Gaussian 09 GINC-KIMIK2024 CBGUSER 000149836 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:12,15,19,10,17,7,8,13,11,18,16,20,14,9,5,3,6,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:42OO1CCCCCCC3CC3CC3C3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s5;s5;s4;s4;s9s11;s9;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27629.inp" -scrdir="/scratch/" chk=000149836.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 000149836 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 6 37 20 4 5 7 21 6 11 12 9 10 22 8 23 8 24 25 26 27 13 14 15 28 29 13 30 31 32 33 34 16 17 16 35 36 18 19 38 39 20 40 20 41 42 1.4258 0.9724 1.2286 1.5461 1.5295 1.5227 1.1045 1.5403 1.5051 1.5488 1.5442 1.5317 1.0982 1.5469 1.0949 1.5452 1.0949 1.0955 1.0957 1.0952 1.4726 1.3585 1.5232 1.0964 1.0981 1.3464 1.0865 1.0958 1.0941 1.0973 1.0838 1.4736 1.5183 1.5081 1.0975 1.0967 1.344 1.523 1.0986 1.0922 1.4816 1.0848 1.5063 1.0958 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 7 3 3 3 6 6 11 3 3 3 9 9 10 1 1 1 4 4 8 3 3 3 8 8 24 6 6 6 7 7 26 5 5 13 5 5 5 15 15 28 4 4 13 4 4 4 31 31 32 9 9 11 9 9 16 10 10 10 16 16 35 14 14 15 14 14 14 19 19 38 16 16 20 17 17 17 20 20 41 2 2 18 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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 37 5 7 21 7 21 21 6 11 12 11 12 12 9 10 22 10 22 22 4 8 23 8 23 23 8 24 25 24 25 25 7 26 27 26 27 27 13 14 14 15 28 29 28 29 29 13 30 30 31 32 33 32 33 33 11 34 34 16 17 17 16 35 36 35 36 36 15 18 18 19 38 39 38 39 39 20 40 40 20 41 42 41 42 42 18 19 19 107.3923 111.2402 103.5009 109.1647 120.6269 106.3355 105.5217 99.7477 108.0182 114.9519 118.7312 108.8745 106.7928 108.5659 111.9629 109.4922 112.6803 107.228 106.7616 110.6983 108.9896 107.969 103.7276 113.2746 112.1136 103.7724 111.9246 111.8137 111.2186 110.6513 107.5049 106.54 110.6427 111.9114 109.0583 110.6308 108.0392 115.0889 121.2802 123.6173 109.4164 110.108 110.7232 109.4439 110.0937 107.0223 122.1385 118.3644 119.4308 112.3335 112.9734 110.3398 107.1938 106.7337 106.9176 124.3019 119.0569 116.6404 121.2197 125.0514 113.7173 110.0301 110.1435 108.9142 109.3731 111.3978 106.9337 117.2852 123.2642 119.432 112.6083 107.9453 113.1197 109.2461 107.1485 106.5622 121.1379 121.9749 116.8207 110.6638 111.2492 109.3416 108.3978 108.667 108.4553 120.1706 122.1521 117.5572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 11 11 11 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 11 11 11 3 3 10 10 22 22 3 3 3 9 9 9 22 22 22 1 1 1 4 4 4 23 23 23 3 3 3 24 24 24 25 25 25 5 5 14 14 5 5 13 13 5 5 5 28 28 28 29 29 29 4 4 30 30 9 9 17 17 9 9 9 16 16 16 10 10 35 35 36 36 14 14 15 15 14 14 14 38 38 38 39 39 39 16 16 40 40 17 17 41 41 42 42 1 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 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 4 8 23 6 11 12 6 11 12 6 11 12 9 10 22 9 10 22 9 10 22 8 24 25 8 24 25 8 24 25 1 8 23 1 8 23 1 8 23 13 30 13 30 13 30 31 32 33 31 32 33 31 32 33 13 14 13 14 13 14 15 28 29 15 28 29 15 28 29 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 11 34 11 34 16 17 16 17 16 35 36 16 35 36 16 35 36 9 34 9 34 15 18 15 18 19 38 39 19 38 39 14 18 14 18 14 18 20 40 20 40 20 41 42 20 41 42 20 41 42 2 19 2 19 2 18 2 18 2 18 -177.3841 -63.912 58.1023 178.5536 -56.7816 62.3247 47.6014 172.2663 -68.6274 -64.4105 60.2544 179.3607 61.4738 -173.494 -55.2903 -177.1139 -52.0817 66.122 -57.2735 67.7587 -174.0375 -35.2496 -155.2728 84.0405 -160.3575 79.6194 -41.0673 79.4004 -40.6227 -161.3094 75.8232 -40.9446 -162.7421 -41.0547 -157.8224 80.3801 -163.4403 79.792 -42.0056 26.7407 -156.2382 139.1581 -43.8208 -97.4212 79.5999 -67.6791 53.7378 173.3569 -178.5598 -57.1428 62.4762 52.1077 173.5246 -66.8563 -34.751 143.9532 -159.3597 19.3444 83.4576 -97.8383 -171.5326 68.1419 -50.0107 -48.8072 -169.1327 72.7148 68.6515 -51.6741 -169.8266 -97.6934 143.8904 23.3458 20.2659 -98.1503 141.3051 142.8349 24.4188 -96.1259 9.1737 