Gaussian 09 GINC-KIMIK2074 CBGUSER 000256370 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:13,12,18,19,20,14,15,16,8,7,10,6,5,3,4,17,11,9,1,2/E:(3,4,5)(6,7,8)/CRV:16.3,20.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s5s7;s6;s5;s10;s3;s5;s9;s9;s9;s1s2s4;s11;s11;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2739.inp" -scrdir="/scratch/" chk=000256370.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256370 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 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 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 17 56 17 4 6 12 21 7 17 22 8 10 13 23 9 24 25 8 26 27 28 29 14 15 16 11 30 31 18 19 20 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 1.3826 0.9917 1.2084 1.558 1.54 1.5331 1.1215 1.5386 1.5108 1.1233 1.545 1.5445 1.536 1.1203 1.5519 1.107 1.1107 1.5332 1.1083 1.1104 1.1062 1.1082 1.541 1.5437 1.5398 1.5532 1.1053 1.1073 1.5449 1.541 1.5384 1.0954 1.097 1.0961 1.095 1.0953 1.0951 1.0951 1.0945 1.0944 1.0944 1.0947 1.0943 1.0945 1.0947 1.0941 1.0938 1.094 1.0946 1.0938 1.0941 1.0963 1.0941 1.0947 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 A106 17 4 4 4 6 6 12 3 3 3 7 7 17 8 8 8 10 10 13 3 3 3 9 9 24 4 4 4 8 8 26 5 5 5 7 7 28 6 6 6 14 14 15 5 5 5 11 11 30 10 10 10 18 18 19 3 3 3 32 32 33 5 5 5 35 35 36 9 9 9 38 38 39 9 9 9 41 41 42 9 9 9 44 44 45 1 1 2 11 11 11 47 47 48 11 11 11 50 50 51 11 11 11 53 53 54 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 56 6 12 21 12 21 21 7 17 22 17 22 22 10 13 23 13 23 23 9 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 14 15 16 15 16 16 11 30 31 30 31 31 18 19 20 19 20 20 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 2 4 4 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 112.9046 112.4954 109.3164 106.2743 111.6402 108.8282 108.0501 112.1138 110.2203 107.7541 109.4007 108.9062 108.3528 110.8677 110.5953 108.4295 110.3857 108.6105 107.8582 114.9011 109.8973 110.0939 108.9905 108.3811 104.0021 112.0731 109.2158 109.7498 109.8696 110.0642 105.6646 111.9761 109.819 109.3204 110.2685 109.6245 105.6318 110.4315 108.0276 110.9153 108.9388 109.5636 108.9141 114.9164 110.0696 109.4804 109.136 108.0101 104.7164 108.0733 110.1853 111.1618 108.9255 108.8489 109.5938 111.7365 112.053 111.191 106.9597 107.4008 107.2294 111.7376 111.2002 111.3983 107.5597 107.3626 107.3579 111.4605 111.3177 111.3921 107.4056 107.6214 107.4309 111.6054 111.6266 111.3472 107.3886 107.3207 107.3106 111.3539 111.2904 111.7408 107.3552 107.6053 107.2669 118.7997 109.7513 131.4487 111.6822 111.5666 111.1546 107.6616 107.2792 107.2654 111.537 111.4168 111.1779 107.5985 107.4457 107.4545 111.6012 111.4024 111.7944 107.3157 107.4682 107.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 56 6 6 6 12 12 12 21 21 21 4 4 4 12 12 12 21 21 21 4 4 4 6 6 6 21 21 21 3 3 3 17 17 17 22 22 22 3 3 7 7 22 22 10 10 10 13 13 13 23 23 23 8 8 8 13 13 13 23 23 23 8 8 8 10 10 10 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 6 6 6 15 15 15 16 16 16 6 6 6 14 14 14 16 16 16 6 6 6 14 14 14 15 15 15 5 5 5 30 30 30 31 31 31 10 10 10 19 19 19 20 20 20 10 10 10 18 18 18 20 20 20 10 10 10 18 18 18 19 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 4 7 17 22 7 17 22 7 17 22 9 24 25 9 24 25 9 24 25 32 33 34 32 33 34 32 33 34 8 26 27 8 26 27 8 26 27 1 2 1 2 1 2 7 28 29 7 28 29 7 28 29 11 30 31 11 30 31 11 30 31 35 36 37 35 36 37 35 36 37 14 15 16 14 15 16 14 15 16 5 28 29 5 28 29 5 28 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 18 19 20 18 19 20 18 19 20 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 -0.3641 179.8017 67.9775 -54.1471 -172.1983 -167.4036 70.4717 -47.5794 -51.021 -173.1456 68.8032 -134.1604 102.503 -11.4761 102.5087 -20.8279 -134.807 -16.6656 -140.0021 106.0187 63.0145 -57.007 -176.9946 -171.8691 68.1095 -51.8782 -52.2345 -172.2559 67.7564 168.2941 46.3061 -69.0947 -69.1153 168.8968 53.496 49.1449 -72.843 171.7562 -102.982 77.2118 133.3048 -46.5014 14.7 -165.1062 -164.2156 72.9293 -42.5297 72.9987 -49.8564 -165.3154 -45.0701 -167.9252 76.6159 99.3893 -24.2897 -138.8794 -137.7037 98.6173 -15.9724 -19.6473 -143.3263 102.084 63.595 -176.2048 -56.4901 -59.4708 60.7294 -179.5559 -177.9877 -57.7875 61.9272 60.8965 179.9395 -60.7654 -175.2848 -56.2418 63.0533 -62.7033 56.3397 175.6348 179.3423 -58.0577 57.8312 -59.044 63.556 179.4449 56.9096 179.5095 -64.6015 -62.0893 178.0144 58.1321 179.4226 59.5262 -60.356 60.3684 -59.528 -179.4102 60.7706 -59.4142 -179.3226 -179.243 60.5722 -59.3362 -59.7841 -179.969 60.1226 -56.7187 -176.4608 63.6478 -178.8878 61.3701 -58.5213 62.0428 -57.6993 -177.5907 179.4784 60.5661 -61.1322 -56.3483 -175.2606 63.0411 56.9525 -61.9598 176.3419 -59.6633 60.8822 -179.4381 60.0461 -179.4085 -59.7287 179.4954 -59.9592 59.7206 59.2847 179.546 -60.6195 -59.1058 61.1556 -179.01 -178.0907 -57.8294 62.0051 -57.7354 -177.6706 62.6643 61.1899 -58.7453 -178.4104 -179.778 60.2869 -59.3783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 323 336 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 56 56 56 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= 18528 NPrTT= 90628 LenC2= 16227 LenP2D= 49725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.35D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00169 0.00203 0.00228 0.00232 0.00237 0.00245 0.00262 0.00284 0.00290 0.00294 0.00330 0.00401 0.00470 0.00531 0.00706 0.00740 0.01921 0.03149 0.03259 0.03410 0.03460 0.03575 0.03635 0.03987 0.04136 0.04452 0.04487 0.04570 0.04650 0.04713 0.04754 0.04777 0.04797 0.04838 0.04965 0.05088 0.05191 0.05284 0.05296 0.05337 0.05351 0.05367 0.05405 0.05411 0.05432 0.05438 0.05449 0.05471 0.05477 0.05482 0.05509 0.05518 0.05541 0.05549 0.05850 0.05903 0.05930 0.08455 0.08569 0.09046 0.09080 0.12153 0.12373 0.12575 0.12995 0.13633 0.14370 0.14768 0.14809 0.15173 0.15789 0.15835 0.15938 0.15974 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16011 0.16025 0.16030 0.16039 0.16070 0.16134 0.16175 0.16244 0.16316 0.16811 0.17045 0.17495 0.18181 0.18713 0.19330 0.21672 0.22617 0.23075 0.24488 0.24832 0.25565 0.27303 0.27857 0.28118 0.28157 0.28302 0.28412 0.28477 0.28511 0.28610 0.28674 0.28861 0.29054 0.29404 0.30111 0.30393 0.30795 0.31253 0.31503 0.31583 0.32268 0.32608 0.32789 0.32879 0.32962 0.32991 0.33066 0.33251 0.33915 0.34054 0.34129 0.34197 0.34209 0.34211 0.34252 0.34254 0.34262 0.34277 0.34280 0.34289 0.34296 0.34301 0.34307 0.34316 0.34329 0.34335 0.34353 0.34357 0.34376 0.34390 0.34592 0.34680 0.36215 0.42956 0.49046 0.86780 RFO step: Lambda=-2.09839877D-09. 