Gaussian 09 GINC-KIMIK2035 CBGUSER 000099411 EM64L-G09RevD.01 28-Jun-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 255.14376099999987 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:18.1,19.4/rA:54P4OO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1748.inp" -scrdir="/scratch/" chk=000099411.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 000099411 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 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 44 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 45 46 19 47 48 49 50 51 52 53 54 1.6105 1.4887 1.8064 1.7705 0.9809 1.5229 1.0957 1.0957 1.5229 1.0963 1.0957 1.5295 1.0965 1.0964 1.5296 1.0962 1.0964 1.5298 1.0968 1.0967 1.5299 1.0968 1.0968 1.5297 1.0969 1.0968 1.5295 1.0968 1.0968 1.5297 1.0967 1.0968 1.5297 1.0968 1.0968 1.5284 1.0969 1.0969 1.5285 1.0968 1.0968 1.5204 1.0963 1.0961 1.5205 1.0962 1.0962 1.0948 1.0947 1.0945 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 20 1 1 1 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 13 13 13 17 17 42 14 14 14 18 18 45 15 15 15 19 19 47 16 16 16 49 49 50 17 17 17 52 52 53 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 44 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 45 46 45 46 46 19 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 114.988 102.4157 103.8567 113.2154 115.1457 105.889 119.2607 113.6924 107.8577 108.5496 109.2293 110.1722 107.1095 113.6942 108.1775 109.4941 108.6623 109.9298 106.6231 112.1901 109.1128 109.2209 109.8545 109.8071 106.4881 112.1893 109.2552 109.2917 109.7195 109.7142 106.5066 111.2623 109.4571 109.6152 109.6655 109.574 107.1765 111.2635 109.4732 109.6294 109.66 109.5518 107.1726 111.3243 109.6529 109.4756 109.4724 109.6716 107.1506 111.325 109.6468 109.477 109.472 109.6742 107.1524 111.3271 109.633 109.4865 109.6408 109.5043 107.1554 111.3306 109.6454 109.4909 109.64 109.4937 107.146 111.3221 109.6625 109.491 109.4818 109.6598 107.1294 111.325 109.6649 109.488 109.479 109.6577 107.1321 111.5038 109.8648 109.8675 109.0707 109.2092 107.2222 111.5057 109.8616 109.8628 109.0801 109.2084 107.2194 110.9899 111.0086 110.2632 108.3081 108.0849 108.0802 110.9911 111.0041 110.2583 108.3107 108.0931 108.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 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 44 44 44 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 -61.9772 174.7988 64.7366 71.4847 -167.2338 -51.5034 -52.9232 68.3583 -175.9113 -179.9952 -58.7137 57.0167 -172.5149 -51.7247 64.1018 -45.9002 74.89 -169.2835 79.9998 -159.21 -43.3835 179.6605 -58.3647 57.6705 59.1479 -178.8773 -62.8421 -58.245 63.7298 179.765 179.6577 -58.4401 57.7365 59.1399 -178.9579 -62.7813 -57.1971 64.7052 -179.1182 179.0759 -59.5617 57.7222 57.525 178.8874 -63.8287 -59.2688 62.0936 179.3775 179.0769 -59.5561 57.7408 57.4399 178.807 -63.8962 -59.2434 62.1237 179.4205 178.4357 57.1437 -60.1414 57.1951 -64.0969 178.6179 -60.1866 178.5215 61.2363 178.4362 57.1484 -60.1362 57.1783 -64.1095 178.6058 -60.1824 178.5298 61.2452 178.6256 -59.8822 57.4036 -59.9772 61.515 178.8008 57.317 178.8092 -63.905 178.6261 -59.872 57.4123 -59.9842 61.5177 178.802 57.3135 178.8154 -63.9003 -178.6446 -57.3359 59.9383 59.8677 -178.8236 -61.5493 -57.4331 63.8757 -178.8501 -178.643 -57.3343 59.9428 59.8519 -178.8394 -61.5622 -57.4308 63.8779 -178.845 -178.6461 -57.5988 60.1302 59.9398 -179.0129 -61.284 -57.3275 63.7198 -178.5512 -178.652 -57.5939 60.1271 59.9308 -179.011 -61.2901 -57.3368 63.7213 -178.5577 -60.2048 60.3093 -179.9447 178.2859 -61.2001 58.546 61.4015 -178.0844 -58.3384 -60.1961 60.319 -179.9438 178.291 -61.1939 58.5433 61.405 -178.0799 -58.3427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 324 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 54 54 54 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= 17766 NPrTT= 85581 LenC2= 12402 LenP2D= 36751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.32D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00150 0.00336 0.00372 0.00373 0.00374 0.00375 0.00377 0.00381 0.00386 0.00391 0.00397 0.00449 0.00465 0.00494 0.00496 0.01589 0.03465 0.03472 0.03475 0.03476 0.03483 0.03490 0.03514 0.03529 0.03549 0.03554 0.03662 0.03679 0.03847 0.04041 0.04760 0.04819 0.04820 0.04823 0.04824 0.04825 0.04830 0.04839 0.04868 0.04875 0.04887 0.04899 0.05024 0.05206 0.05310 0.05541 0.05542 0.05616 0.05618 0.08241 0.08247 0.08371 0.08383 0.08409 0.08427 0.08440 0.08444 0.08448 0.08461 0.08463 0.08469 0.08488 0.08685 0.08977 0.10544 0.11072 0.12117 0.12170 0.12221 0.12259 0.12269 0.12274 0.12278 0.12283 0.12292 0.12295 0.12302 0.12311 0.12379 0.12494 0.13946 0.16000 0.16001 0.16001 0.16002 0.16008 0.16057 0.17936 0.21574 0.21831 0.21900 0.21904 0.21907 0.21909 0.21909 0.21912 0.21915 0.21936 0.21952 0.21977 0.22325 0.22779 0.24748 0.27556 0.29440 0.29444 0.29454 0.29457 0.29465 0.29482 0.29509 0.29555 0.29567 0.29896 0.30018 0.30242 0.30326 0.31295 0.32259 0.34025 0.34030 0.34031 0.34033 0.34035 0.34036 0.34039 0.34039 0.34041 0.34041 0.34043 0.34044 0.34047 0.34050 0.34052 0.34055 0.34086 0.34089 0.34091 0.34100 0.34107 0.34112 0.34125 0.34133 0.34139 0.34202 0.34254 0.34274 0.34275 0.34278 0.34291 0.34295 0.34392 0.37898 0.51434 0.70518 RFO step: Lambda=-1.11888470D-08. 