128.6246 -112.6808 129.6752 -110.8739 7.8207 -110.9087 8.5422 127.2368 5.9153 -174.417 -172.7548 6.9129 -0.1323 178.5538 178.4584 -2.8555 60.1419 -60.5088 -177.4861 -179.1277 60.2216 -56.7557 -61.7591 177.5902 60.6129 -1.9464 178.3786 -178.9367 1.3883 12.1501 -166.2691 -166.675 14.9058 137.7678 -101.5556 16.0944 -43.4595 77.217 -165.1329 -42.4313 136.0511 78.6822 -102.8355 -163.3231 15.1592 3.8292 -179.2305 -174.5577 2.3826 52.8518 -67.7172 172.5161 -67.0758 172.3552 52.5885 177.8552 57.2862 -62.4805 -176.8624 7.0354 6.0458 -170.0564 149.0169 -34.9634 -88.7306 87.2891 28.948 -155.0323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12221 LenP2D= 39838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.90D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00224 0.00253 0.00586 0.00779 0.00861 0.00911 0.01062 0.01130 0.01331 0.01363 0.01470 0.01602 0.01809 0.02008 0.02078 0.02100 0.02254 0.02856 0.03136 0.03386 0.03418 0.03624 0.03991 0.04184 0.04497 0.04550 0.04760 0.04931 0.04989 0.05261 0.05271 0.05317 0.05533 0.05542 0.05572 0.05749 0.05933 0.05989 0.06084 0.06250 0.06377 0.06865 0.07049 0.07349 0.07704 0.07830 0.07992 0.09147 0.09245 0.09450 0.09597 0.09991 0.11101 0.11604 0.12057 0.13347 0.14531 0.15867 0.15948 0.15992 0.16008 0.16073 0.16102 0.16226 0.16566 0.17387 0.19008 0.19247 0.20233 0.21639 0.22248 0.23056 0.23388 0.24592 0.24866 0.26285 0.26871 0.27043 0.27678 0.27907 0.28249 0.28415 0.28874 0.29245 0.29527 0.30169 0.30797 0.31284 0.31316 0.32585 0.33089 0.33222 0.33855 0.33898 0.33948 0.33999 0.34034 0.34063 0.34096 0.34123 0.34172 0.34182 0.34199 0.34223 0.34235 0.34254 0.34325 0.34463 0.34630 0.35056 0.35361 0.35544 0.36088 0.41501 0.50337 0.52854 0.53182 0.54188 0.87592 RFO step: Lambda=-1.25111733D-07. 1 2 3 0.00125936 0.00000113 0.00000000 0.00000109 0.00000073 0.00000073 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 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 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 2.78875 1.87129 2.40548 2.94786 2.90824 2.91989 2.09817 2.93304 2.85480 2.95249 2.91906 2.91382 2.10552 2.96487 2.09832 2.96930 2.08560 2.09209 2.08844 2.09007 2.77551 2.63787 2.91270 2.09058 2.09418 2.59532 2.07267 2.08450 2.08877 2.08957 2.06961 2.77524 2.89127 2.87526 2.09971 2.08769 2.61904 2.92310 2.09916 2.08299 2.77370 2.07350 2.88985 2.09682 2.08610 1.90253 1.95046 1.80937 1.83531 2.10218 1.87669 1.87175 1.76044 1.89127 1.98827 2.05637 1.87728 1.89181 1.90203 1.98352 1.88934 1.94779 1.87517 1.86174 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1.91641 1.88916 1.87139 1.88154 2.17033 2.05835 2.05447 2.11207 2.14894 2.01961 1.93494 1.89471 1.94510 1.90515 1.91868 1.86335 2.06836 2.12507 2.08959 1.97828 1.88698 1.94700 1.89124 1.89641 1.85941 2.15786 2.09824 2.02574 1.96063 1.91489 1.94111 1.87268 1.90133 1.86975 2.13641 2.12797 2.01680 -3.05150 -1.07289 1.10241 3.10567 -1.00715 1.09997 0.81564 2.98601 -1.19006 -1.14681 1.02356 3.13067 1.01585 -3.08331 -1.01827 -3.13789 -0.95387 1.11117 -0.98932 1.19470 -3.02344 -0.61350 -2.72306 1.46409 -2.80995 1.36367 -0.73236 1.32220 -0.78736 -2.88340 1.39402 -0.68392 -2.79124 -0.65928 -2.73722 1.43864 -2.80197 1.40327 -0.70405 0.51211 -2.66048 2.49393 -0.67866 -1.65383 1.45677 -1.09228 1.02870 3.11939 -3.02764 -0.90666 1.18403 1.01465 3.13564 -1.05687 -0.52417 2.61195 -2.72886 0.40727 1.51899 -1.62807 -3.07578 1.09402 -0.96621 -0.91659 -3.02998 1.19298 1.12671 -0.98668 -3.04690 -1.69561 2.46538 0.40313 0.31767 -1.80452 2.41641 2.43309 0.31089 -1.75136 0.18130 2.30031 -1.90278 2.29494 -1.86924 0.21085 -1.89832 0.22069 2.30078 0.04883 -3.10153 -3.08724 0.04559 0.02682 3.08829 -3.12054 -0.05907 1.01954 -1.07303 -3.12040 3.13039 1.03782 -1.00955 -1.08811 3.10251 1.05514 -0.04781 3.10252 3.12511 -0.00774 0.07792 -3.08347 -2.98921 0.13259 2.58989 -1.59637 0.44256 -0.62791 1.46902 -2.77524 -0.60773 2.55324 1.47859 -1.64362 -2.76621 0.39477 0.13497 -3.06472 -3.02666 