00. 156 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 7.47D-01 6.92D-02. 156 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 8.47D-04 2.57D-03. 102 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.18D-07 2.38D-05. 10 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 9.80D-12 3.51D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 3.93D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 739 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.044 -5.316 263.562 -14.611 -1.419 207.769 504.314 -24.573 442.001 -55.438 18.140 406.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10653.300S 2017-07-20T21:19:07.000+02:00 -18.80552 -18.80295 -18.79173 -18.77981 -13.98862 -10.01222 -9.97559 -9.96542 -9.96306 -9.95990 -9.95914 -9.95108 -9.91964 -9.91692 -9.91197 -9.91019 -9.90934 -9.90896 -9.90857 -9.90664 -9.90585 -9.90571 -9.90405 -9.90299 -9.89463 -9.89095 -9.87556 -1.02148 -0.96688 -0.96227 -0.93741 -0.84803 -0.78779 -0.77676 -0.74581 -0.71317 -0.68460 -0.68374 -0.67867 -0.67616 -0.65214 -0.64161 -0.61930 -0.61024 -0.58363 -0.56346 -0.56246 -0.55000 -0.53202 -0.51986 -0.51701 -0.49664 -0.48044 -0.47313 -0.46287 -0.45700 -0.44803 -0.44228 -0.43308 -0.42398 -0.41652 -0.41559 -0.41235 -0.40123 -0.39862 -0.39571 -0.39012 -0.37902 -0.37612 -0.37125 -0.36004 -0.35714 -0.35367 -0.34188 -0.33823 -0.33334 -0.33213 -0.32974 -0.32027 -0.31953 -0.31381 -0.31127 -0.30777 -0.30321 -0.29957 -0.29577 -0.29308 -0.28473 -0.27873 -0.27631 -0.27112 -0.26072 -0.23651 -0.22689 -0.20636 -0.18901 -0.16880 -0.16567 -0.04171 -0.03432 -0.02738 -0.01329 0.03237 0.04356 0.05540 0.05915 0.07282 0.07730 0.08789 0.08908 0.09195 0.09458 0.09692 0.10078 0.10548 0.10701 0.11432 0.11895 0.12364 0.12811 0.13241 0.13860 0.14169 0.14796 0.15194 0.15353 0.15910 0.15973 0.16486 0.16755 0.16825 0.17121 0.17460 0.18210 0.18320 0.18507 0.19110 0.19267 0.19986 0.20945 0.21142 0.21666 0.22013 0.22459 0.23002 0.23120 0.23330 0.23764 0.24576 0.24940 0.25324 0.25559 0.25843 0.26740 0.26943 0.27446 0.27685 0.28216 0.28634 0.29037 0.29640 0.29766 0.30415 0.30719 0.31234 0.31431 0.32084 0.32570 0.33260 0.33329 0.34372 0.34659 0.35269 0.35732 0.36264 0.36762 0.36997 0.37570 0.38403 0.38602 0.39085 0.39785 0.39874 0.40037 0.40851 0.41314 0.41985 0.42253 0.42546 0.43122 0.43255 0.44064 0.44533 0.44697 0.45340 0.45625 0.46153 0.46758 0.47196 0.47781 0.49477 0.50236 0.51124 0.51828 0.52425 0.53468 0.54122 0.55592 0.56861 0.57357 0.57758 0.59578 0.60609 0.61130 0.61681 0.62666 0.63021 0.63729 0.65630 0.67012 0.67512 0.71329 0.71899 0.72182 0.74536 0.75636 0.76891 0.78254 0.79447 0.79779 0.81102 0.81931 0.82397 0.84341 0.85462 0.85973 0.87211 0.88251 0.89453 0.89927 0.92023 0.93507 0.93960 0.94528 0.96082 0.96291 0.96931 0.97993 0.98862 0.99474 1.00989 1.01806 1.02339 1.04078 1.04347 1.04671 1.05760 1.06344 1.06818 1.07784 1.08058 1.08808 1.09852 1.11494 1.12848 1.13205 1.14549 1.14750 1.16622 1.17824 1.18426 1.20299 1.20483 1.21311 1.22736 1.23671 1.24689 1.26341 1.28803 1.31106 1.34306 1.36124 1.37492 1.41210 1.44333 1.50498 1.52839 1.53380 1.61881 1.73914 1.77971 1.79137 1.88105 