1 2 3 0.00071929 0.00000106 0.00000000 0.00000021 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 3.33518 3.03619 3.54727 3.54624 1.87279 2.91513 2.09117 2.08957 2.91755 2.08979 2.08955 2.92168 2.09304 2.09318 2.92189 2.09641 2.09351 2.92026 2.09803 2.09788 2.92025 2.09726 2.09763 2.92062 2.09727 2.09763 2.92016 2.09722 2.09804 2.92007 2.09830 2.09839 2.92034 2.09811 2.09832 2.92155 2.09821 2.09805 2.92101 2.09829 2.09798 2.91763 2.09642 2.09643 2.91787 2.09634 2.09636 2.09103 2.09098 2.08942 2.09102 2.09095 2.08931 1.97570 1.75591 1.77662 2.01691 2.00680 1.90142 1.95090 1.95813 1.86688 1.86747 1.93312 1.94287 1.89185 1.97057 1.84793 1.87329 1.93417 1.95381 1.87834 1.95454 1.90458 1.90834 1.91205 1.91644 1.86572 1.95363 1.92260 1.90744 1.90369 1.91155 1.86269 1.96808 1.91035 1.91095 1.90725 1.90648 1.85744 1.97174 1.90466 1.91257 1.90625 1.90841 1.85664 1.97539 1.90791 1.90703 1.90796 1.90675 1.85493 1.97412 1.90685 1.90911 1.90778 1.90721 1.85498 1.97757 1.90780 1.90680 1.90708 1.90624 1.85430 1.97867 1.90709 1.90786 1.90588 1.90619 1.85400 1.97739 1.90820 1.90894 1.90569 1.90581 1.85373 1.97714 1.90859 1.90819 1.90604 1.90605 1.85377 1.97196 1.90496 1.90461 1.91251 1.91190 1.85417 1.97256 1.90519 1.90512 1.91141 1.91174 1.85404 1.93663 1.93716 1.94718 1.87755 1.88139 1.88111 1.93731 1.93680 1.94672 1.87770 1.88124 1.88126 -0.11147 -2.27405 2.05234 1.23886 -2.92121 -0.89677 -0.89505 1.22806 -3.03068 3.09772 -1.06235 0.96209 3.12260 -1.04135 0.96120 -1.01789 1.10134 3.10390 1.27794 -2.88601 -0.88346 3.07298 -1.09021 0.94482 0.98822 3.10821 -1.13994 -1.11798 1.00202 3.03705 3.04336 -1.11856 0.92263 0.97369 3.09495 -1.14705 -1.12346 0.99780 3.03899 3.11959 -1.03664 0.99320 1.00390 3.13085 -1.12249 -1.04009 1.08686 3.11671 3.13680 -1.02230 1.00427 1.00469 3.12877 -1.12784 -1.02802 1.09607 3.12264 -3.14102 1.01110 -1.01214 1.01346 -1.11760 -3.14084 -1.01210 3.14001 1.11677 3.13521 1.00599 -1.01787 1.01202 -1.11719 -3.14106 -1.01312 3.14086 1.11699 3.13194 -1.01990 1.00240 -1.02021 1.11114 3.13344 1.00290 3.13425 -1.12664 -3.14011 -1.01007 1.01207 -1.01142 1.11862 3.14076 1.01190 -3.14124 -1.11911 -3.13757 -1.00785 1.01519 1.01387 -3.13959 -1.11656 -1.00772 1.12201 -3.13814 -3.14121 -1.01092 1.01197 1.01126 3.14155 -1.11875 -1.00928 1.12101 -3.13929 3.13914 -1.01160 1.00774 1.00802 3.14046 -1.12339 -1.01187 1.12056 3.13991 -3.14101 -1.00940 1.01020 1.01046 -3.14111 -1.12152 -1.00980 1.12181 3.14141 -1.04177 1.04494 -3.14001 3.11321 -1.08326 1.01498 1.08554 -3.11094 -1.01269 -1.04616 1.04095 3.13883 3.10890 -1.08717 1.01071 1.08210 -3.11397 -1.01609 -0.00002 0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00000 0.00003 -0.00025 -0.00027 -0.00024 -0.00027 -0.00028 -0.00025 -0.00024 -0.00026 -0.00023 -0.00013 -0.00015 -0.00014 -0.00011 -0.00012 -0.00011 -0.00012 -0.00014 -0.00012 -0.00028 -0.00029 -0.00029 -0.00027 -0.00028 -0.00028 -0.00029 -0.00029 -0.00029 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00005 -0.00002 -0.00025 -0.00026 -0.00023 -0.00023 -0.00024 -0.00022 -0.00026 -0.00026 -0.00024 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 3.33508 3.03627 3.54727 3.54633 1.87280 2.91508 2.09114 2.08959 2.91752 2.08978 2.08953 2.92171 2.09302 2.09318 2.92192 2.09640 2.09352 2.92025 2.09802 2.09787 2.92024 2.09725 2.09762 2.92063 2.09727 2.09761 2.92017 2.09721 2.09804 2.92006 2.09829 2.09838 2.92033 2.09810 2.09831 2.92156 2.09820 2.09804 2.92101 2.09828 2.09797 2.91762 2.09641 2.09642 2.91787 2.09633 2.09635 2.09102 2.09097 2.08942 2.09101 2.09095 2.08930 1.97556 1.75584 1.77670 2.01723 2.00673 1.90126 1.95082 1.95832 1.86694 1.86722 1.93314 1.94285 1.89183 1.97049 1.84788 1.87329 1.93418 1.95386 1.87841 1.95455 1.90457 1.90839 1.91203 1.91641 1.86572 1.95369 1.92257 1.90746 1.90365 1.91151 1.86272 1.96806 1.91037 1.91093 1.90726 1.90648 1.85745 1.97170 1.90466 1.91258 1.90627 1.90841 1.85667 1.97540 1.90790 1.90702 1.90796 1.90674 1.85495 1.97413 1.90683 1.90910 1.90779 1.90721 1.85499 1.97755 1.90780 1.90682 1.90706 1.90625 1.85432 1.97865 1.90710 1.90787 1.90588 1.90619 1.85402 1.97738 1.90819 1.90894 1.90569 1.90582 1.85375 1.97714 1.90858 1.90818 1.90605 1.90605 1.85378 1.97195 1.90497 1.90462 1.91249 1.91189 1.85418 1.97255 1.90520 1.90512 1.91141 1.91173 1.85405 1.93663 1.93716 1.94718 1.87756 1.88139 1.88111 1.93731 1.93679 1.94672 1.87771 1.88124 1.88126 -0.11165 -2.27449 2.05206 1.23794 -2.92195 -0.89762 -0.89592 1.22738 -3.03147 3.09682 -1.06307 0.96126 3.12219 -1.04183 0.96077 -1.01845 1.10071 3.10332 1.27763 -2.88640 -0.88379 3.07367 -1.08954 0.94552 0.98869 3.10866 -1.13946 -1.11749 1.00248 3.03754 3.04299 -1.11897 0.92225 0.97343 3.09466 -1.14731 -1.12384 0.99739 3.03861 3.11971 -1.03651 0.99335 1.00403 3.13099 -1.12233 -1.03992 1.08704 3.11690 3.13662 -1.02249 1.00411 1.00454 3.12861 -1.12797 -1.02816 1.09592 3.12252 -3.14078 1.01134 -1.01191 1.01369 -1.11738 -3.14063 -1.01190 3.14022 1.11697 3.13521 1.00600 -1.01787 1.01205 -1.11716 -3.14103 -1.01313 3.14085 1.11698 3.13197 -1.01991 1.00242 -1.02019 1.11112 3.13345 1.00294 3.13425 -1.12661 -3.14036 -1.01034 1.01183 -1.01169 1.11834 3.14050 1.01166 -3.14150 -1.11934 -3.13770 -1.00799 1.01506 1.01376 -3.13971 -1.11667 -1.00784 1.12187 -3.13826 -3.14149 -1.01120 1.01168 1.01098 3.14127 -1.11903 -1.00957 1.12072 -3.13958 3.13912 -1.01165 1.00772 1.00802 3.14043 -1.12338 -1.01190 1.12052 3.13989 -3.14126 -1.00965 1.00997 1.01023 -3.14135 -1.12173 -1.01006 1.12155 3.14117 -1.04177 1.04495 -3.14000 3.11322 -1.08324 1.01499 1.08555 -3.11091 -1.01268 -1.04627 1.04085 3.13872 3.10879 -1.08728 1.01059 1.08199 -3.11408 -1.01621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000004 0.004876 0.000719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.523298e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 44 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 45 46 19 47 48 49 50 51 52 53 54 1.7649 1.6067 1.8771 1.8766 0.991 1.5426 1.1066 1.1058 1.5439 1.1059 1.1057 1.5461 1.1076 1.1077 1.5462 1.1094 1.1078 1.5453 1.1102 1.1102 1.5453 1.1098 1.11 1.5455 1.1098 1.11 1.5453 1.1098 1.1102 1.5452 1.1104 1.1104 1.5454 1.1103 1.1104 1.546 1.1103 1.1102 1.5457 1.1104 1.1102 1.5439 1.1094 1.1094 1.5441 1.1093 1.1093 1.1065 1.1065 1.1057 1.1065 1.1065 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 6 20 1 1 1 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 12 12 12 16 16 40 13 13 13 17 17 42 14 14 14 18 18 45 15 15 15 19 19 47 16 16 16 49 49 50 17 17 17 52 52 53 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 44 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 45 46 45 46 46 19 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 113.1994 100.6064 101.7927 115.5605 114.9811 108.9433 111.7785 112.1929 106.9643 106.9983 110.7594 111.318 108.3949 112.9054 105.8786 107.3313 110.8199 111.9451 107.6212 111.987 109.1243 109.34 109.5522 109.8042 106.8977 111.9347 110.1569 109.2883 109.0735 109.5236 106.7241 112.7629 109.4551 109.4894 109.2775 109.2331 106.4234 112.9725 109.1291 109.5823 109.2202 109.3439 106.3777 113.1815 109.3151 109.2647 109.318 109.2486 106.2797 113.1087 109.2546 109.384 109.3079 109.2749 106.2823 113.3062 109.3089 109.2519 109.2677 109.2194 106.2436 113.3697 109.2683 109.3121 109.1988 109.2169 106.2267 113.2963 109.3316 109.3742 109.1878 109.1948 106.2111 113.2815 109.3543 109.3315 109.2082 109.2084 106.2131 112.9848 109.1463 109.126 109.5786 109.5438 106.2359 113.0195 109.1595 109.1551 109.5159 109.5347 106.2284 110.9605 110.9913 111.5654 107.5758 107.7958 107.7798 110.9996 110.9704 111.5391 107.5844 107.7872 107.7885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 14 14 14 45 45 45 46 46 46 15 15 15 47 47 47 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 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 44 44 44 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 -6.3867 -130.2932 117.5902 70.9812 -167.3733 -51.3814 -51.2828 70.3627 -173.6454 177.4863 -60.8681 55.1238 178.9117 -59.6652 55.0727 -58.3208 63.1023 177.8402 73.2205 -165.3564 -50.6185 176.0685 -62.4646 54.1344 56.6206 178.0874 -65.3135 -64.0556 57.4112 174.0103 174.3717 -64.0886 52.8626 55.7881 177.3277 -65.721 -64.3697 57.17 174.1212 178.7394 -59.3952 56.9062 57.5191 179.3846 -64.314 -59.5927 62.2728 178.5741 179.7255 -58.5735 57.5405 57.5643 179.2654 -64.6207 -58.9009 62.8001 178.914 -179.9671 57.9317 -57.9915 58.0672 -64.034 -179.9571 -57.9893 179.9095 63.9864 179.6342 57.6392 -58.3198 57.9845 -64.0105 -179.9695 -58.0472 179.9578 63.9988 179.4468 -58.4361 57.4331 -58.4536 63.6635 179.5327 57.4621 179.5792 -64.5515 -179.9153 -57.8728 57.9871 -57.9502 64.0923 179.9521 57.9776 -179.9799 -64.12 -179.7696 -57.7453 58.1661 58.0903 -179.8855 -63.974 -57.7378 64.2864 -179.8021 -179.9781 -57.9212 57.9814 57.9407 179.9976 -64.0998 -57.8275 64.2294 -179.868 179.8598 -57.9607 57.7392 57.7553 179.9348 -64.3652 -57.9759 64.2036 179.9035 -179.9665 -57.8342 57.8801 57.8951 -179.9726 -64.2583 -57.8574 64.275 179.9893 -59.6892 59.8705 -179.909 178.3737 -62.0665 58.1539 62.1967 -178.2435 -58.0231 -59.9404 59.6422 179.8418 178.1271 -62.2903 57.9093 62.0 -178.4174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.14376099999987 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:18.1,19.4/rA:54P4OO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4591397 0.0635526 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-0.03612 0.27152 -0.01034 0.01798 0.25151 -0.54383 -0.03124 -0.22931 -0.25208 -0.78028 -0.03871 -0.07001 -0.12373 -0.24285 -0.15938 0.47489 0.18065 -0.05884 -0.16499 -0.04595 -0.21063 -0.10206 -0.11243 -0.22534 -0.20519 -0.04439 0.10751 0.06519 -0.02544 0.15998 -0.22686 0.01840 0.30238 0.59707 -0.25171 -0.49798 -0.75099 -0.41043 -0.58587 0.33354 -0.14136 -0.05145 0.66946 -0.12792 -0.24598 -0.28543 0.24102 -0.09721 -0.08474 -0.20748 -0.82290 0.52033 -0.41105 -0.66332 -1.28295 0.05556 -1.13055 0.66788 0.02415 0.18403 0.11009 -0.10113 0.21352 0.18626 -0.33434 -0.34913 -0.04785 -0.03792 -0.02796 0.03189 0.01932 -0.05445 0.30572 -0.07877 -0.25425 -0.05314 0.39526 -0.13499 -0.13227 -0.02202 -0.06784 0.01386 -0.03650 -0.02509 -0.00401 -0.00583 -0.00794 -0.01315 -0.04575 0.00489 -0.04980 -0.01846 -0.05653 -0.04206 0.07079 0.05659 -0.07594 -0.02958 0.03471 -0.00299 -0.00694 -0.01556 -0.00058 -0.00199 0.00020 0.00074 -0.00264 -0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00001 -0.00004 -0.00001 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-0.05045 -0.04236 -0.01707 0.01981 -0.04468 0.02747 -0.00253 -0.00410 0.00446 -0.02420 0.04000 0.01279 0.01094 -0.01421 -0.02257 -0.01666 -0.03893 -0.07423 -0.00822 0.02583 0.01450 -0.00560 0.02076 0.02176 0.07267 0.02913 -0.07775 -0.02571 0.02557 -0.03437 -0.00835 -0.00727 0.00303 -0.00859 -0.02702 -0.04955 0.00423 0.01083 -0.02798 -0.00028 -0.02573 -0.01418 -0.00142 0.00001 -0.01727 -0.03150 0.00902 -0.01141 -0.01803 0.02146 0.00729 0.01921 0.02465 -0.04468 -0.04494 0.01237 -0.02711 -0.01408 -0.05115 -0.01076 -0.08325 -0.01019 0.01830 0.02459 -0.01860 0.02607 0.02110 0.03741 -0.07995 -0.07232 0.03942 0.09610 0.15052 0.05680 0.11433 -0.06469 0.04802 0.03174 -0.03423 0.01986 -0.03175 0.14455 0.04874 0.00273 0.01639 0.12442 0.00956 -0.03992 0.01366 0.01320 -1.04537 0.01080 0.04489 0.01281 -0.00259 -0.05677 -0.12996 0.20455 0.27614 0.00512 0.20638 0.08275 0.39229 -0.06230 0.04179 0.70070 -0.01031 -0.17807 -0.35442 0.11025 0.01835 -0.23447 -0.11862 0.05967 0.18025 0.02122 0.06691 -0.00816 0.01258 -0.00218 0.00049 -0.00039 0.00278 0.00632 0.01220 -0.00149 0.00721 0.00245 0.00513 0.00367 -0.00499 -0.00382 0.00570 0.00243 -0.00207 -0.00009 -0.00056 0.00217 -0.00005 0.00031 0.00021 -0.00022 0.00116 0.00004 0.00003 -0.00003 0.00021 0.00036 -0.00009 0.00029 0.00004 0.00027 0.00002 0.00085 -0.00052 0.00053 0.00000 0.00000 0.00001 0.00001 0.00308 0.00000 0.00051 0.00012 -0.00012 0.00016 -0.00032 0.00038 -0.00337 0.00097 -0.00154 0.00032 0.00243 0.00263 0.00706 -0.00611 0.01049 0.01043 -0.01196 0.01148 0.00736 -0.00890 -0.00563 0.01649 -0.00074 -0.00181 -0.00104 0.00107 -0.00049 0.00197 -0.00413 0.00811 0.00076 -0.00755 0.08868 0.00452 0.01275 -0.04624 0.00751 -0.04739 -0.00177 -0.02951 0.08742 0.04376 0.00070 0.05536 0.02581 -0.01367 -0.01121 -0.06056 -0.01903 0.03382 -0.01218 -0.02447 -0.00249 0.00260 -0.00262 -0.00583 -0.03147 -0.07067 -0.09038 -0.03808 0.00075 -0.01048 0.00254 -0.02462 0.08911 0.12503 0.10731 0.08484 -0.32463 0.05012 -0.32028 0.00961 -0.04507 -0.05314 0.08293 -0.04352 -0.04474 -0.21793 -0.10031 -0.24232 0.27716 0.86075 0.47839 -0.24830 0.03779 -0.24617 0.70339 -0.04538 0.26334 0.12598 -0.20559 -0.05490 -0.51820 0.00729 -0.37024 -0.37966 -0.20720 -0.07859 0.20764 -0.05397 -0.06989 -0.71537 -0.11398 -0.06105 0.34254 0.17767 -0.91147 -0.57877 -0.21224 0.28105 -0.80694 0.26952 -0.02185 -0.03653 0.02752 0.27498 -0.17836 -0.07363 -0.01359 -0.04734 -0.26603 -0.16244 -0.25907 -0.59993 -0.01131 0.29006 -0.02501 -0.08301 0.02302 0.20873 0.64278 0.30612 -0.75180 -0.28147 0.37887 -0.35434 -0.05090 -0.11857 0.08156 -0.11814 -0.48325 -0.64843 0.02841 -0.23917 -0.13215 0.06128 -0.18204 -0.04514 -0.09444 -0.12723 0.05146 -0.38892 0.16623 -0.44700 -0.42210 0.29908 0.18605 0.13178 0.20930 -0.50516 -0.45438 0.34373 -0.03228 0.10029 -0.41315 0.44040 -0.29006 0.00947 -0.10182 -0.14340 -0.43393 0.29731 -0.30684 -0.00585 0.37391 0.41011 -0.27614 -0.42235 -0.70614 -0.36139 -0.56086 0.32695 -0.21065 -0.07336 0.15098 -0.01944 -0.06751 -0.42892 -0.02723 -0.00509 0.01514 -0.26735 -0.02329 0.06561 -0.06056 -0.03987 2.01631 -0.02007 -0.09817 -0.05684 0.01363 0.10887 0.27813 -0.49232 -0.69548 -0.00578 -0.58290 -0.24454 -0.96931 0.14871 -0.09513 -1.19098 0.00066 0.14867 0.19088 -0.02225 0.01500 -0.09941 -0.03551 0.04109 0.06411 0.03502 0.13325 -0.00739 -0.02781 -0.00315 -0.00767 0.00878 -0.01603 -0.03644 -0.06565 0.00822 -0.03531 -0.01182 -0.02988 -0.02256 0.03921 0.03318 -0.07191 -0.03412 0.06433 -0.00667 -0.02552 -0.01511 -0.00130 -0.00413 -0.00296 0.00226 -0.00715 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.6863 0.8204 -3.3909 3.8749 -126.7017 -126.6447 -137.6848 -6.6222 -0.6691 8.4393 3.6421 3.6990 -7.3411 -6.6222 -0.6691 8.4393 26.1301 -31.9445 -14.1690 18.8915 -18.0691 -3.6608 -2.1837 29.1425 -23.8666 -3.4422 -23007.9568 -2419.8944 -455.7783 -63.2162 67.7524 -118.0128 61.6892 2.3835 24.5252 -4261.6839 -3791.8407 -601.0177 -41.5554 -32.7979 -10.0824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.14376099999987 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:18.1,19.4/rA:54P4OO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4596998 0.0594672 0.0538842 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= 232 232 232 232 232 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 17766 NPrTT= 85581 LenC2= 12115 LenP2D= 35849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.50D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 231 231 231 231 231 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1120.40933584859 -1120.44848692356 -0.039151074967 -1120.95726231644 -0.508775392879 -1118.33516393291 2.622098383536 -1120.95630177987 -2.621137846965 -1121.21546856220 -0.259166782331 -1121.21616228742 -0.000693725215 -1121.21735979822 -0.001197510808 -1121.21738268975 -0.000022891527 -1121.21735800977 0.000024679986 -1121.21735805370 -0.000000043933 -1121.21735822512 -0.000000171424 -1121.21735827460 -0.000000049473 -1121.21735829769 -0.000000023094 -1121.21735829788 -0.000000000195 -1121.21735829790 -0.000000000021 -1121.21735829791 -0.000000000003 -1121.21735830 17 1.117699406543e+03 -5.665519780848e+03 1.906645840562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.63447164e-01 3.22759708e-01 -1.33409101e+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 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001711774 0.056430068 -0.052206627 -0.029793721 -0.058842115 -0.043511448 0.004044915 -0.015672594 0.123817975 -0.012127991 0.011252577 -0.011885711 0.034729966 0.001567942 -0.015699638 0.000045543 -0.001492147 0.000454267 0.001221323 -0.000788043 0.000266412 0.000296138 -0.007626822 0.005168613 -0.005841305 0.003648663 0.007015486 0.004476363 0.007577258 -0.005620108 0.002860945 -0.006361785 -0.008035041 -0.003506779 -0.008940696 0.005641426 -0.004436034 0.006097711 0.008166030 0.003893585 0.008351460 -0.006342328 0.003779117 -0.006051336 -0.008797446 -0.002697682 -0.003615478 0.003905182 -0.000930882 0.003129006 0.005020589 -0.005402793 