1 2 0.00088374 0.00000029 0.00000013 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 2.65955 1.88424 2.36817 2.98664 2.95088 2.92576 2.09711 2.92988 2.87481 2.09221 2.93839 2.95150 2.92778 2.09895 2.95843 2.09733 2.09226 2.92222 2.09143 2.09246 2.09969 2.09114 2.93450 2.93567 2.93358 2.95951 2.09945 2.09758 2.93578 2.93475 2.93278 2.09053 2.08829 2.08580 2.09343 2.08986 2.08896 2.09010 2.09086 2.09084 2.09113 2.09097 2.09116 2.09145 2.09146 2.08968 2.09174 2.09155 2.09131 2.09183 2.09125 2.08935 2.09160 2.09157 2.08867 1.89656 1.97849 1.93497 1.81327 1.95423 1.89490 1.87953 1.96448 1.93539 1.86430 1.92056 1.90821 1.86737 1.94123 1.94485 1.87117 1.93232 1.89538 1.87599 2.03893 1.89317 1.91989 1.88648 1.87346 1.84186 1.97743 1.88292 1.90460 1.92213 1.90397 1.86966 1.99326 1.90033 1.89299 1.91236 1.90224 1.85779 1.93149 1.87856 1.95077 1.89557 1.90781 1.89840 2.04554 1.89851 1.90418 1.89047 1.86676 1.84861 1.88326 1.92360 1.95268 1.89548 1.89824 1.90943 1.94427 1.94034 1.93248 1.87393 1.88696 1.88333 1.93130 1.93384 1.95713 1.87907 1.88233 1.87722 1.95281 1.92917 1.93514 1.87618 1.88339 1.88457 1.93831 1.93790 1.93603 1.88199 1.88359 1.88376 1.94045 1.92616 1.95116 1.88129 1.88538 1.87670 2.10949 1.95779 2.21588 1.93926 1.93700 1.93529 1.88368 1.88295 1.88342 1.93577 1.92978 1.95255 1.88291 1.88375 1.87641 1.93943 1.92291 1.95739 1.88008 1.88458 1.87655 -0.01343 3.12010 1.18729 -0.97271 -3.00148 -2.88067 1.24251 -0.78626 -0.86620 -3.02620 1.22821 -2.34771 1.79937 -0.20709 1.73042 -0.40569 -2.41214 -0.34236 -2.47847 1.79826 0.98546 -1.10387 3.08599 -3.06921 1.12464 -0.96869 -0.98736 -3.07669 1.11316 2.95365 0.82109 -1.20459 -1.16132 2.98930 0.96362 0.88481 -1.24776 3.00976 -1.62264 1.51029 2.47561 -0.67465 0.40423 -2.74603 -2.98055 1.15918 -0.85563 1.13738 -1.00608 -3.02089 -0.91087 -3.05433 1.21405 1.71677 -0.43391 -2.44288 -2.39407 1.73844 -0.27053 -0.33830 -2.48898 1.78524 1.09278 -3.10744 -1.00970 -1.07750 1.00547 3.10320 3.13810 -1.06211 1.03562 1.14878 -3.06552 -0.98203 -2.99482 -0.92594 1.15755 -1.01571 1.05318 3.13667 2.99471 -1.15157 0.87489 -1.17791 0.95900 2.98546 0.86940 3.00631 -1.25041 -1.09778 3.09508 1.00579 3.12688 1.03656 -1.05274 1.05801 -1.03231 -3.12161 1.06588 -1.02802 -3.12263 -3.12548 1.06381 -1.03080 -1.05068 3.13861 1.04399 -1.00181 -3.08847 1.10685 3.13703 1.05037 -1.03750 1.06993 -1.01674 -3.10460 -3.06931 1.14676 -0.98188 -0.91453 -2.98165 1.17290 1.07101 -0.99610 -3.12473 -1.02057 1.07550 -3.11458 1.06446 -3.12266 -1.02955 3.14106 -1.04606 1.04705 1.02868 3.11672 -1.07560 -1.03092 1.05712 -3.13521 -3.10047 -1.01243 1.07842 -1.02091 -3.10330 1.09032 1.05769 -1.02469 -3.11426 3.12553 1.04315 -1.04642 -0.00002 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 0.00000 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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-0.00017 -0.00019 -0.00019 -0.00044 -0.00045 -0.00044 -0.00047 -0.00048 -0.00046 -0.00050 -0.00051 -0.00049 0.00022 0.00020 0.00017 0.00026 0.00024 0.00021 0.00026 0.00024 0.00021 -0.00013 -0.00013 -0.00013 -0.00016 -0.00016 -0.00017 -0.00013 -0.00013 -0.00013 -0.00006 -0.00004 -0.00005 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00043 -0.00041 -0.00043 -0.00043 -0.00041 -0.00042 -0.00041 -0.00039 -0.00041 -0.00013 -0.00012 -0.00013 -0.00015 -0.00014 -0.00015 -0.00015 -0.00014 -0.00014 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 0.00014 0.00012 0.00017 0.00016 0.00014 0.00019 0.00019 0.00018 0.00022 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00007 -0.00009 -0.00008 -0.00003 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 2.65948 1.88424 2.36820 2.98665 2.95087 2.92576 2.09711 2.92987 2.87481 2.09222 2.93839 2.95149 2.92778 2.09896 2.95843 2.09733 2.09225 2.92222 2.09142 2.09246 2.09969 2.09114 2.93450 2.93567 2.93359 2.95950 2.09945 2.09758 2.93579 2.93475 2.93277 2.09054 2.08830 2.08581 2.09344 2.08986 2.08896 2.09011 2.09086 2.09084 2.09113 2.09097 2.09116 2.09145 2.09146 2.08969 2.09174 2.09155 2.09131 2.09183 2.09125 2.08936 2.09160 2.09158 2.08867 1.89659 1.97851 1.93499 1.81324 1.95424 1.89490 1.87951 1.96448 1.93541 1.86427 1.92054 1.90823 1.86739 1.94124 1.94488 1.87115 1.93232 1.89534 1.87601 2.03890 1.89318 1.91989 1.88647 1.87349 1.84185 1.97742 1.88293 1.90459 1.92212 1.90399 1.86967 1.99327 1.90034 1.89298 1.91235 1.90225 1.85777 1.93151 1.87857 1.95076 1.89557 1.90780 1.89840 2.04548 1.89854 1.90417 1.89050 1.86676 1.84863 1.88329 1.92357 1.95267 1.89549 1.89825 1.90942 1.94427 1.94036 1.93247 1.87394 1.88696 1.88332 1.93131 1.93384 1.95714 1.87906 1.88233 1.87722 1.95281 1.92917 1.93513 1.87617 1.88340 1.88457 1.93831 1.93789 1.93603 1.88199 1.88360 1.88376 1.94045 1.92616 1.95116 1.88129 1.88537 1.87670 2.10949 1.95782 2.21584 1.93926 1.93700 1.93528 1.88368 1.88295 1.88343 1.93577 1.92978 1.95256 1.88291 1.88375 1.87641 1.93944 1.92292 1.95735 1.88008 1.88460 1.87656 -0.01343 3.12010 1.18709 -0.97289 -3.00167 -2.88083 1.24237 -0.78641 -0.86639 -3.02638 1.22803 -2.34752 1.79958 -0.20687 1.73056 -0.40553 -2.41198 -0.34220 -2.47828 1.79845 0.98534 -1.10401 3.08585 -3.06929 1.12455 -0.96877 -0.98745 -3.07679 1.11307 2.95335 0.82080 -1.20488 -1.16162 2.98901 0.96333 0.88453 -1.24802 3.00948 -1.62281 1.51012 2.47543 -0.67482 0.40404 -2.74621 -2.98099 1.15872 -0.85607 1.13691 -1.00656 -3.02135 -0.91136 -3.05484 1.21356 1.71699 -0.43370 -2.44271 -2.39380 1.73868 -0.27032 -0.33804 -2.48874 1.78545 1.09265 -3.10757 -1.00984 -1.07766 1.00530 3.10304 3.13798 -1.06224 1.03549 1.14872 -3.06556 -0.98208 -2.99490 -0.92600 1.15748 -1.01577 1.05313 3.13661 2.99428 -1.15198 0.87446 -1.17833 0.95859 2.98503 0.86899 3.00592 -1.25082 -1.09791 3.09496 1.00566 3.12673 1.03642 -1.05289 1.05787 -1.03245 -3.12175 1.06585 -1.02804 -3.12265 -3.12548 1.06381 -1.03080 -1.05069 3.13860 1.04399 -1.00185 -3.08852 1.10679 3.13698 1.05031 -1.03757 1.06988 -1.01679 -3.10466 -3.06917 1.14688 -0.98171 -0.91437 -2.98151 1.17309 1.07121 -0.99592 -3.12451 -1.02048 1.07559 -3.11449 1.06454 -3.12258 -1.02947 3.14114 -1.04598 1.04713 1.02870 3.11673 -1.07559 -1.03094 1.05709 -3.13523 -3.10051 -1.01247 1.07839 -1.02099 -3.10338 1.09024 1.05766 -1.02473 -3.11429 3.12551 1.04311 -1.04645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000002 0.004991 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.231668e-09 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 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 17 56 17 4 6 12 21 7 17 22 8 10 13 23 9 24 25 8 26 27 28 29 14 15 16 11 30 31 18 19 20 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 1.4074 0.9971 1.2532 1.5805 1.5615 1.5482 1.1097 1.5504 1.5213 1.1072 1.5549 1.5619 1.5493 1.1107 1.5655 1.1099 1.1072 1.5464 1.1067 1.1073 1.1111 1.1066 1.5529 1.5535 1.5524 1.5661 1.111 1.11 1.5536 1.553 1.552 1.1063 1.1051 1.1038 1.1078 1.1059 1.1054 1.106 1.1064 1.1064 1.1066 1.1065 1.1066 1.1067 1.1068 1.1058 1.1069 1.1068 1.1067 1.1069 1.1066 1.1056 1.1068 1.1068 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 A105 A106 17 4 4 4 6 6 12 3 3 3 7 7 17 8 8 8 10 10 13 3 3 3 9 9 24 4 4 4 8 8 26 5 5 5 7 7 28 6 6 6 14 14 15 5 5 5 11 11 30 10 10 10 18 18 19 3 3 3 32 32 33 5 5 5 35 35 36 9 9 9 38 38 39 9 9 9 41 41 42 9 9 9 44 44 45 1 1 2 11 11 11 47 47 48 11 11 11 50 50 51 11 11 11 53 53 54 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 56 6 12 21 12 21 21 7 17 22 17 22 22 10 13 23 13 23 23 9 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 14 15 16 15 16 16 11 30 31 30 31 31 18 19 20 19 20 20 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 2 4 4 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 108.665 113.359 110.8658 103.8929 111.9692 108.5699 107.6891 112.5565 110.8899 106.8163 110.04 109.3323 106.9926 111.2241 111.4318 107.2101 110.7135 108.5971 107.4865 116.8223 108.4708 110.0017 108.0871 107.3414 105.5306 113.2986 107.8833 109.1258 110.13 109.0893 107.1236 114.2053 108.8811 108.4602 109.57 108.9905 106.4435 110.6664 107.6335 111.771 108.6081 109.3092 108.7704 117.2008 108.7769 109.1012 108.316 106.9577 105.9177 107.9027 110.214 111.8805 108.6029 108.7612 109.4022 111.3982 111.1734 110.7229 107.3685 108.1151 107.9067 110.6553 110.8009 112.1353 107.6628 107.8496 107.5569 111.888 110.5332 110.8752 107.4971 107.9105 107.9776 111.0568 111.0335 110.9261 107.8299 107.9219 107.9314 111.1798 110.3606 111.7931 107.7898 108.0242 107.5273 120.8647 112.1729 126.9606 111.1115 110.982 110.8839 107.9267 107.8852 107.9122 110.9116 110.5682 111.8731 107.8829 107.9311 107.5103 111.1214 110.1745 112.1501 107.7208 107.9786 107.5186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56 56 6 6 6 12 12 12 21 21 21 4 4 4 12 12 12 21 21 21 4 4 4 6 6 6 21 21 21 3 3 3 17 17 17 22 22 22 3 3 7 7 22 22 10 10 10 13 13 13 23 23 23 8 8 8 13 13 13 23 23 23 8 8 8 10 10 10 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 6 6 6 15 15 15 16 16 16 6 6 6 14 14 14 16 16 16 6 6 6 14 14 14 15 15 15 5 5 5 30 30 30 31 31 31 10 10 10 19 19 19 20 20 20 10 10 10 18 18 18 20 20 20 10 10 10 18 18 18 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 4 7 17 22 7 17 22 7 17 22 9 24 25 9 24 25 9 24 25 32 33 34 32 33 34 32 33 34 8 26 27 8 26 27 8 26 27 1 2 1 2 1 2 7 28 29 7 28 29 7 28 29 11 30 31 11 30 31 11 30 31 35 36 37 35 36 37 35 36 37 14 15 16 14 15 16 14 15 16 5 28 29 5 28 29 5 28 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 18 19 20 18 19 20 18 19 20 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 -0.7692 178.7685 68.0268 -55.732 -171.972 -165.0505 71.1907 -45.0493 -49.6298 -173.3887 70.3713 -134.5139 103.0961 -11.8651 99.1455 -23.2445 -138.2057 -19.6159 -142.0059 103.0329 56.4629 -63.2471 176.814 -175.8527 64.4373 -55.5016 -56.5715 -176.2815 63.7796 169.2318 47.0448 -69.0178 -66.539 171.274 55.2114 50.6959 -71.4911 172.4463 -92.9702 86.5332 141.8419 -38.6546 23.1608 -157.3358 -170.7728 66.416 -49.024 65.1671 -57.644 -173.0841 -52.189 -175.0001 69.5598 98.3637 -24.861 -139.9666 -137.17 99.6053 -15.5002 -19.3832 -142.6079 102.2865 62.6116 -178.043 -57.8517 -61.7363 57.6091 177.8003 179.8001 -60.8545 59.3368 65.8201 -175.6413 -56.2664 -171.5908 -53.0522 66.3227 -58.1958 60.3428 179.7178 171.584 -65.9802 50.1274 -67.4892 54.9466 171.0542 49.8132 172.249 -71.6434 -62.898 177.3352 57.6273 179.1572 59.3904 -60.3175 60.6198 -59.147 -178.8549 61.0703 -58.9012 -178.9137 -179.0767 60.9519 -59.0606 -60.1997 179.8288 59.8163 -57.3992 -176.9563 63.4177 179.7386 60.1816 -59.4445 61.3024 -58.2547 -177.8808 -175.8587 65.7045 -56.2573 -52.3989 -170.8358 67.2024 61.3646 -57.0722 -179.034 -58.4741 61.6217 -178.4521 60.9889 -178.9153 -58.9891 179.9694 -59.9348 59.9914 58.9392 178.575 -61.6275 -59.0674 60.5685 -179.6341 -177.6441 -58.0082 61.7892 -58.4941 -177.8059 62.4707 60.6014 -58.7104 -178.4338 179.0797 59.7679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 248.19139999999987 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19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.1805 0.2439 -1.0766 1.1186 -127.2778 -124.4974 -132.5498 1.0419 -0.4450 1.4199 0.8305 3.6110 -4.4415 1.0419 -0.4450 1.4199 6.1342 -44.3443 12.9793 -3.4817 2.0770 10.2897 -6.2195 12.3271 4.5099 -0.7025 -8766.7188 -1698.2821 -1247.5771 323.0344 99.2294 341.2954 -118.7281 64.0197 -142.5700 -1740.1052 -1653.3749 -587.4021 -51.8998 51.2531 126.2123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:13,12,18,19,20,14,15,16,8,7,10,6,5,3,4,17,11,9,1,2/E:(3,4,5)(6,7,8)/CRV:16.3,20.