0.05684 0.86069 -1.22068 2.99705 -1.23381 2.96800 0.90254 3.03566 0.95428 -1.11117 -3.08710 0.12128 0.11038 -2.96443 2.59805 -0.60997 -1.57924 1.49592 0.43934 -2.76868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.007447 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.383587e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 17 17 17 18 18 19 19 19 6 37 20 4 5 7 21 6 11 12 9 10 22 8 23 8 24 25 26 27 13 14 15 28 29 13 30 31 32 33 34 16 17 16 35 36 18 19 38 39 20 40 20 41 42 1.4757 0.9902 1.2729 1.5599 1.539 1.5451 1.1103 1.5521 1.5107 1.5624 1.5447 1.5419 1.1142 1.5689 1.1104 1.5713 1.1036 1.1071 1.1052 1.106 1.4687 1.3959 1.5413 1.1063 1.1082 1.3734 1.0968 1.1031 1.1053 1.1058 1.0952 1.4686 1.53 1.5215 1.1111 1.1048 1.3859 1.5468 1.1108 1.1023 1.4678 1.0972 1.5292 1.1096 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 5 5 7 3 3 3 6 6 11 3 3 3 9 9 10 1 1 1 4 4 8 3 3 3 8 8 24 6 6 6 7 7 26 5 5 13 5 5 5 15 15 28 4 4 13 4 4 4 31 31 32 9 9 11 9 9 16 10 10 10 16 16 35 14 14 15 14 14 14 19 19 38 16 16 20 17 17 17 20 20 41 2 2 18 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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 37 5 7 21 7 21 21 6 11 12 11 12 12 9 10 22 10 22 22 4 8 23 8 23 23 8 24 25 24 25 25 7 26 27 26 27 27 13 14 14 15 28 29 28 29 29 13 30 30 31 32 33 32 33 33 11 34 34 16 17 17 16 35 36 35 36 36 15 18 18 19 38 39 38 39 39 20 40 40 20 41 42 41 42 42 18 19 19 109.0069 111.7529 103.669 105.1555 120.4461 107.5263 107.2435 100.8659 108.3617 113.9195 117.8214 107.5603 108.393 108.978 113.6472 108.251 111.6 107.4394 106.6696 107.0784 112.3681 109.4589 103.8318 112.3087 111.6375 103.3777 112.3254 111.0819 111.9572 110.9386 107.2231 106.8343 111.0931 109.5907 111.3455 110.8861 107.1204 116.7506 121.122 122.1267 109.4635 109.8965 109.83 110.1368 110.0067 107.4843 120.7845 119.0639 120.1283 111.5077 112.0833 109.7977 108.2391 107.2246 107.7983 124.354 117.9422 117.7018 121.0197 123.1464 115.687 110.8625 108.5605 111.4327 109.1735 109.9326 106.7596 118.5062 121.7654 119.719 113.3406 108.1101 111.5704 108.3574 108.6648 106.5265 123.6238 120.2244 116.0729 112.3232 109.7257 111.2126 107.3159 108.9205 107.1356 122.4017 121.9177 115.5658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 11 11 11 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 11 11 11 3 3 10 10 22 22 3 3 3 9 9 9 22 22 22 1 1 1 4 4 4 23 23 23 3 3 3 24 24 24 25 25 25 5 5 14 14 5 5 13 13 5 5 5 28 28 28 29 29 29 4 4 30 30 9 9 17 17 9 9 9 16 16 16 10 10 35 35 36 36 14 14 15 15 14 14 14 38 38 38 39 39 39 16 16 40 40 17 17 41 41 42 1 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 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 8 23 6 11 12 6 11 12 6 11 12 9 10 22 9 10 22 9 10 22 8 24 25 8 24 25 8 24 25 1 8 23 1 8 23 1 8 23 13 30 13 30 13 30 31 32 33 31 32 33 31 32 33 13 14 13 14 13 14 15 28 29 15 28 29 15 28 29 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 11 34 11 34 16 17 16 17 16 35 36 16 35 36 16 35 36 9 34 9 34 15 18 15 18 19 38 39 19 38 39 14 18 14 18 14 18 20 40 20 40 20 41 42 20 41 42 20 41 42 2 19 2 19 2 18 2 18 2 -174.8723 -61.4889 63.1418 177.9194 -57.717 63.0077 46.7322 171.0958 -68.1795 -65.7217 58.6419 179.3666 58.1984 -176.6633 -58.3606 -179.8191 -54.6808 63.6219 -56.7119 68.4264 -173.2708 -35.2261 -156.0999 83.8104 -161.0546 78.0716 -42.0181 75.7028 -45.1711 -165.2607 79.9456 -39.109 -159.8722 -37.699 -156.7537 82.4831 -160.4652 80.4802 -40.283 29.3639 -152.3932 142.9258 -38.8313 -94.7312 83.5117 -62.546 58.9824 178.7602 -173.4415 -51.9131 67.8647 58.1611 179.6895 -60.5327 -30.0081 149.7095 -156.3324 23.3852 87.0677 -93.2147 -176.2595 62.662 -55.3835 -52.5354 -173.6139 68.3406 64.5313 -56.5472 -174.5927 -97.2893 141.0891 22.9124 18.0756 -103.5461 138.2772 139.2897 17.668 -100.5086 10.5138 131.9758 -108.8534 131.6369 -106.901 12.2697 -108.6217 12.8404 132.0111 2.7765 -177.7462 -176.9381 2.5392 1.4692 176.8713 -178.8285 -3.4265 58.4186 -61.4969 -178.7926 179.3515 59.436 -57.8597 -62.35 177.7345 60.4388 -2.7475 177.7741 179.0282 -0.4502 4.5133 -176.6027 -171.2155 7.6686 148.2887 -91.5779 25.2373 -36.0834 84.0501 -159.1348 -34.8376 146.2549 84.7112 -94.1964 -158.4911 22.6014 7.7533 -175.607 -173.3759 3.2639 49.3667 -69.9106 171.7355 -70.626 170.0967 51.7428 174.0054 54.7282 -63.6257 -176.9559 6.8732 6.2764 -169.8945 148.8998 -34.909 -90.4233 85.7679 25.2422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:12,15,19,10,17,7,8,13,11,18,16,20,14,9,5,3,6,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:42OO1CCCCCCC3CC3CC3C3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s5;s5;s4;s4;s9s11;s9;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.344117 0.000000 2.902289 7.527653 0.000000 2.440935 8.398747 1.546095 0.000000 4.300699 6.373514 1.529473 2.538320 0.000000 1.425848 9.548162 2.359962 1.540322 3.773327 0.000000 3.248514 8.689117 1.522678 2.410018 2.651552 2.478198 0.000000 2.421057 9.864274 2.413768 2.428274 3.851245 1.546940 1.545153 0.000000 4.549502 5.481166 2.495543 2.977835 1.544179 4.321301 3.938665 4.856869 0.000000 5.279434 5.877168 2.537305 3.905301 1.531737 4.888464 3.119364 4.579874 2.560225 0.000000 2.920054 7.729221 2.468887 1.505119 2.903165 2.620470 3.747535 3.820371 2.493216 4.359454 0.000000 3.762019 9.153478 2.609513 1.548804 3.118769 2.512944 3.029268 3.070190 3.715255 4.482795 2.451768 0.000000 3.906373 6.436965 2.784850 2.496843 2.545884 3.771773 4.277877 4.744567 1.472615 3.862273 1.346398 3.325310 0.000000 5.722320 4.145518 3.696008 4.332402 2.531452 5.632867 5.054937 6.098681 1.358458 2.883632 3.730193 5.021320 2.495819 0.000000 6.586632 4.816307 3.862617 5.031276 2.493527 6.208683 4.592115 6.039872 2.886722 1.523225 5.176742 5.432835 4.352296 2.546238 0.000000 6.639500 3.563411 4.266462 5.243434 2.924646 6.486668 5.351734 6.635654 2.468228 2.483564 4.958330 5.836648 3.848515 1.473615 1.508071 0.000000 6.540186 3.595951 4.977521 5.355640 3.969907 6.623529 6.421258 7.312115 2.553345 4.383936 4.389288 6.059973 3.046385 1.518265 3.880515 2.505292 0.000000 7.761802 2.352494 5.528789 6.534713 4.248250 7.732574 6.576745 7.871255 3.693967 3.614867 6.154223 7.173243 4.964912 2.479985 2.464216 1.343952 2.852481 0.000000 7.373553 2.397515 5.929542 6.522296 4.974153 7.652461 7.295267 8.239599 3.720990 5.010688 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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 1.13227 0.85950 0.94007 0.91350 1.14511 1.29888 1.02580 0.37154 0.48911 0.25673 1.13246 0.85922 0.97314 0.84688 1.07723 1.33897 0.97956 0.21328 0.43738 0.34821 1.17428 0.81396 0.71905 0.59631 0.87412 0.86301 0.90455 0.04212 0.07358 0.09850 1.17430 0.81386 0.72449 0.53747 0.86675 0.88404 0.86032 -0.06455 -0.02977 -0.08153 1.17425 0.81389 0.71914 0.61329 0.87991 0.86404 0.90575 0.08577 0.05101 0.13963 1.17441 0.81397 0.74119 0.60770 0.91937 0.86708 0.77453 0.18984 0.12907 0.01565 1.17423 0.81416 0.72212 0.62582 0.85754 0.90276 0.92487 0.08862 0.16355 0.30505 1.17428 0.81411 0.72470 0.61207 0.89300 0.85809 0.92165 0.15711 0.07601 0.25873 1.17439 0.81367 0.75163 0.46276 0.93518 0.89495 0.75221 -0.12932 -0.11202 0.19811 1.17423 0.81415 0.72179 0.63786 0.87410 0.90011 0.91010 0.06409 0.19634 0.19053 1.17442 0.81390 0.75629 0.52437 0.93783 0.92329 0.73332 0.03127 0.10349 0.23448 1.17422 0.81421 0.72310 0.72253 0.92566 0.92646 0.87107 0.25603 0.24397 0.16053 1.17434 0.81395 0.75030 0.53611 0.94024 0.92080 0.77830 0.09372 0.12285 0.25830 1.17431 0.81368 0.74380 0.48339 0.93170 0.89135 0.78574 -0.05642 -0.09495 0.21956 1.17419 0.81410 0.72052 0.68191 0.89322 0.89327 0.91856 0.15431 0.16751 0.21075 1.17442 0.81371 0.76300 0.37607 0.93705 0.90751 0.73701 -0.12300 -0.19946 0.17764 1.17419 0.81416 0.71999 0.65659 0.89222 0.90609 0.90578 0.15235 0.18424 0.16195 1.17433 0.81389 0.74704 0.60530 0.92720 0.92149 0.79672 0.10158 0.23826 0.25373 1.17420 0.81414 0.72657 0.63016 