0.004169982 -0.001343410 0.006300647 0.002336940 -0.001661241 0.004881104 0.004790770 0.002578625 0.000059165 -0.000132380 -0.007059838 0.004665709 -0.007201777 -0.001063432 -0.001931342 0.000689978 -0.006785443 -0.004009941 -0.005921263 -0.002018279 -0.000107877 -0.000165974 0.007146411 -0.002294737 0.008440990 0.000595861 0.000381687 -0.001302449 0.006715636 0.002934027 0.007556377 0.001805436 -0.000198174 0.000877750 -0.008148241 0.004245562 -0.006819461 -0.000568841 -0.000144683 0.001717426 -0.008028886 0.000015370 -0.000997406 0.007579030 -0.003263830 -0.006674928 -0.001778039 0.000223649 -0.001469067 0.007567663 -0.003667341 0.006850021 0.000529504 0.003095078 0.006963882 0.002010563 0.000201458 0.001037435 -0.007955197 0.004028373 -0.006657984 -0.000306817 -0.000324480 0.001374252 -0.007924368 -0.003104412 -0.006926869 -0.001790907 -0.000649691 -0.000690368 0.007798315 -0.004069095 0.006781199 0.000539836 0.000866474 -0.001149750 0.007745458 -0.002295759 -0.003582643 0.000930861 0.004641805 0.006514355 0.001185894 0.001683097 0.000539857 -0.007916487 0.002786080 -0.007513920 -0.001231399 -0.001602890 0.000421654 -0.007922735 -0.003842353 -0.006081780 -0.001372652 -0.001076894 -0.000368506 0.007226542 -0.006743735 0.004824945 -0.001058035 -0.002873251 0.006783767 0.000828780 0.001307485 -0.000854042 0.007129926 0.007561229 0.003175322 -0.001337729 0.123817975 0.014228154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1121.25759765389 -1121.25764825853 -0.000050604645 -1121.25781771607 -0.000169457540 -1121.25781252278 0.000005193296 -1121.25781827612 -0.000005753343 -1121.25781840917 -0.000000133055 -1121.25781843044 -0.000000021264 -1121.25781843091 -0.000000000467 -1121.25781843091 -0.000000000004 -1121.25781843090 0.000000000012 -1121.25781843 10 1.115888832853e+03 -5.581431249729e+03 1.865712508285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.448222 -18.769883 -18.715984 -9.915106 -9.914859 -9.906258 -9.898737 -9.896425 -9.892577 -9.890895 -9.888154 -9.887817 -9.887283 -9.886187 -9.886112 -9.885641 -9.883979 -9.878931 -9.877522 -6.421653 -4.639613 -4.637069 -4.635607 -0.925981 -0.849781 -0.739421 -0.734149 -0.718349 -0.713227 -0.687648 -0.678905 -0.646046 -0.632822 -0.596941 -0.580596 -0.547508 -0.536290 -0.518596 -0.516209 -0.512142 -0.509247 -0.507350 -0.439313 -0.436571 -0.425712 -0.417522 -0.411050 -0.399630 -0.390679 -0.385022 -0.378456 -0.376766 -0.376082 -0.366685 -0.359399 -0.351048 -0.348752 -0.346781 -0.340547 -0.324445 -0.319766 -0.318652 -0.315975 -0.311845 -0.311439 -0.295974 -0.294488 -0.292479 -0.290170 -0.287607 -0.280393 -0.280139 -0.277852 -0.277220 -0.273169 -0.271056 -0.268749 -0.263192 -0.248007 -0.216433 -0.203551 -0.004111 0.022128 0.056771 0.069904 0.070507 0.078141 0.084164 0.088594 0.090146 0.091208 0.097573 0.100815 0.109853 0.114584 0.118579 0.123525 0.128322 0.136518 0.137093 0.146398 0.148760 0.150605 0.153852 0.156151 0.160208 0.163647 0.164363 0.166788 0.171011 0.174778 0.176626 0.179162 0.181345 0.184087 0.184837 0.193522 0.195380 0.196595 0.200417 0.201694 0.208755 0.211493 0.216104 0.218284 0.220125 0.227662 0.233537 0.237960 0.239961 0.241938 0.243567 0.250537 0.252853 0.263714 0.268773 0.279059 0.280513 0.294528 0.299027 0.301232 0.302139 0.304858 0.308156 0.308798 0.310762 0.318307 0.321323 0.324383 0.335828 0.350689 0.357109 0.359753 0.364641 0.366420 0.371954 0.377060 0.386976 0.405593 0.412191 0.415532 0.421312 0.437906 0.446182 0.448945 0.457215 0.465683 0.476028 0.482576 0.487272 0.492254 0.498111 0.500618 0.508587 0.517634 0.529792 0.535627 0.542527 0.560175 0.572511 0.589791 0.612797 0.630402 0.650325 0.697083 0.711243 0.738568 0.757410 0.784233 0.801221 0.819299 0.839472 0.849817 0.852535 0.861885 0.864924 0.898506 0.902590 0.914964 0.927353 0.938656 0.961105 0.970458 0.978959 0.979855 0.981921 0.984816 0.996783 1.000392 1.009164 1.014428 1.020849 1.036091 1.046468 1.055735 1.084249 1.085651 1.091696 1.095765 1.100793 1.113618 1.131336 1.134801 1.144050 1.151022 1.159887 1.161436 1.172019 1.176301 1.177234 1.186649 1.190761 1.202846 1.219269 1.234415 1.253562 1.268539 1.297577 1.324844 1.396239 1.425735 1.491144 1.532224 1.536994 1.649249 4.722059 4.756766 4.834559 6.368277 22.485437 22.490050 22.549946 22.552185 22.586997 22.591849 22.617567 22.623856 22.644610 22.649712 22.664981 22.671730 22.679725 22.684780 22.687182 22.690078 41.450099 41.543912 166.751440 106.132215 29.118848 29.119759 15.955095 15.955110 15.958158 15.957963 15.958058 15.958116 15.958105 15.958158 15.958952 15.958119 15.958941 15.958269 15.958167 15.958269 15.957722 15.957723 15.603228 14.667762 14.668053 14.672739 2.599737 2.780154 1.366535 1.331686 1.370932 1.343377 1.421205 1.375670 1.475206 1.414870 1.532363 1.445241 1.554878 1.382158 1.228336 1.275520 1.382895 1.308628 1.442983 1.279201 0.854769 1.180508 0.876128 0.996120 1.210126 1.013041 0.954080 1.079464 1.121978 1.233039 1.177506 1.310225 1.021805 1.230283 1.180113 1.395124 1.375148 1.300301 1.220274 1.100045 1.236362 1.348684 1.580962 1.178347 1.284708 1.153307 1.626640 1.072303 1.158976 1.175182 1.062963 1.015096 1.012685 1.597928 1.563966 2.103005 2.230256 2.093868 2.625012 2.159461 1.682189 1.495949 1.604080 1.162160 1.051700 1.009791 1.137062 0.981330 1.075014 1.206359 1.137599 1.092795 1.113111 1.076142 1.075113 1.169967 1.153849 1.027201 1.037250 1.294923 1.098091 1.069486 1.100691 1.005473 1.203018 1.155242 