22.28857 22.37210 22.46287 22.49651 22.51202 22.52943 22.54949 22.56841 22.57611 22.58347 22.59473 22.61445 22.63815 22.66140 22.67732 22.68645 22.70548 22.71680 22.73052 22.75670 22.79471 22.79732 31.58449 41.52963 41.55602 41.56000 41.60976 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.263581 -0.267867 -0.265670 -0.266535 -0.140715 -0.141648 -0.042845 -0.358378 -0.337885 -0.395098 -0.455283 -0.453832 0.359005 -0.745618 0.186303 0.480870 -0.530200 -0.532161 0.158266 -0.421493 -0.388549 0.211053 -0.363476 -0.380349 0.316548 -0.207193 -0.537905 0.242934 0.232694 0.224431 0.252521 0.173068 0.200561 0.222998 0.230040 0.206840 0.215592 0.226247 0.200756 0.246620 0.242000 0.265387 0.272569 0.234545 0.253351 0.248355 0.239359 0.238936 0.228114 0.244631 0.219811 0.221872 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.263581 -0.267867 -0.265670 -0.266535 -0.140715 0.101286 0.189849 -0.133947 0.087705 0.028461 -0.018402 -0.011993 0.359005 -0.056242 0.186303 0.480870 -0.264813 -0.259592 0.158266 -0.186948 -0.135199 0.211053 -0.115120 -0.140990 0.316548 0.259857 0.148409 0.00000 -6.78047130e-01 2.73234790e-01 -3.95834063e-01 3.08044021e+02 -5.31585825e+00 2.63562289e+02 -1.46107421e+01 -1.41908729e+00 2.07769323e+02 -3.5855 0.0003 0.0006 0.0007 1.7082 5.5122 26.0467 32.1721 33.8794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0178 32.0947 33.7888 41.1286 46.8438 65.1147 82.6687 95.9219 103.9701 112.2531 117.5890 153.0094 167.0147 177.6218 183.8356 191.2024 227.0026 230.6981 242.1703 251.0631 264.3883 279.0345 292.5338 324.1410 351.7868 367.2095 383.0172 414.1832 440.5893 449.8394 462.8555 493.9609 536.8948 545.5072 581.6561 595.0098 617.9229 631.3405 642.9829 674.1496 676.6669 699.7265 710.7119 728.3384 744.4857 755.7049 774.5673 790.6291 802.7386 818.2466 827.5862 836.2084 840.9921 852.5671 857.4983 861.0977 880.1081 889.5330 903.6721 906.4666 946.2603 959.7025 964.6875 968.0040 973.1070 982.2272 989.0417 1004.1786 1007.7706 1058.7375 1065.7393 1074.3740 1094.4251 1099.0835 1110.1784 1112.0534 1121.5754 1128.2826 1133.1692 1147.7800 1155.4108 1161.9386 1170.1028 1181.0173 1190.4017 1199.7329 1202.0751 1207.6600 1227.4148 1229.4270 1240.8011 1247.4371 1254.4696 1264.1888 1285.8410 1296.4504 1298.5907 1307.8430 1321.9975 1326.6390 1340.2943 1349.2279 1359.5176 1371.4450 1381.5686 1391.4665 1413.6741 1415.8515 1429.6192 1435.8386 1462.9272 1465.4240 1465.4775 1466.7889 1472.7623 1479.0016 1482.5091 1483.9321 1487.0045 1498.8339 1500.9646 1582.2369 1621.3692 1622.5999 1630.6540 2814.2774 2850.2629 2867.5427 2957.7572 2972.5979 2987.3781 2987.6779 3011.5854 3012.5331 3024.1242 3033.2190 3044.7621 3068.1006 3081.6503 3085.4239 3094.5401 3094.6135 3112.6561 3112.8043 3123.8531 3131.6226 3159.1631 3159.6332 3164.2360 3191.4065 4.9340 3.2651 2.6919 4.9987 3.2655 2.9005 2.7438 3.9306 2.8705 2.9614 4.3472 3.6459 3.4121 1.4662 2.5696 3.9225 2.2978 1.5405 5.4775 3.3334 4.4581 4.7968 3.2477 3.3197 5.8796 4.8264 5.6999 2.9671 3.5936 4.4430 5.3569 3.8218 4.5613 3.1954 5.2854 4.1623 2.6039 6.5510 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