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s5s7;s6;s5;s10;s3;s5;s9;s9;s9;s1s2s4;s11;s11;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4971265 0.1434017 0.1296690 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= 264 265 265 265 265 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 18528 NPrTT= 90628 LenC2= 16097 LenP2D= 49118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.42D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 264 264 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -856.127070001036 -856.376544144972 -0.249474143936 -856.689042064064 -0.312497919092 -855.532945570167 1.156096493897 -856.655854121103 -1.122908550936 -856.797520301586 -0.141666180483 -856.797734877908 -0.000214576322 -856.798076776880 -0.000341898972 -856.798087951465 -0.000011174585 -856.798161303173 -0.000073351708 -856.798164636522 -0.000003333349 -856.798164055003 0.000000581520 -856.798164757207 -0.000000702204 -856.798164783711 -0.000000026503 -856.798164784672 -0.000000000961 -856.798164784752 -0.000000000080 -856.798164784771 -0.000000000019 -856.798164785 17 8.530385314859e+02 -5.449289878769e+03 2.010964864132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243878 IEndB= 243878 NGot= 402653184 MDV= 402500203 LenX= 402500203 LenY= 402425778 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10271234e-02 9.59754986e-02 -4.23571984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000725337 -0.016311264 -0.027249692 -0.007435973 0.006722318 0.070251198 0.002030822 0.000307684 -0.006587722 -0.000555922 0.009976004 -0.007631380 -0.001006896 -0.001353298 -0.000781358 -0.003183045 0.001653153 0.008796455 0.001389193 0.003193833 0.000222519 -0.000977174 -0.000892070 0.006784682 0.001199039 -0.000455772 0.004458065 -0.003785624 0.003502533 0.001019266 -0.006440702 -0.001086697 -0.001907003 0.006217367 -0.001013645 -0.002680222 0.003185764 0.002437271 0.003024150 0.000547427 0.000013710 0.000260464 -0.000099393 0.000686311 -0.000928030 -0.000233005 0.000447854 -0.000329584 0.003149655 -0.004117119 -0.053911358 0.001547252 0.000053456 0.002034948 0.001720886 -0.000519852 -0.000375827 0.002811208 0.000613561 0.001233147 -0.003183758 -0.007824819 0.002508348 0.001447640 -0.000074027 0.011056400 0.000425172 -0.002395995 -0.007567915 0.002156811 -0.001025489 -0.001042361 0.002543849 0.002218979 -0.000974033 0.000605198 -0.002164931 -0.001268483 -0.001787204 -0.001507181 -0.001488463 0.000027183 0.001370813 -0.002758549 0.000977103 0.000904813 0.000375803 0.000907666 -0.003473461 -0.001161205 -0.001290840 0.002362240 0.001301252 -0.002211482 0.000016426 -0.007064673 -0.001771714 -0.004304109 0.002940208 0.005164626 0.001043019 0.000683052 -0.002923403 -0.002782374 -0.006925484 -0.003719965 0.005335528 0.002380464 0.006659466 0.002971504 -0.000386415 -0.001342111 0.001703925 -0.006214203 0.005540198 0.005310953 0.001650581 -0.006479357 -0.000203505 0.004380214 0.003631992 -0.007238582 0.001007193 -0.007141212 0.000294459 0.003356705 0.004937624 0.006630870 0.001023104 0.003410771 -0.007018002 0.001959585 0.003847942 0.006499308 0.002315770 -0.001387715 0.000488936 -0.007524520 -0.003074377 0.007219494 -0.003524285 0.000074577 -0.006337884 -0.005683015 -0.002959590 -0.002014137 0.007323647 -0.004354598 0.006420544 -0.003675392 -0.003303187 -0.002897432 0.006632951 0.004732639 0.001694280 0.002643087 -0.001086352 -0.005938540 -0.005654666 -0.004366982 -0.000840189 0.006623898 0.006109849 0.000982306 0.001581199 -0.000172000 0.000714288 0.005467483 0.070251198 0.008192212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.810589236025 -856.810599035142 -0.000009799118 -856.810599027837 0.000000007306 -856.810599048886 -0.000000021049 -856.810599050793 -0.000000001908 -856.810599051935 -0.000000001142 -856.810599051995 -0.000000000060 -856.810599052 7 8.521211764172e+02 -5.400021027207e+03 1.986917252214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243878 IEndB= 243878 NGot= 402653184 MDV= 402500203 LenX= 402500203 LenY= 402425778 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808187 -18.763814 -10.031615 -9.916716 -9.909117 -9.908733 -9.903989 -9.892938 -9.891489 -9.884119 -9.881433 -9.878702 -9.878286 -9.877115 -9.876977 -9.875676 -9.875190 -9.873020 -9.872511 -9.870065 -1.012722 -0.931652 -0.756789 -0.742049 -0.729355 -0.705741 -0.670358 -0.626967 -0.612191 -0.609460 -0.605665 -0.604524 -0.602827 -0.599921 -0.573118 -0.534753 -0.501751 -0.496834 -0.474839 -0.464420 -0.440249 -0.425649 -0.412403 -0.404206 -0.402537 -0.394834 -0.391195 -0.383137 -0.382844 -0.372788 -0.370710 -0.364753 -0.361533 -0.353859 -0.351317 -0.346208 -0.335674 -0.332217 -0.329941 -0.327990 -0.320085 -0.313669 -0.312432 -0.308145 -0.307206 -0.305004 -0.297380 -0.294382 -0.294073 -0.283984 -0.280313 -0.273786 -0.270829 -0.268480 -0.266467 -0.260952 -0.258048 -0.256922 -0.248327 -0.227528 -0.051249 0.039371 0.070399 0.076041 0.082726 0.089694 0.094094 0.099279 0.102194 0.110739 0.115843 0.119155 0.121731 0.123037 0.128470 0.129632 0.130179 0.133523 0.135785 0.139765 0.143344 0.146945 0.147570 0.155371 0.160395 0.163276 0.164107 0.167472 0.172037 0.172247 0.174432 0.176960 0.179920 0.181658 0.186575 0.190905 0.194523 0.195950 0.201237 0.204325 0.206512 0.220422 0.223235 0.225155 0.231691 0.234502 0.238011 0.240823 0.245019 0.248513 0.253202 0.256798 0.263340 0.271071 0.281587 0.284596 0.288622 0.290339 0.293011 0.298376 0.304657 0.312031 0.315029 0.321387 0.331877 0.338283 0.349974 0.352516 0.363084 0.363958 0.366910 0.373141 0.375568 0.382177 0.385077 0.387662 0.392483 0.394224 0.399508 0.407466 0.411073 0.425671 0.431382 0.435278 0.441788 0.448609 0.451880 0.474957 0.483516 0.496591 0.499528 0.506059 0.511164 0.517483 0.524235 0.535503 0.541784 0.545488 0.557753 0.559854 0.562472 0.571536 0.579838 0.588427 0.619062 0.633170 0.642218 0.663167 0.710615 0.715783 0.745193 0.772930 0.782800 0.825236 0.828589 0.834280 0.841206 0.868381 0.877919 0.900370 0.914155 0.933415 0.948260 0.958166 0.961715 0.972345 0.976892 0.985579 0.997824 1.007975 1.025263 1.034417 1.049376 1.060340 1.067821 1.071041 1.076080 1.082112 1.084121 1.099511 1.108297 1.113618 1.121644 1.136659 1.141793 1.151576 1.157354 1.165983 1.169003 1.170753 1.189767 1.195079 1.204414 1.232615 1.240833 1.246709 1.283292 1.285364 1.298728 1.303599 1.310155 1.314574 1.333300 1.353153 1.393260 1.412729 1.439683 1.446632 1.461877 1.574082 1.654698 1.783992 22.412275 22.493863 22.521233 22.543899 22.590640 22.637608 22.646266 22.651287 22.651986 22.656185 22.666799 22.667657 22.686982 22.695983 22.705689 22.712495 22.715577 22.736023 41.464357 41.569938 29.115882 29.116762 15.956662 15.956479 15.958979 15.961394 15.961579 15.959217 15.956827 15.956858 15.956950 15.957263 15.956091 15.956523 15.956593 15.956744 15.956474 15.956489 15.956696 15.956547 2.506583 2.857010 1.328983 1.296534 1.359851 1.358430 1.405122 