0.90556 0.90003 0.90490 0.14035 0.16084 0.17128 1.17457 0.81385 0.79371 0.32863 0.86580 0.92573 0.70010 0.04728 0.05023 0.15569 0.51533 0.19386 0.52108 0.22821 0.52732 0.24374 0.52081 0.25231 0.52163 0.23607 0.51866 0.26129 0.51712 0.26040 0.52046 0.25396 0.51710 0.25493 0.52112 0.24205 0.51444 0.24398 0.51709 0.24551 0.51387 0.26027 0.52265 0.26338 0.51526 0.25863 0.51812 0.24765 0.49929 0.16230 0.51406 0.25182 0.52124 0.25200 0.51671 0.21544 0.51195 0.24168 0.51308 0.24115 7.4126 -0.7409 1.2918 7.5607 -139.1063 -112.5066 -117.7425 -2.3334 -7.8206 1.4095 -15.9879 10.6119 5.3759 -2.3334 -7.8206 1.4095 308.9814 9.8536 -15.6800 -26.9413 15.4017 11.1978 8.4532 -0.4424 3.9324 1.0866 -7633.6975 -1300.8334 -598.5645 92.5424 -390.8733 37.5703 8.1097 -62.2852 -14.2310 -1242.4929 -1118.9680 -333.3495 -8.3831 9.9158 10.0044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:12,15,19,10,17,7,8,13,11,18,16,20,14,9,5,3,6,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:42OO1CCCCCCC3CC3CC3C3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s5;s5;s4;s4;s9s11;s9;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.787723 0.000000 2.962893 7.832541 0.000000 2.435607 8.608323 1.559938 0.000000 4.350298 6.543702 1.538975 2.565399 0.000000 1.475744 9.901056 2.399011 1.552100 3.819888 0.000000 3.366073 9.043080 1.545141 2.441321 2.676907 2.521594 0.000000 2.530149 10.256039 2.445378 2.456615 3.893820 1.568944 1.571288 0.000000 4.569114 5.637437 2.510128 2.977215 1.544702 4.358051 3.971949 4.897918 0.000000 5.370600 6.076592 2.578685 3.957715 1.541929 4.972240 3.199997 4.672720 2.552893 0.000000 2.834014 7.912334 2.490043 1.510693 2.949886 2.622951 3.785220 3.843841 2.513945 4.400977 0.000000 3.769063 9.200411 2.617409 1.562391 3.141367 2.512641 3.040729 3.089061 3.696732 4.541322 2.492539 0.000000 3.875078 6.560265 2.802910 2.508415 2.566253 3.806914 4.317615 4.786807 1.468734 3.861553 1.373384 3.347285 0.000000 5.815705 4.244866 3.768791 4.372788 2.561957 5.728201 5.147176 6.203249 1.395903 2.892907 3.778431 5.013851 2.507250 0.000000 6.696464 4.917471 3.915600 5.080771 2.517354 6.294548 4.658585 6.126401 2.919197 1.541334 5.242098 5.452497 4.384396 2.569948 0.000000 6.786252 3.670807 4.356364 5.289616 2.951990 6.601683 5.466599 6.766398 2.493630 2.522120 5.007337 5.812188 3.855961 1.468594 1.521520 0.000000 6.596068 3.693971 5.036748 5.357829 3.994849 6.688358 6.506570 7.399402 2.573902 4.408267 4.386699 6.003331 3.014712 1.529994 3.937049 2.538807 0.000000 8.038117 2.403547 5.715058 6.643612 4.335536 7.946572 6.803478 8.118836 3.761120 3.742993 6.245253 7.164826 5.000940 2.494116 2.515282 1.385938 2.873468 0.000000 7.680862 2.453010 6.148205 6.681975 5.084805 7.923119 7.549547 8.527858 3.827891 5.096996 5.765617 7.436489 4.413082 2.570780 4.417020 2.907867 1.546838 2.535793 0.000000 8.545470 1.272923 6.579423 7.335960 5.307303 8.631541 7.825105 9.008493 4.366890 4.947238 6.658006 7.954006 5.315401 2.976641 3.894672 2.515566 2.555046 1.467778 1.529242 0.000000 2.553591 7.683820 1.110305 2.138180 2.151828 2.592335 2.153450 2.769198 2.683453 2.867992 2.648735 3.523919 2.861343 3.800466 4.222991 4.456635 4.939985 5.724076 5.894198 6.446948 0.000000 4.946820 6.943427 2.164230 2.773400 1.114192 4.121939 2.962299 4.150048 2.158504 2.145832 3.288955 2.740353 3.026145 3.075867 2.749249 3.352579 4.442338 4.698711 5.637206 5.744683 3.066654 0.000000 2.121918 10.768040 3.391135 2.224945 4.704645 1.110384 3.406186 2.231435 5.164929 5.948821 3.107493 2.630102 4.432543 6.551935 7.208880 7.494816 7.418133 8.845242 8.733405 9.495881 3.680613 4.829074 0.000000 3.889184 9.046135 2.213836 3.407683 3.126242 3.360196 1.103649 2.232451 4.446760 3.133371 4.613379 4.131749 4.982395 5.448054 4.645274 5.560735 6.851459 6.810462 7.711284 7.878920 2.429094 3.585738 4.301785 0.000000 4.287778 9.265772 2.200845 2.893487 2.864746 3.190385 1.107086 2.222139 4.301253 3.333183 4.284070 2.911756 4.765796 