1.364376 1.362336 0.995990 0.956418 1.000028 1.150621 1.075585 1.127871 1.140126 1.100747 1.236444 1.361417 1.255685 1.298694 1.429683 1.423108 1.272965 1.543481 1.507287 1.497115 1.358072 1.566025 1.673790 1.465152 1.457904 1.466446 1.533057 1.256866 1.258831 1.373288 1.253826 1.196749 1.310461 1.201633 1.107342 1.290595 1.610415 1.560260 1.507988 1.507010 1.377450 1.414811 1.676890 1.474275 1.788140 1.665763 1.683484 1.670717 1.531931 1.671771 2.120767 2.071559 2.242007 2.157327 2.209061 2.323794 2.218145 2.025012 1.944999 1.991358 2.260829 2.548340 2.335712 2.096752 2.668708 2.559928 1.882964 1.907660 1.193961 2.105510 2.220152 2.130920 1.860759 2.460836 2.076151 2.265439 2.342282 2.471861 2.401624 2.493300 2.570962 2.584941 3.022550 2.652938 2.947986 2.957589 2.726820 2.898675 2.960821 3.115687 2.823729 2.976030 3.099922 2.935321 2.827350 3.060856 2.862158 2.501833 3.005325 3.056000 3.093196 3.014120 3.066571 2.934929 2.539294 2.538951 2.573229 2.573678 2.605649 2.652080 2.567514 2.662756 2.678143 2.620991 2.558307 2.540139 2.552523 2.558212 2.574611 2.589504 2.592881 2.588477 2.576460 2.641831 2.651747 2.636263 2.991631 2.884766 2.728726 2.753479 3.011232 2.830476 4.005957 3.027279 3.060882 4.869473 11.502523 11.536464 11.481305 25.501522 57.417050 57.416609 57.416761 57.416183 57.412392 57.412407 57.404761 57.404210 57.392284 57.392429 57.380090 57.380121 57.376219 57.375366 57.371539 57.371612 105.854516 105.846154 431.547912 1.115888832853D+03 PT5846.600S 2017-06-28T09:15:11.000+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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74218 1.22739 0.95297 1.02701 1.01656 0.25299 1.83377 1.83049 1.83437 0.16379 0.16584 0.16420 0.62832 0.56635 0.60958 0.32618 0.32257 0.06449 1.13215 0.85969 0.91619 0.95606 1.23258 1.02801 1.25766 0.51876 0.28086 0.53382 1.13248 0.85922 0.94578 1.00702 1.20825 1.17429 1.02752 0.49285 0.48256 0.33212 1.17413 0.81415 0.70783 0.75468 0.90196 0.91528 0.93070 0.13315 0.20978 0.25392 1.17410 0.81412 0.70626 0.76701 0.91988 0.91875 0.92581 0.15010 0.24379 0.22262 1.17423 0.81420 0.72216 0.61369 0.84690 0.90886 0.92776 0.02715 0.13366 0.16805 1.17424 0.81420 0.72291 0.60480 0.87336 0.89137 0.91513 0.08504 0.11063 0.15586 1.17427 0.81418 0.72537 0.60365 0.87637 0.88856 0.90837 0.06528 0.13895 0.17928 1.17427 0.81418 0.72514 0.60491 0.87342 0.90276 0.89762 0.07134 0.14863 0.15860 1.17426 0.81419 0.72506 0.60505 0.87112 0.89296 0.91081 0.06992 0.14248 0.19295 1.17426 0.81419 0.72487 0.60548 0.87900 0.89644 0.89966 0.08422 0.15328 0.16974 1.17427 0.81419 0.72535 0.60163 0.87559 0.88964 0.90878 0.06548 0.14597 0.18850 1.17426 0.81419 0.72538 0.60182 0.87744 0.89866 0.89818 0.08275 0.14977 0.16666 1.17427 0.81421 0.72634 0.59654 0.87315 0.89107 0.90857 0.06370 0.13511 0.18253 1.17427 0.81421 0.72632 0.59668 0.87928 0.89606 0.89764 0.07352 0.14534 0.16220 1.17426 0.81425 0.72614 0.58796 0.87087 0.89395 0.91007 0.05405 0.15629 0.18263 1.17426 0.81425 0.72611 0.58827 0.87645 0.89907 0.89954 0.09409 0.13679 0.16167 1.17422 0.81433 0.72675 0.66872 0.88421 0.92185 0.91635 0.14914 0.22844 0.21955 1.17422 0.81433 0.72670 0.66898 0.91163 0.89998 0.91104 0.20560 0.18378 0.20674 0.51036 0.22861 0.51028 0.23688 0.51078 0.21867 0.50956 0.23119 0.51665 0.25508 0.51512 0.24801 0.51965 0.27063 0.51455 0.23655 0.51927 0.28403 0.51938 0.28436 0.51892 0.28033 0.51930 0.28398 0.51890 0.27576 0.51903 0.27797 0.51883 0.27388 0.51921 0.27923 0.51946 0.28079 0.51946 0.28404 0.51934 0.27972 0.51944 0.28351 0.51904 0.28515 0.51896 0.28489 0.51911 0.28531 0.51895 0.28427 0.47075 0.13692 0.51966 0.27981 0.51973 0.27955 0.51964 0.27932 0.51968 0.27948 0.51573 0.27262 0.51568 0.27204 0.51642 0.26686 0.51573 0.27269 0.51565 0.27186 0.51632 0.26614 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74227 1.22725 0.95497 1.02577 1.01617 0.40889 1.83168 1.82842 1.83045 0.16478 0.16645 0.16459 0.59114 0.53408 0.57547 0.36862 0.35626 0.08899 1.13239 0.85952 0.93414 0.96279 1.27519 1.01760 1.13495 0.55708 0.32810 0.49290 1.13271 0.85908 0.96056 1.01516 1.21252 1.16056 0.93954 0.51983 0.50424 0.35699 1.17425 0.81417 0.70873 0.77841 0.87741 0.88825 0.92237 0.13588 0.19941 0.25693 1.17425 0.81418 0.70743 0.78781 0.86122 0.91361 0.91335 0.15598 0.19333 0.22501 1.17428 0.81423 0.72183 0.62655 0.83480 0.89908 0.92579 0.02351 0.13486 0.16919 1.17429 0.81424 0.72160 0.62207 0.86366 0.87645 0.91636 0.08380 0.10122 0.16659 1.17431 0.81421 0.72384 0.62126 0.86555 0.87799 0.90652 0.06506 0.13515 0.17892 1.17431 0.81421 0.72390 0.62169 0.85782 0.89318 0.89962 0.06323 0.14475 0.16758 1.17431 0.81422 0.72363 0.62075 0.86013 0.88474 0.90734 0.06582 0.14017 0.19114 1.17431 0.81421 0.72347 0.62122 0.86779 0.88446 0.89995 0.07845 0.14113 0.17754 1.17431 0.81422 0.72389 0.61812 0.86533 0.88107 0.90476 0.06365 0.14179 0.18399 1.17431 0.81422 0.72396 0.61810 0.86483 0.88917 0.89749 0.07526 0.14095 0.17237 1.17432 0.81424 0.72488 0.61226 0.86236 0.88219 0.90494 0.06143 0.13228 0.18453 1.17432 0.81424 0.72485 0.61239 0.86654 0.88562 0.89741 0.06517 0.14088 0.17220 1.17431 0.81428 0.72449 0.60706 0.85848 0.88345 0.90667 0.05346 0.15180 0.18238 1.17431 0.81428 0.72450 0.60711 0.86264 0.88705 0.89914 0.08790 0.12932 0.16987 1.17426 0.81436 0.72497 0.68428 0.87251 0.91508 0.91110 0.14892 0.22739 0.22323 1.17426 0.81436 0.72493 0.68446 0.90463 0.88732 0.90684 0.20673 0.17819 0.21427 0.50621 0.23338 0.50527 