1.546095 1.320001 1.324429 1.324599 1.332517 1.366258 1.361729 1.580580 1.449626 1.579867 1.245943 1.277554 1.298040 1.396635 1.067160 1.660961 1.208454 1.245069 0.980537 1.073632 1.075473 1.082666 1.096510 1.076652 1.087237 1.149770 1.178046 1.031290 1.467921 1.101916 1.308581 1.101045 1.227588 1.122501 1.143566 1.130928 1.087416 1.167376 1.123698 1.282290 1.205974 1.211125 1.283192 1.147575 1.447994 2.037596 1.355125 1.373004 1.346746 1.294678 1.298708 1.440363 2.356832 2.287197 1.538929 1.069125 1.088816 1.041957 1.108114 1.159222 1.045374 1.035515 1.089520 1.078631 1.328116 1.114046 1.108399 1.082873 1.242931 1.116119 1.069186 1.194191 1.475050 1.204024 1.001363 1.322280 1.138697 1.019298 1.133308 1.049695 1.099912 1.104977 1.161448 0.992344 1.197391 1.058236 1.159632 1.206281 1.336661 1.155908 1.016819 1.185389 1.342361 1.293409 1.301616 1.293248 1.409500 1.448631 1.321844 1.470760 1.382119 1.471796 1.486713 1.511897 1.486758 1.480801 1.361830 1.538856 1.413376 1.184422 1.219826 1.190428 1.433258 1.515899 1.371863 1.498382 1.576962 1.718353 1.592008 1.897108 1.895045 1.897084 1.872733 1.742458 2.084815 1.975857 2.134474 1.739204 1.896063 1.259330 1.177223 1.389389 2.036067 2.245781 2.019360 2.352248 2.263465 2.251033 2.316703 2.255944 2.115064 2.133658 2.300721 2.622080 2.004397 2.139769 2.218089 1.963837 2.002148 2.098472 2.006433 1.930716 2.125857 2.077247 2.042080 2.015670 2.144147 1.843965 2.091983 2.086075 1.920981 2.300194 2.277360 2.451052 2.054230 2.518033 2.736271 2.779169 2.753589 2.907449 2.428399 2.951667 2.965965 3.040156 2.872001 2.825484 3.135490 3.164700 2.966814 3.139828 3.035107 2.776925 2.875938 2.930256 2.791355 2.763487 2.862468 2.710062 2.746580 2.743918 2.837746 2.723373 2.760540 2.719210 2.678978 2.746847 2.622045 2.629572 2.742630 2.602244 2.620480 2.764181 2.687670 2.706053 2.710328 2.747452 2.755357 2.794365 2.683759 2.677292 2.612191 2.706549 2.710345 2.805961 2.704334 2.746492 2.936487 2.951339 3.032756 2.920240 3.156493 2.989621 3.088427 4.724813 5.235747 57.407948 57.414965 57.409457 57.412101 57.407506 57.405750 57.398258 57.397996 57.398483 57.398860 57.389913 57.392452 57.395984 57.385726 57.378287 57.386714 57.382889 57.386573 105.853539 105.838848 8.521211764172D+02 PT12400.200S 2018-02-24T09:40:59.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13232 0.85939 0.95109 0.87898 1.24536 1.00481 1.21297 0.49996 0.21153 0.42338 1.13244 0.85921 0.97269 0.83060 1.03644 1.29025 1.08857 0.36136 0.43880 0.19767 1.17433 0.81400 0.72185 0.58417 0.83417 0.89625 0.88133 0.00255 0.09962 0.03988 1.17429 0.81395 0.72233 0.62073 0.88291 0.85524 0.90211 0.00353 0.00760 0.14612 1.17432 0.81407 0.72252 0.55952 0.86771 0.85429 0.89449 -0.00973 0.00345 0.07591 1.17428 0.81410 0.71910 0.67565 0.90919 0.88819 0.86970 0.17816 0.14861 0.08016 1.17426 0.81410 0.72029 0.65517 0.87398 0.87559 0.91939 0.07179 0.15474 0.20345 1.17428 0.81406 0.72006 0.66423 0.86638 0.89112 0.90699 0.08534 0.15874 0.18245 1.17438 0.81404 0.72806 0.45971 0.85544 0.85335 0.85693 -0.02221 -0.00898 -0.02551 1.17431 0.81407 0.72151 0.67643 0.86938 0.91422 0.87311 0.07793 0.20734 0.14689 1.17439 0.81407 0.72958 0.45057 0.85570 0.85518 0.85385 -0.02364 -0.03490 0.00025 1.17421 0.81419 0.72376 0.71306 0.91423 0.89858 0.91199 0.22273 0.18861 0.23139 1.17423 0.81424 0.72640 0.70044 0.92291 0.89325 0.90353 0.25312 0.18485 0.21406 1.17424 0.81422 0.72599 0.69622 0.91376 0.88631 0.91899 0.20044 0.17066 0.22632 1.17425 0.81421 0.72651 0.69619 0.92079 0.92223 0.87336 0.23573 0.23623 0.14626 1.17423 0.81424 0.72630 0.69246 0.88650 0.92225 0.91155 0.16762 0.24028 0.21154 1.17462 0.81375 0.81022 0.25920 0.72851 0.86209 0.86267 0.18681 0.10028 0.09070 1.17425 0.81421 0.72686 0.69461 0.87496 0.92005 0.92038 0.14967 0.23578 0.23305 1.17424 0.81424 0.72625 0.69205 0.92298 0.89339 0.90218 0.22992 0.17803 0.20076 1.17423 0.81424 0.72588 0.69537 0.91911 0.88786 0.91428 0.21836 0.16867 0.22501 0.51333 0.28719 0.50571 0.26174 0.51471 0.30350 0.51491 0.28172 0.51259 0.25859 0.51578 0.27360 0.51180 0.27036 0.51502 0.28123 0.51812 0.24325 0.51708 0.27660 0.51595 0.28808 0.51618 0.26696 0.51514 0.24820 0.51661 0.24308 0.51575 0.26639 0.51562 0.26328 0.51803 0.26531 0.51812 0.27876 0.51537 0.27043 0.51658 0.26605 0.51589 0.26884 0.51568 0.26673 0.51616 0.27182 0.51614 0.27019 0.51551 0.27174 0.51835 0.26103 0.51647 0.27073 0.51635 0.26994 0.51592 0.27044 0.51635 0.27010 0.51556 0.27033 0.51711 0.27074 0.51661 0.27682 0.51560 0.27213 0.51641 0.25260 0.47534 0.15984 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 55 56 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.419811 -0.208046 -0.048148 -0.128804 0.043463 -0.457139 -0.462772 -0.463659 0.314801 -0.475185 0.324937 -0.792762 -0.787023 -0.727171 -0.745755 -0.746987 0.111165 -0.743808 -0.734038 -0.743027 0.199486 0.232549 0.181786 0.203372 0.228825 0.210614 0.217840 0.203749 0.238636 0.206318 0.195974 0.216859 0.236652 0.240304 0.217852 0.221100 0.216661 0.203114 0.214207 0.217370 0.215264 0.217588 0.212024 0.213674 0.212754 0.220619 0.212801 0.213708 0.213636 0.213544 0.214113 0.212146 0.206562 0.212262 0.230986 0.364819 0.00000 -9.90873 -9.90399 -9.89294 -9.89149 -9.88412 -9.88143 -9.87870 -9.87829 -9.87711 -9.87698 -9.87568 -9.87519 -9.87302 -9.87251 -9.87007 -1.01272 -0.93165 -0.75679 -0.74205 -0.72935 -0.70574 -0.67036 -0.62697 -0.61219 -0.60946 -0.60566 -0.60452 -0.60283 -0.59992 -0.57312 -0.53475 -0.50175 -0.49683 -0.47484 -0.46442 -0.44025 -0.42565 -0.41240 -0.40421 -0.40254 -0.39483 -0.39119 -0.38314 -0.38284 -0.37279 -0.37071 -0.36475 -0.36153 -0.35386 -0.35132 -0.34621 -0.33567 -0.33222 -0.32994 -0.32799 -0.32008 -0.31367 -0.31243 -0.30814 -0.30721 -0.30500 -0.29738 -0.29438 -0.29407 -0.28398 -0.28031 -0.27379 -0.27083 -0.26848 -0.26647 -0.26095 -0.25805 -0.25692 -0.24833 -0.22753 -0.05125 0.03937 0.07040 0.07604 0.08273 0.08969 0.09409 0.09928 0.10219 0.11074 0.11584 0.11916 0.12173 0.12304 0.12847 0.12963 0.13018 0.13352 0.13579 0.13977 0.14334 0.14695 0.14757 0.15537 0.16040 0.16328 0.16411 0.16747 0.17204 0.17225 0.17443 0.17696 0.17992 0.18166 0.18657 0.19090 0.19452 0.19595 0.20124 0.20433 0.20651 0.22042 0.22324 0.22516 0.23169 0.23450 0.23801 0.24082 0.24502 