5.426291 4.617270 5.605288 6.840672 6.939222 7.934569 8.070809 3.078052 2.737859 3.859856 1.779673 0.000000 3.392295 11.093303 3.289798 3.086663 4.595397 2.220582 2.225863 1.105156 5.681571 5.383437 4.538287 3.199761 5.556946 7.005353 6.776618 7.524624 8.223307 8.894186 9.417053 9.846353 3.803238 4.613441 2.397142 2.900687 2.380402 0.000000 2.566225 10.708076 3.118996 3.322846 4.601132 2.201940 2.220667 1.106018 5.556742 5.173516 4.546163 4.158833 5.451518 6.795888 6.692615 7.321614 7.968096 8.625176 8.979287 9.481655 3.085526 5.026036 2.839407 2.388423 3.023657 1.778849 0.000000 5.673742 6.983389 2.855242 4.269783 2.182307 5.101953 2.908422 4.475452 3.507120 1.106286 5.025359 4.666116 4.711357 3.961780 2.184862 3.482099 5.486415 4.613202 6.173552 5.913932 3.307334 2.450722 6.042448 2.686149 2.810847 5.038292 4.958872 0.000000 5.187274 6.006572 2.798464 4.268539 2.182878 5.080201 3.431778 4.786375 2.868273 1.108192 4.611513 5.158242 4.060924 3.098988 2.184624 2.791904 4.487968 3.850826 4.962765 4.904814 2.646265 3.073731 6.141007 3.119679 3.857774 5.640364 5.069459 1.785675 0.000000 2.901073 8.633394 3.471646 2.257214 4.046637 2.900745 4.625046 4.361022 3.499691 5.489812 1.096809 3.038040 2.145076 4.651408 6.309110 5.970682 4.998202 7.143947 6.367355 7.408700 3.514924 4.334926 3.065782 5.474946 5.148169 4.975940 4.987815 6.107709 5.645864 0.000000 4.620457 8.508967 2.914360 2.218451 2.855891 3.491413 3.550282 3.980970 3.293986 4.237941 2.743463 1.103067 3.167484 4.459526 4.869124 5.185642 5.432866 6.489737 6.885322 7.296958 3.884154 2.172144 3.708077 4.564936 3.256486 4.131076 5.048076 4.439416 5.012477 3.416557 0.000000 4.141595 9.865226 2.896814 2.227406 3.537827 2.711634 2.729046 2.739692 4.440701 4.712319 3.473570 1.105331 4.313781 5.734289 5.718857 6.333656 6.866310 7.701579 8.242775 8.629250 3.882011 3.045005 2.775986 3.800071 2.317469 2.531533 3.842072 4.573337 5.369021 4.031525 1.789337 0.000000 3.989749 9.898837 3.561459 2.198644 4.137571 2.810144 3.988769 3.686000 4.436785 5.593245 2.737777 1.105751 3.768443 5.732407 6.448294 6.670812 6.526358 7.989399 8.016766 8.659944 4.326862 3.752006 2.501192 5.088176 3.909872 3.663903 4.698411 5.766421 6.170388 2.878039 1.778145 1.786513 0.000000 4.559350 6.313892 3.877675 3.491750 3.559950 4.680855 5.397754 5.789138 2.205467 4.727150 2.117560 4.249297 1.095189 2.733104 5.027108 4.196568 2.631821 5.127050 4.012850 5.138610 3.805319 3.986559 5.203989 6.032578 5.859977 6.562245 6.404267 5.659512 4.850848 2.433136 4.011286 5.278888 4.484000 0.000000 7.096334 5.392705 4.206987 5.183182 2.750238 6.485244 4.853959 6.311591 3.252483 2.168076 5.416595 5.227719 4.633684 3.035053 1.111117 2.158722 4.334187 3.059090 4.990533 4.424314 4.757273 2.512695 7.291594 5.000412 4.572183 6.811958 7.013512 2.501042 3.091535 6.471242 4.491724 5.436930 6.198161 5.293699 0.000000 7.511587 4.890496 4.761819 6.048732 3.493741 7.159837 5.312294 6.834603 3.953384 2.200143 6.274387 6.449786 5.420072 3.463112 1.104756 2.163701 4.696711 2.627285 4.865815 4.065732 4.975894 3.749195 8.114512 5.096245 5.257295 7.478867 7.300031 2.531712 2.546959 7.344445 5.900049 6.619733 7.476160 6.031260 1.778480 0.000000 0.990245 10.662312 3.752511 3.305404 5.211237 2.027381 3.836684 2.724410 5.525056 6.122060 3.805212 4.506555 4.861871 6.753957 7.514016 7.672506 7.540449 8.914158 8.571074 9.432079 3.312871 5.800048 2.405802 4.226520 4.767171 3.461665 2.413363 6.323568 5.872062 3.767782 5.440877 4.719916 4.657714 5.516488 7.936070 8.270943 0.000000 7.241955 3.854403 5.586289 5.744599 4.444537 7.174478 7.031451 7.924890 3.083920 4.958924 4.757250 6.124949 3.433003 2.152074 4.305091 2.980940 1.110829 3.203816 2.170016 2.874269 5.670836 4.633146 7.801560 7.479343 7.224261 8.651812 8.601775 5.970843 5.242033 5.311069 5.407661 7.009342 6.567152 2.983529 4.436960 5.096973 8.214736 0.000000 6.086750 4.557313 5.024891 5.118530 4.275180 6.338411 6.556707 7.237417 2.744303 