0.23713 0.50514 0.21836 0.50531 0.24317 0.51155 0.26778 0.51021 0.25689 0.51385 0.28306 0.51007 0.25259 0.51349 0.29446 0.51355 0.29573 0.51313 0.28909 0.51349 0.29393 0.51340 0.28949 0.51346 0.29305 0.51330 0.28881 0.51356 0.29512 0.51359 0.29657 0.51362 0.29791 0.51348 0.29541 0.51361 0.29729 0.51346 0.29843 0.51344 0.29710 0.51348 0.29889 0.51342 0.29678 0.47288 0.14432 0.51415 0.29092 0.51418 0.29145 0.51410 0.29041 0.51417 0.29133 0.51092 0.27924 0.51090 0.27877 0.51139 0.27345 0.51093 0.27946 0.51088 0.27862 0.51136 0.27290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 P O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.123744 -0.694659 -0.661192 -0.755789 -0.746178 -0.324125 -0.340265 -0.362819 -0.360285 -0.382249 -0.382516 -0.371142 -0.370658 -0.353432 -0.353619 -0.356370 -0.356127 -0.696102 -0.695992 0.260414 0.257598 0.276501 0.251517 0.220667 0.232906 0.203094 0.237338 0.192054 0.190729 0.197785 0.192578 0.197115 0.193490 0.197888 0.191314 0.189841 0.188473 0.191111 0.189097 0.188117 0.189460 0.187629 0.189796 0.382801 0.194926 0.194374 0.195490 0.194499 0.209845 0.210328 0.215154 0.209613 0.210499 0.215736 0.00000 2.59125665e-01 6.83382980e-01 -9.67192132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6586 1.7370 -2.4584 3.0813 -122.6482 -132.0253 -138.8559 -1.3492 -0.8031 4.2319 8.5283 -0.8489 -7.6794 -1.3492 -0.8031 4.2319 17.3164 -8.6218 -8.0537 -6.6927 -13.6086 -0.0170 -0.9783 35.2322 -3.2472 -2.3263 -24280.2023 -2519.1290 -461.3378 -94.3341 78.7174 -29.0842 -50.1580 17.4666 -6.5002 -4474.7073 -4054.7732 -629.0126 -37.4712 -21.7043 -21.8186 0 -1121.2578184 3.961E-9 7.206E-6 6.3405716,-0.6311233,-5.7094483,-1.0031318,-0.5971004,3.1462817 C01 [X(C16H35O2P1)] 0.2591257 0.683383 -0.9671921 @ -0.000028285 -0.000003542 -0.000039826 0.000003515 0.000025402 0.000007138 0.000009591 -0.000022402 0.000032076 -0.000006031 0.000007372 0.000013152 0.000026273 0.000017152 -0.000021579 0.000010205 -0.000002846 -0.000005921 -0.000013704 -0.000005322 -0.000000649 -0.000002702 0.000007061 -0.000004272 0.000012229 0.000001016 -0.000001926 -0.000001744 -0.000007447 0.000004253 -0.000004176 0.000005125 0.000003451 -0.000000996 0.000002759 -0.000004817 0.000002950 -0.000001655 -0.000004900 -0.000000741 -0.000008491 0.000005235 -0.000000990 0.000006185 0.000002594 -0.000000318 0.000001715 -0.000002685 -0.000000001 -0.000001320 -0.000001943 0.000001077 -0.000005009 0.000000750 -0.000002403 0.000004622 -0.000000616 -0.000006618 -0.000004860 -0.000003013 0.000008639 -0.000007985 -0.000002306 -0.000002045 0.000002629 0.000009031 -0.000003960 -0.000006912 0.000006698 0.000003359 0.000003894 0.000001835 -0.000002605 -0.000000555 0.000000709 0.000002075 -0.000002658 -0.000005040 0.000002154 0.000001107 0.000000993 -0.000001207 -0.000004093 0.000000262 -0.000000345 -0.000001951 0.000003800 -0.000001970 0.000004548 0.000000769 0.000000229 0.000001627 0.000002840 0.000001359 0.000000007 -0.000002052 0.000002519 0.000001412 0.000000792 -0.000000286 -0.000001092 -0.000003417 0.000000013 -0.000000624 -0.000000163 -0.000003237 -0.000004691 0.000000306 -0.000001100 -0.000002911 0.000002528 0.000000036 0.000005917 -0.000000687 -0.000000462 0.000002717 0.000002514 0.000002354 0.000001204 0.000000358 0.000001395 -0.000002508 -0.000001307 0.000000457 -0.000000631 -0.000000813 -0.000001867 0.000000528 -0.000002619 0.000004801 -0.000004636 0.000004561 -0.000003217 -0.000004303 0.000001071 -0.000002282 -0.000002677 0.000003288 -0.000000061 0.000006353 0.000000054 0.000000075 0.000003073 0.000001976 0.000000601 -0.000001140 0.000001083 0.000000436 -0.000002535 -0.000001356 0.000000488 -0.000004246 0.000000784 -0.000000110 0.000000815 -0.000000616 -0.000000790 0.000002491 -0.000002591 -0.000002579 0.000002315 0.000000214 255.14376099999987 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:18.1,19.4/rA:54P4OO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000099411 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C16H35O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.14376099999987 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:18.1,19.4/rA:54P4OO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28120.inp" -scrdir="/scratch/" chk=000099411-Freq.chk nprocshared=4 mem=3GB #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 000099411 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 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000081 0.000016 0.085944 0.023470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.311458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.5720928707 268 608 268 81 81 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 54 54 54 1.00e+00 60 F C16H35O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.14376099999987 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:18.1,19.4/rA:54P4OO1CCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s2;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4596997 0.0594672 0.0538842 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= 17766 NPrTT= 85581 LenC2= 12115 LenP2D= 35849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.50D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 231 231 231 231 231 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1120.48122795389 -1120.34784991141 0.133378042472 -1120.81000305806 -0.462153146645 -1119.16675904485 1.643244013204 -1121.17449770154 -2.007738656685 -1121.25278657906 -0.078288877517 -1121.25603102016 -0.003244441104 -1121.25764162704 -0.001610606884 -1121.25772816413 -0.000086537081 -1121.25773238206 -0.000004217932 -1121.25780415943 -0.000071777376 -1121.25780459622 -0.000000436786 -1121.25780312774 0.000001468475 -1121.25780539739 -0.000002269643 -1121.25780543370 -0.000000036309 -1121.25780542612 0.000000007578 -1121.25780543390 -0.000000007779 -1121.25780543 17 1.115888868900e+03 -5.581431302281e+03 1.865712535077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237802 IEndB= 237802 NGot= 402653184 MDV= 402504115 LenX= 402504115 LenY= 402431850 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652372 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= 560000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 164 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 1.97D+02 4.58D+00. AX will form 164 AO Fock derivatives at one time. 163 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 5.26D+01 1.76D+00. 162 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 5.29D-02 5.73D-02. 160 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 3.25D-05 5.46D-04. 64 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 9.39D-10 3.51D-06. 4 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 5.20D-14 3.49D-08. 1 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 7.34D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 718 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.613 1.789 190.443 1.643 0.639 171.556 313.172 1.546 303.535 -1.971 2.283 333.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4516.300S 2017-06-28T09:34:38.000+02:00 -76.44822 -18.76988 -18.71598 -9.91511 -9.91486 -9.90626 -9.89874 -9.89643 -9.89258 -9.89090 -9.88815 -9.88782 -9.88728 -9.88619 -9.88611 -9.88564 -9.88398 -9.87893 -9.87752 -6.42165 -4.63961 -4.63707 -4.63561 -0.92598 -0.84978 -0.73942 -0.73415 -0.71835 -0.71323 -0.68765 -0.67891 -0.64605 -0.63282 -0.59694 -0.58060 -0.54751 -0.53629 -0.51860 -0.51621 -0.51214 -0.50925 -0.50735 -0.43931 -0.43657 -0.42571 -0.41752 -0.41105 -0.39963 -0.39068 -0.38502 -0.37846 -0.37677 -0.37608 -0.36669 -0.35940 -0.35105 -0.34875 -0.34678 -0.34055 -0.32445 -0.31977 -0.31865 -0.31598 -0.31184 -0.31144 -0.29597 -0.29449 -0.29248 -0.29017 -0.28761 -0.28039 -0.28014 -0.27785 -0.27722 -0.27317 -0.27106 -0.26875 -0.26319 -0.24801 -0.21643 -0.20355 -0.00411 0.02213 0.05677 0.06990 0.07051 0.07814 0.08416 0.08859 0.09014 0.09121 0.09757 0.10081 0.10985 0.11458 0.11858 0.12352 0.12832 0.13652 0.13709 0.14639 0.14876 0.15060 0.15385 0.15615 0.16020 0.16365 0.16436 0.16679 0.17101 0.17478 0.17663 0.17916 0.18135 0.18409 0.18484 0.19352 0.19538 0.19659 0.20042 0.20169 0.20876 0.21149 0.21610 0.21828 0.22012 0.22766 0.23354 0.23796 0.23996 0.24194 0.24357 0.25054 0.25285 0.26371 0.26877 0.27906 0.28051 0.29453 0.29903 0.30123 0.30214 0.30486 0.30815 0.30880 0.31076 0.31831 0.32132 0.32438 0.33583 0.35069 0.35711 0.35975 0.36464 0.36642 0.37195 0.37706 0.38697 0.40559 0.41219 0.41553 0.42131 0.43791 0.44617 0.44895 0.45721 0.46568 0.47603 0.48258 0.48727 0.49225 0.49811 0.50062 0.50858 0.51763 0.52979 0.53562 0.54253 0.56017 0.57251 0.58979 0.61280 0.63040 0.65032 0.69708 0.71124 0.73857 0.75741 0.78423 0.80122 0.81930 0.83947 0.84981 0.85254 0.86188 0.86493 0.89850 0.90259 0.91496 0.92736 0.93866 0.96111 0.97046 0.97896 0.97986 0.98192 0.98482 0.99678 1.00039 1.00916 1.01443 1.02085 1.03609 1.04647 1.05573 1.08425 1.08565 1.09170 1.09576 1.10079 1.11362 1.13134 1.13480 1.14405 1.15102 1.15989 1.16144 1.17202 1.17630 1.17724 1.18665 1.19076 1.20285 1.21927 1.23442 1.25356 1.26854 1.29758 1.32485 1.39624 1.42574 1.49114 1.53223 1.53700 1.64924 4.72206 4.75677 4.83456 6.36828 22.48544 22.49005 22.54995 22.55219 22.58700 22.59185 22.61757 22.62386 22.64461 22.64971 22.66498 22.67173 22.67973 22.68478 22.68718 22.69008 41.45010 41.54391 166.75144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 P O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.123750 -0.694651 -0.661189 -0.755785 -0.746224 -0.324070 -0.340281 -0.362820 -0.360287 -0.382234 -0.382521 -0.371138 -0.370668 -0.353420 -0.353614 -0.356363 -0.356130 -0.696098 -0.696000 0.260409 0.257592 0.276509 0.251528 0.220655 0.232883 0.203101 0.237346 0.192048 0.190725 0.197786 0.192584 0.197110 0.193483 0.197894 0.191313 0.189836 0.188470 0.191110 0.189104 0.188111 0.189455 0.187627 0.189801 0.382803 0.194921 0.194370 0.195491 0.194504 0.209843 0.210327 0.215153 0.209613 0.210501 0.215737 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 P O O C C C C C C C C C C C C C C C C 1.123750 -0.311848 -0.661189 -0.237784 -0.218187 0.129468 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2309 17.8104 28.2022 30.5149 38.9315 45.0974 49.8206 54.5720 78.3223 84.0842 84.6276 99.5743 103.7822 107.5022 124.2022 134.0075 135.9932 142.6379 150.3644 150.8749 174.7663 191.0054 211.9704 228.4107 239.6305 265.2370 273.9257 292.8888 307.9477 309.6392 356.4174 412.3431 436.8596 447.5339 474.1050 494.7490 634.6653 690.1809 721.2012 723.1437 723.4511 730.6407 731.1979 745.3656 753.5087 780.0090 784.5445 843.6615 843.7624 888.5086 888.9259 919.1394 920.9897 963.4292 983.5110 986.0474 992.2180 996.9481 1017.3729 1018.8359 1031.9607 1034.4048 1038.5252 1059.8526 1064.5899 1065.3797 1076.8024 1079.1768 1079.4583 1082.6061 1102.0463 1118.4032 1119.6297 1185.1389 1186.7947 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