0.24851 0.25320 0.25680 0.26334 0.27107 0.28159 0.28460 0.28862 0.29034 0.29301 0.29838 0.30466 0.31203 0.31503 0.32139 0.33188 0.33828 0.34997 0.35252 0.36308 0.36396 0.36691 0.37314 0.37557 0.38218 0.38508 0.38766 0.39248 0.39422 0.39951 0.40747 0.41107 0.42567 0.43138 0.43528 0.44179 0.44861 0.45188 0.47496 0.48352 0.49659 0.49953 0.50606 0.51116 0.51748 0.52423 0.53550 0.54178 0.54549 0.55775 0.55985 0.56247 0.57154 0.57984 0.58843 0.61906 0.63317 0.64222 0.66317 0.71061 0.71578 0.74519 0.77293 0.78280 0.82524 0.82859 0.83428 0.84121 0.86838 0.87792 0.90037 0.91415 0.93341 0.94826 0.95817 0.96172 0.97235 0.97689 0.98558 0.99782 1.00797 1.02526 1.03442 1.04938 1.06034 1.06782 1.07104 1.07608 1.08211 1.08412 1.09951 1.10830 1.11362 1.12164 1.13666 1.14179 1.15158 1.15735 1.16598 1.16900 1.17075 1.18977 1.19508 1.20441 1.23262 1.24083 1.24671 1.28329 1.28536 1.29873 1.30360 1.31016 1.31457 1.33330 1.35315 1.39326 1.41273 1.43968 1.44663 1.46188 1.57408 1.65470 1.78399 22.41228 22.49386 22.52123 22.54390 22.59064 22.63761 22.64627 22.65129 22.65199 22.65618 22.66680 22.66766 22.68698 22.69598 22.70569 22.71249 22.71558 22.73602 41.46436 41.56994 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80819 -18.76381 -10.03161 -9.91672 -9.90912 -9.90873 -9.90399 -9.89294 -9.89149 -9.88412 -9.88143 -9.87870 -9.87829 -9.87711 -9.87698 -9.87568 -9.87519 -9.87302 -9.87251 -9.87007 -1.01272 -0.93165 -0.75679 -0.74205 -0.72935 -0.70574 -0.67036 -0.62697 -0.61219 -0.60946 -0.60566 -0.60452 -0.60283 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13239 0.85932 0.95581 0.89305 1.25096 0.99669 1.19015 0.50097 0.21870 0.41594 1.13253 0.85914 0.97519 0.85668 1.02692 1.29874 1.05083 0.36990 0.45968 0.21363 1.17437 0.81401 0.72238 0.59391 0.82061 0.89424 0.87844 0.00346 0.08916 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0.70196 0.88257 0.91493 0.90155 0.17488 0.23478 0.20441 1.17472 0.81376 0.81049 0.28842 0.71509 0.83362 0.85794 0.19186 0.09170 0.09481 1.17429 0.81423 0.72532 0.70400 0.87165 0.91206 0.91099 0.15411 0.23010 0.22659 1.17428 0.81427 0.72496 0.69926 0.91621 0.88984 0.89124 0.23596 0.18401 0.18848 1.17427 0.81427 0.72430 0.70436 0.91478 0.87894 0.90688 0.21696 0.16951 0.21996 0.51707 0.28430 0.51186 0.25968 0.51749 0.29186 0.51375 0.29172 0.51351 0.26184 0.51562 0.27983 0.51175 0.27360 0.51332 0.29066 0.51800 0.24576 0.51468 0.28877 0.51443 0.29547 0.51162 0.27646 0.51113 0.25691 0.51316 0.25011 0.51076 0.27915 0.51148 0.27215 0.51367 0.26591 0.51308 0.28529 0.51078 0.28042 0.51148 0.27827 0.51122 0.27834 0.51101 0.27547 0.51118 0.28091 0.51137 0.27974 0.51081 0.28187 0.51349 0.27165 0.51137 0.28103 0.51137 0.27959 0.51105 0.27999 0.51143 0.28210 0.51090 0.28090 0.51266 0.27430 0.51167 0.28723 0.51095 0.28447 0.51194 0.25776 0.47397 0.15677 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 55 56 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.413987 -0.243254 -0.047269 -0.141568 0.019886 -0.435551 -0.445121 -0.448003 0.295541 -0.443249 0.301815 -0.769210 -0.775697 -0.708210 -0.723942 -0.728358 0.127580 -0.723340 -0.718514 -0.724224 0.198623 0.228463 0.190647 0.194524 0.224643 0.204548 0.214647 0.196017 0.236235 0.196550 0.190098 0.211916 0.231969 0.236737 0.210087 0.216362 0.220418 0.201629 0.208801 0.210253 0.210441 0.213518 0.207911 0.208895 0.207318 0.214864 0.207598 0.209041 0.208958 0.206471 0.208208 0.213046 0.201098 0.204582 0.230299 0.369258 0.00000 1.90157754e-01 3.70476718e-02 -4.29512499e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4833 0.0942 -1.0917 1.1976 -127.2383 -124.7966 -132.7515 0.6954 -0.2001 0.0497 1.0238 3.4655 -4.4894 0.6954 -0.2001 0.0497 9.9238 -43.9226 2.6833 -1.3093 2.3545 10.0140 -4.5586 10.0240 12.2437 -1.3213 -9367.5263 -1789.6088 -1138.5764 314.8158 98.4759 321.2037 -144.7058 80.6262 -107.6936 -1852.9139 -1744.2492 -574.1757 -49.7656 60.6940 120.5229 0 -856.8105991 9.432E-9 4.972E-6 0.7611918,2.5765484,-3.3377403,0.5170453,-0.1488054,0.0369348 C01 [X(C18H36O2)] 0.1901578 0.0370477 -0.4295125 @ 0.000001870 0.000020246 0.000006415 -0.000000303 0.000000863 0.000008459 0.000007450 0.000003944 0.000002084 -0.000002682 0.000009208 -0.000000787 -0.000002769 -0.000006336 0.000002838 -0.000001310 0.000000893 -0.000000285 -0.000000079 0.000001452 0.000000085 0.000002059 0.000001183 0.000000826 -0.000002356 0.000001211 -0.000000038 0.000001475 0.000002980 0.000000356 0.000002779 -0.000004839 -0.000002921 0.000000260 0.000006985 -0.000003660 -0.000002121 0.000002630 0.000004825 -0.000000969 0.000002863 0.000004926 0.000000545 -0.000000929 0.000001458 -0.000000545 0.000006337 0.000001606 0.000003027 -0.000023160 -0.000032533 -0.000003296 -0.000006515 -0.000001780 0.000001274 -0.000007417 0.000001713 0.000000087 -0.000005206 -0.000001503 -0.000000946 0.000004739 0.000000195 0.000003187 0.000004458 -0.000004203 -0.000003722 -0.000003476 0.000005268 0.000001306 0.000001384 -0.000003166 0.000000961 -0.000002125 -0.000002315 -0.000000997 0.000001380 0.000002115 -0.000000176 -0.000001753 0.000000460 0.000000046 0.000002538 -0.000001645 0.000002700 0.000001050 -0.000003251 0.000000176 0.000000096 -0.000002591 -0.000000405 -0.000000108 0.000005585 0.000002027 0.000008252 -0.000004913 0.000003150 0.000005140 -0.000005930 0.000002039 0.000006811 -0.000003785 -0.000002365 0.000003462 0.000004393 -0.000002324 0.000000339 0.000005634 -0.000003071 0.000001811 0.000005746 -0.000000593 0.000004078 0.000004324 -0.000002356 0.000002078 0.000006418 -0.000001983 -0.000000791 0.000004695 -0.000000286 -0.000000839 -0.000000054 -0.000001162 -0.000003016 0.000001432 -0.000001238 -0.000000667 0.000003564 0.000001077 0.000003711 -0.000000685 -0.000000989 0.000004753 0.000003323 -0.000000236 0.000006141 0.000001385 -0.000000095 -0.000005025 0.000001147 0.000001171 -0.000003316 -0.000002356 0.000000316 -0.000007069 -0.000000949 -0.000001749 -0.000007011 0.000003950 -0.000002150 -0.000010296 0.000001656 -0.000001436 -0.000006877 0.000003024 0.000001114 -0.000004397 -0.000004261 0.000000220 -0.000008039 -0.000003515 0.000000753 -0.000004143 -0.000002251 0.000003637 0.000000333 -0.000010526 248.19139999999987 AuxInfo=1/0/N:13,12,18,19,20,14,15,16,8,7,10,6,5,3,4,17,11,9,1,2/E:(3,4,5)(6,7,8)/CRV:16.3,20.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s5s7;s6;s5;s10;s3;s5;s9;s9;s9;s1s2s4;s11;s11;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000256370 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H36O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:13,12,18,19,20,14,15,16,8,7,10,6,5,3,4,17,11,9,1,2/E:(3,4,5)(6,7,8)/CRV:16.3,20.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s5s7;s6;s5;s10;s3;s5;s9;s9;s9;s1s2s4;s11;s11;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3873.inp" -scrdir="/scratch/" chk=000256370-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 000256370 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 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 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 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| 0.000514 0.000091 0.067471 0.023107 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.121697e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.1719825195 272 624 272 80 80 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 56 56 56 1.00e+00 60 F C18H36O2 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 0 0 248.19139999999987 AuxInfo=1/0/N:13,12,18,19,20,14,15,16,8,7,10,6,5,3,4,17,11,9,1,2/E:(3,4,5)(6,7,8)/CRV:16.3,20.1/rA:56OO1CCCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s5s7;s6;s5;s10;s3;s5;s9;s9;s9;s1s2s4;s11;s11;s11;s3;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4971264 0.1434017 0.1296690 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= 18528 NPrTT= 90628 LenC2= 16097 LenP2D= 49118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.42D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 266 266 266 266 266 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -856.162131349686 -856.397528532297 -0.235397182611 -856.632551921956 -0.235023389659 -854.578519835435 2.054032086520 -856.545528107084 -1.967008271648 -856.808977874447 -0.263449767363 -856.809889695621 -0.000911821173 -856.810457734143 -0.000568038522 -856.810469539965 -0.000011805822 -856.810484269989 -0.000014730023 -856.810486548159 -0.000002278171 -856.810485060718 0.000001487441 -856.810487250562 -0.000002189844 -856.810487334557 -0.000000083995 -856.810487337235 -0.000000002678 -856.810487337318 -0.000000000083 -856.810487337327 -0.000000000009 -856.810487337 17 8.521215566750e+02 -5.400021319386e+03 1.986917292854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244342 IEndB= 244342 NGot= 402653184 MDV= 402499739 LenX= 402499739 LenY= 402425314 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652348 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= 750000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.83D+02 3.75D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.00D+01 1.05D+00. 168 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 6.20D-02 2.55D-02. 168 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.04D-05 2.23D-04. 62 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 4.44D-10 2.03D-06. 3 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.93D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 737 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.894 2.943 197.388 4.766 0.145 179.631 305.387 0.789 321.127 11.384 -8.436 324.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8790.100S 2018-02-24T10:17:52.000+01:00 -18.80819 -18.76382 -10.03162 -9.91671 -9.90911 -9.90873 -9.90397 -9.89295 -9.89149 -9.88412 -9.88142 -9.87868 -9.87828 -9.87711 -9.87699 -9.87568 -9.87519 -9.87302 -9.87250 -9.87005 -1.01273 -0.93166 -0.75679 -0.74204 -0.72935 -0.70574 -0.67036 -0.62697 -0.61219 -0.60947 -0.60566 -0.60452 -0.60282 -0.59992 -0.57312 -0.53476 -0.50175 -0.49684 -0.47484 -0.46441 -0.44025 -0.42565 -0.41241 -0.40420 -0.40253 -0.39483 -0.39119 -0.38314 -0.38285 -0.37279 -0.37071 -0.36475 -0.36153 -0.35386 -0.35132 -0.34621 -0.33567 -0.33221 -0.32994 -0.32799 -0.32008 -0.31367 -0.31243 -0.30814 -0.30721 -0.30501 -0.29738 -0.29438 -0.29407 -0.28398 -0.28031 -0.27379 -0.27083 -0.26848 -0.26647 -0.26095 -0.25805 -0.25692 -0.24832 -0.22753 -0.05126 0.03937 0.07040 0.07604 0.08272 0.08968 0.09409 0.09928 0.10219 0.11074 0.11584 0.11915 0.12173 0.12304 0.12847 0.12963 0.13018 0.13353 0.13579 0.13977 0.14335 0.14694 0.14757 0.15537 0.16041 0.16328 0.16411 0.16749 0.17203 0.17225 0.17444 0.17697 0.17993 0.18166 0.18658 0.19091 0.19453 0.19596 0.20124 0.20433 0.20652 0.22042 0.22323 0.22515 0.23169 0.23451 0.23801 0.24082 0.24502 0.24851 0.25320 0.25680 0.26334 0.27107 0.28160 0.28460 0.28863 0.29035 0.29301 0.29839 0.30468 0.31203 0.31503 0.32137 0.33188 0.33828 0.34998 0.35252 0.36309 0.36396 0.36690 0.37315 0.37557 0.38218 0.38508 0.38767 0.39248 0.39422 0.39951 0.40747 0.41108 0.42568 0.43138 0.43528 0.44180 0.44861 0.45188 0.47497 0.48352 0.49660 0.49953 0.50606 0.51118 0.51751 0.52425 0.53553 0.54178 0.54549 0.55778 0.55985 0.56248 0.57156 0.57983 0.58842 0.61906 0.63317 0.64222 0.66315 0.71062 0.71579 0.74520 0.77291 0.78279 0.82523 0.82858 0.83427 0.84120 0.86838 0.87792 0.90037 0.91415 0.93341 0.94827 0.95817 0.96172 0.97235 0.97691 0.98558 0.99782 1.00797 1.02527 1.03441 1.04939 1.06036 1.06783 1.07104 1.07609 1.08211 1.08412 1.09951 1.10829 1.11362 1.12165 1.13666 1.14179 1.15158 1.15735 1.16598 1.16900 1.17075 1.18976 1.19508 1.20442 1.23262 1.24084 1.24671 1.28329 1.28536 1.29874 1.30360 1.31017 1.31457 1.33330 1.35315 1.39326 1.41273 1.43969 1.44662 1.46187 1.57409 1.65473 1.78398 22.41227 22.49387 22.52123 22.54390 22.59064 22.63761 22.64626 22.65129 22.65198 22.65619 22.66680 22.66766 22.68698 22.69599 22.70569 22.71250 22.71558 22.73602 41.46436 41.56993 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 55 56 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.414008 -0.243270 -0.047310 -0.141095 0.019323 -0.435513 -0.445078 -0.447960 0.295423 -0.442569 0.301575 -0.769170 -0.775680 -0.708191 -0.723920 -0.728235 0.127473 -0.723200 -0.718531 -0.724090 0.198555 0.228385 0.190767 0.194511 0.224586 0.204514 0.214606 0.196020 0.236225 0.196434 0.190014 0.211888 0.231947 0.236723 0.210102 0.216388 0.220412 0.201649 0.208822 0.210245 0.210443 0.213521 0.207898 0.208858 0.207309 0.214831 0.207585 0.209005 0.208949 0.206462 0.208208 0.213047 0.201050 0.204568 0.230259 0.369243 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.044765 -0.243270 0.151246 0.087291 0.210089 -0.016417 -0.025958 -0.015715 0.295423 -0.056121 0.301575 -0.088612 -0.128778 -0.087476 -0.092058 -0.097238 0.127473 -0.097661 -0.090814 -0.088213 0.00000 -1.97765178e-01 3.21414074e-02 -4.26598428e-01 2.25894087e+02 2.94273808e+00 1.97387806e+02 4.76614202e+00 1.45065788e-01 1.79630517e+02 -18.0680 -8.2548 -0.0003 0.0005 0.0007 4.7315 14.0062 22.0317 30.5517 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0375 21.2411 30.5471 37.7544 46.3459 54.2583 66.2403 80.3372 108.2728 113.3406 141.8912 167.0915 179.5141 184.1645 197.7372 205.9389 221.9521 233.8436 236.0151 244.5459 248.9161 255.2899 274.8918 276.7113 280.2801 285.4706 301.8850 330.7470 341.5486 351.5330 374.0750 391.8238 394.6258 402.3004 404.9839 434.4360 450.6777 455.5001 486.4478 506.7218 532.6731 604.1012 631.9218 709.8419 726.8050 733.9426 754.4677 810.7040 838.6399 858.7044 863.4735 873.7292 896.9815 915.1533 921.2489 923.0787 924.8718 928.1092 936.4645 939.2726 950.2348 959.8703 978.1266 1004.9802 1007.0100 1009.2989 1014.9271 1024.1662 1040.0292 1045.5340 1070.7669 1082.1655 1092.9934 1112.7065 1128.4206 1133.5925 1172.0351 1198.4696 1203.0824 1206.3693 1216.3812 1223.0609 1245.7087 1247.4980 1251.7198 1259.9370 1272.6512 1287.3986 1290.2443 1297.3202 1309.7921 1326.0712 1331.3006 1344.3551 1346.8488 1354.7495 1370.3824 1371.6591 1373.6778 1376.3176 1381.1350 1386.6256 1396.3465 1398.6511 1401.5066 1448.6287 1455.8892 1457.8259 1458.8727 1460.5535 1462.6924 1464.8995 1466.6060 1468.7583 1470.3108 1476.0224 1476.0861 1476.7736 1481.4074 1484.2895 1484.4349 1486.8101 1487.2088 1495.0036 1496.5861 1648.7052 2947.3745 2953.1267 2960.5122 2962.0902 2963.3291 2963.6684 2964.3181 2965.6412 2969.3528 2971.0080 2971.1255 2976.9503 2980.6945 2984.2297 3002.6769 3009.8859 3025.6215 3028.5083 3052.8434 3054.9067 3056.8678 3057.0486 3058.7536 3059.0969 3059.7894 3060.7743 3064.2158 3065.2095 3066.1232 3066.3901 3068.6650 3069.0350 3071.1674 3071.9309 3087.6705 3492.7076 3.4713 3.5904 4.0898 4.2180 3.0481 3.0577 3.9718 3.5155 2.8095 2.6797 4.0805 1.6787 1.5282 2.0754 1.6822 1.1278 1.1485 1.2410 2.3131 1.4825 1.7254 1.1651 1.1530 1.5417 1.8157 1.9462 2.1933 2.2731 2.5768 2.1205 2.2454 2.2978 2.4483 2.0990 1.9775 2.4084 2.4685 2.6105 2.4696 2.5553 2.9684 2.7066 1.4628 3.0100 2.7204 3.0409 2.0114 2.4897 2.3010 1.9784 1.7519 1.8325 2.1728 2.0966 1.6477 1.6180 1.6108 1.7627 1.2068 1.2241 1.4948 1.8798 1.8101 1.4640 1.5777 1.4566 1.4888 2.5544 2.0073 2.1080 1.9631 1.9429 1.7610 2.2166 1.8298 1.9036 1.7255 1.5321 1.8122 1.9879 2.1878 1.7393 2.4452 1.6553 2.0250 1.7222 1.4319 1.5324 1.2085 1.4048 1.3189 1.4280 1.4257 1.4574 1.4651 1.4324 1.2182 1.2124 1.2210 1.2127 1.5242 1.2207 1.2023 1.2158 1.2131 1.0758 1.0593 1.0577 1.0592 1.0588 1.0606 1.0506 1.0611 1.0597 1.0701 1.0521 1.0497 1.0544 1.0623 1.0484 1.0606 1.0594 1.0586 1.0609 1.0605 7.7482 1.0599 1.0698 1.0348 1.0613 1.0351 1.0372 1.0356 1.0447 1.0525 1.0449 1.0434 1.0762 1.0371 1.0618 1.1011 1.0848 1.0962 1.0963 1.1019 1.1003 1.0999 1.0998 1.0995 1.0999 1.0987 1.1001 1.0986 1.0984 1.0985 1.0986 1.0987 1.0985 1.0984 1.0985 1.0986 1.0637 0.0001 0.0010 0.0022 0.0035 0.0039 0.0053 0.0103 0.0134 0.0194 0.0203 0.0484 0.0276 0.0290 0.0415 0.0388 0.0282 0.0333 0.0400 0.0759 0.0522 0.0630 0.0447 0.0513 0.0696 0.0840 0.0934 0.1178 0.1465 0.1771 0.1544 0.1851 0.2078 0.2246 0.2002 0.1911 0.2678 0.2954 0.3191 0.3443 0.3866 0.4963 0.5820 0.3442 0.8936 0.8467 0.9651 0.6746 0.9641 0.9535 0.8595 0.7696 0.8242 1.0300 1.0346 0.8239 0.8123 0.8118 0.8946 0.6235 0.6363 0.7953 1.0204 1.0203 0.8712 0.9426 0.8742 0.9035 1.5786 1.2792 1.3577 1.3261 1.3406 1.2395 1.6170 1.3727 1.4412 1.3965 1.2966 1.5454 1.7045 1.9072 1.5330 2.2356 1.5178 1.8693 1.6108 1.3665 1.4964 1.1853 1.3930 1.3332 1.4795 1.4888 1.5519 1.5659 1.5489 1.3479 1.3439 1.3575 1.3535 1.7130 1.3828 1.3812 1.4013 1.4039 1.3302 1.3229 1.3244 1.3282 1.3307 1.3369 1.3283 1.3448 1.3469 1.3630 1.3504 1.3475 1.3549 1.3736 1.3609 1.3769 1.3798 1.3795 1.3970 1.3995 12.4090 5.4250 5.4971 5.3436 5.4865 5.3553 5.3677 5.3618 5.4137 5.4674 5.4343 5.4270 5.6193 5.4291 5.5712 5.8493 5.7903 5.9126 5.9243 6.0507 6.0501 6.0554 6.0556 6.0606 6.0644 6.0605 6.0722 6.0776 6.0803 6.0844 6.0861 6.0958 6.0962 6.1038 6.1077 6.1710 7.6450 0.0244 0.1595 0.2774 0.8249 0.1709 0.3844 0.7216 0.8487 0.2686 0.1212 0.2020 0.0646 0.1260 0.0401 0.0140 0.0178 0.2421 0.1497 0.6582 0.2496 0.2790 0.1277 0.2462 0.7123 0.3514 0.3139 0.0496 0.0534 0.5292 0.3587 0.1395 1.2207 1.4134 1.6671 0.6540 1.4021 2.2547 5.1334 1.7755 10.3748 18.9783 26.3429 94.9728 27.7313 6.3452 3.4646 6.7034 0.6179 0.5287 7.7196 0.9702 1.2958 1.8635 1.3347 3.6232 0.8928 1.7851 1.8628 0.1207 0.0611 5.1030 15.8759 3.3608 3.3247 0.7451 0.7426 3.0943 103.6809 138.3636 14.5245 7.5957 1.6724 0.8679 4.1280 16.8045 6.5686 19.3103 0.4540 28.4897 4.5785 3.6550 14.0815 18.8243 2.2779 10.9486 8.8993 6.2450 9.3664 4.7919 0.1675 0.6982 5.5609 2.8676 18.9934 4.7093 1.9142 19.5114 19.7926 30.0151 27.1420 9.9492 10.4021 17.9425 13.2233 11.6506 6.2318 0.9052 0.3722 2.2230 0.4565 2.8991 0.7541 0.7092 3.4492 7.5477 2.4755 11.8749 3.8154 12.7490 19.9726 8.3246 8.4755 9.0150 36.0804 22.6665 160.1269 19.9575 6.1995 44.5646 5.4235 39.3246 31.4529 50.2496 32.3258 52.5740 18.9720 7.0537 21.6156 30.8001 38.5876 34.2442 13.2920 8.1346 22.7269 26.1940 6.3226 1.9836 7.9966 7.9065 8.6586 67.6235 6.1216 53.2599 99.2647 68.8515 80.0594 163.0108 32.9737 56.5185 51.9178 28.4592 18.4795 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.06 -0.04 0.10 0.02 -0.09 0.06 0.01 0.02 0.01 0.02 -0.01 0.04 -0.01 -0.05 0.06 -0.02 -0.01 -0.01 -0.01 -0.04 0.02 0.00 -0.06 0.01 -0.04 0.01 -0.06 -0.01 -0.06 -0.01 0.02 0.07 -0.05 0.04 0.05 0.04 -0.04 -0.11 0.14 -0.05 0.01 -0.08 -0.07 -0.03 -0.07 -0.02 0.05 -0.07 0.03 -0.05 0.07 0.01 0.04 -0.13 0.04 0.15 0.07 0.03 0.14 -0.13 0.00 0.05 -0.01 0.04 0.00 0.05 0.01 0.02 0.08 -0.01 -0.02 0.01 -0.03 -0.04 -0.01 -0.03 -0.03 0.03 0.00 -0.04 0.02 -0.01 -0.11 -0.01 0.00 -0.03 -0.04 -0.01 -0.13 -0.10 -0.02 -0.12 0.06 0.06 0.08 0.05 0.05 0.03 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