4.925217 3.931145 5.893599 2.638482 2.189957 4.746828 3.457145 1.102268 3.909090 2.167724 3.490391 4.806745 4.803758 7.005287 6.964950 7.007859 8.092791 7.761623 6.004710 4.903322 4.350420 5.467063 6.842913 6.282452 1.945705 5.174666 5.562957 7.013395 1.773566 0.000000 8.842743 2.636051 6.364393 7.410520 4.962422 8.685023 7.284118 8.695473 4.649051 4.102945 7.161334 7.855532 5.973763 3.488596 2.719071 2.157731 3.963345 1.097249 3.516176 2.184952 6.423204 5.239962 9.605403 7.188049 7.329001 9.425885 9.182562 4.783450 4.239422 8.106561 7.155671 8.281586 8.739109 6.177471 3.171334 2.404111 9.688415 4.204927 5.005971 0.000000 7.356374 2.952959 6.053850 6.687031 5.175506 7.774234 7.419016 8.343985 3.996677 5.088105 5.806480 7.641784 4.536883 2.905985 4.640127 3.248176 2.186890 2.980418 1.109587 2.140060 5.610323 5.910072 8.645467 7.470769 7.935723 9.306790 8.665928 6.165081 4.716038 6.392192 7.230059 8.420076 8.249881 4.190915 5.403022 5.005768 8.181519 3.087127 2.468464 3.894076 0.000000 8.434381 2.602182 7.093537 7.482548 6.064568 8.725613 8.538292 9.443723 4.714908 6.173852 6.426554 8.195939 5.085180 3.522621 5.456659 3.936450 2.201600 3.430927 1.103917 2.156850 6.833533 6.559352 9.471859 8.749049 8.924161 10.326002 9.906691 7.251426 6.057944 6.895867 7.622587 9.065574 8.677300 4.483949 5.945446 5.897404 9.324814 2.469643 2.545649 4.317848 1.780900 0.000000 0.8448790 0.1817090 0.1645013 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= 236 236 236 237 237 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12157 LenP2D= 39513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.41D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.975090729069 -848.122734970476 -0.147644241407 -848.285092226912 -0.162357256436 -845.312647228614 2.972444998298 -848.086785946866 -2.774138718252 -848.361285389423 -0.274499442557 -848.384609086484 -0.023323697061 -848.388209559836 -0.003600473352 -848.388527792127 -0.000318232291 -848.388530564781 -0.000002772653 -848.388717105497 -0.000186540717 -848.388716947240 0.000000158258 -848.388717608390 -0.000000661151 -848.388717801406 -0.000000193016 -848.388717854477 -0.000000053071 -848.388717859254 -0.000000004776 -848.388717859426 -0.000000000172 -848.388717859456 -0.000000000030 -848.388717859448 0.000000000008 -848.388717859 19 8.452114448164e+02 -5.153188736482e+03 1.870648735279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91634507e+00 -2.91475527e-01 5.08221271e-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 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 -0.022741973 0.019942554 -0.014217302 -0.061291861 -0.001701913 -0.013410308 -0.006975241 -0.002314961 0.005431472 -0.006506124 0.006161417 -0.005965698 -0.001813856 0.000541165 -0.007706570 0.009580441 -0.007535318 0.009461898 -0.002001121 -0.009901378 -0.001612860 0.006847329 -0.007298216 0.010382773 0.028597896 -0.000344422 0.001259235 0.002643692 0.001606577 0.004754352 0.022287111 0.001782993 -0.002982044 0.001762006 -0.002821254 0.001498692 -0.020864190 -0.005937908 0.000668363 -0.027523009 -0.000937909 -0.002676392 -0.002407989 -0.003678478 -0.003976852 0.033111780 -0.006007937 0.007495348 0.010848046 0.003403806 -0.000594088 -0.024813848 0.018127176 -0.007299883 -0.002232573 0.002023767 0.006947003 0.037742225 -0.014445094 0.006830257 0.000999118 0.008137777 -0.000999462 0.003294501 -0.001681049 0.008444416 0.007993224 0.002243995 0.009885137 -0.002495964 -0.004808456 -0.003002604 -0.000451107 -0.004604007 0.005566465 0.007262410 -0.002071682 0.001428673 0.003338180 0.002045874 -0.005487914 0.004947018 -0.004751675 0.000814727 -0.000922418 0.001768626 -0.006155768 0.003931509 0.006983006 -0.000353579 -0.004791619 0.000273936 0.001608410 0.004220977 -0.006835309 -0.000909999 0.002958553 0.005092334 0.000836533 -0.007138650 0.005584182 0.000987438 0.002789687 -0.000938418 0.007654530 -0.006618470 -0.003027079 -0.000409589 0.009689923 0.001301118 -0.012242208 -0.004196911 0.000674245 0.006037726 0.007103603 0.004812304 0.001418838 -0.004454017 -0.005584746 0.000362863 0.003296937 0.000914775 -0.006611463 -0.005005221 0.003805581 -0.003160566 0.061291861 0.010578030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.405128384274 -848.405163840569 -0.000035456294 -848.405387863066 -0.000224022498 -848.405383593310 0.000004269756 -848.405388882761 -0.000005289451 -848.405388991908 -0.000000109146 -848.405389077789 -0.000000085881 -848.405389096713 -0.000000018924 -848.405389098355 -0.000000001642 -848.405389098465 -0.000000000110 -848.405389098521 -0.000000000056 -848.405389098549 -0.000000000027 -848.405389099 12 8.440441314173e+02 -5.111883450576e+03 1.850675947035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.763782 -18.728456 -9.964875 -9.957274 -9.926847 -9.921948 -9.920277 -9.917172 -9.912248 -9.909713 -9.906264 -9.904863 -9.904591 -9.903816 -9.900760 -9.900391 -9.900067 -9.896335 -9.894673 -9.894470 -0.931952 -0.919025 -0.799970 -0.776527 -0.732104 -0.726377 -0.698115 -0.675290 -0.661190 -0.648952 -0.618413 -0.609813 -0.574007 -0.557831 -0.550357 -0.519690 -0.511594 -0.483790 -0.472263 -0.457530 -0.452063 -0.439570 -0.420430 -0.412240 -0.411303 -0.407651 -0.397481 -0.376056 -0.373123 -0.361906 -0.360292 -0.358312 -0.351861 -0.346448 -0.344081 -0.338271 -0.335991 -0.326444 -0.323622 -0.317806 -0.310267 -0.305854 -0.298228 -0.292960 -0.283261 -0.279375 -0.268134 -0.262255 -0.253047 -0.240180 -0.222307 -0.184550 -0.177265 -0.098326 -0.038455 0.018728 0.037073 0.043305 0.066464 0.080780 0.083160 0.086998 0.093122 0.101231 0.109823 0.112090 0.119782 0.122343 0.127791 0.135475 0.136514 0.142000 0.144414 0.146847 0.153866 0.159134 0.159542 0.164010 0.170611 0.173695 0.178195 0.180469 0.183842 0.192531 0.195631 0.200588 0.208786 0.211699 0.214827 0.221467 0.228592 0.237795 0.241997 0.248879 0.253860 0.265126 0.269617 0.275291 0.280240 0.291147 0.298947 0.299848 0.310503 0.313235 0.318921 0.327862 0.329621 0.331823 0.345484 0.346777 0.355494 0.359857 0.366010 0.376101 0.376821 0.377532 0.385937 0.399928 0.406832 0.408514 0.412457 0.417106 0.433233 0.441793 0.443250 0.447584 0.449154 0.467341 0.474209 0.482022 0.483283 0.497676 0.501083 0.510991 0.518803 0.531398 0.544977 0.547868 0.558504 0.566745 0.571787 0.579608 0.585913 0.600226 0.601960 0.629298 0.644998 0.650370 0.663913 0.684950 0.694309 0.705499 0.737286 0.768426 0.776293 0.802128 0.812086 0.815922 0.828011 0.854525 0.859947 0.889527 0.894872 0.914981 0.919252 0.928930 0.938932 0.954693 0.963368 0.972024 0.979343 0.993060 0.996794 1.027882 1.041258 1.050311 1.064520 1.075836 1.093900 1.097702 1.110073 1.125529 1.133556 1.142732 1.158976 1.189769 1.206326 1.221109 1.233242 1.241551 1.264580 1.273201 1.300904 1.319618 1.343551 1.363321 1.376075 1.420739 1.448021 1.478622 1.502322 1.612490 1.697368 1.784291 22.347974 22.476370 22.529395 22.540572 22.591032 22.596858 22.608648 22.620638 22.634666 22.653138 22.672480 22.690083 22.693035 22.704532 22.734953 22.744692 22.769877 22.826147 41.535547 41.572283 29.118072 29.117483 15.956629 15.959939 15.954424 15.954311 15.957161 15.953659 15.956430 15.954557 15.957456 15.954126 15.956064 15.956793 15.956407 15.956895 15.957428 15.955972 15.952677 15.955715 2.506119 2.614862 1.381803 1.436318 1.461916 1.420398 1.480116 1.521002 1.529426 1.528450 1.617617 1.445184 1.440602 1.367273 1.470788 1.543507 1.339830 1.441351 1.269399 1.301020 1.088581 1.149459 1.147758 1.141750 1.187290 1.189689 1.077239 1.338402 1.290331 1.210439 1.139003 1.496859 1.224639 1.183104 1.441333 1.369997 1.434547 1.304333 1.301940 1.296072 1.638045 1.451032 1.364520 1.406477 1.271448 1.742391 1.522444 1.323297 1.491394 1.348724 2.197311 1.373823 2.319220 1.594655 1.682722 1.577440 1.459964 1.402694 1.213256 1.365139 1.222043 1.204412 1.221395 1.198317 1.142850 1.237286 1.213960 1.196144 1.186647 1.278574 1.234012 1.287390 1.135537 1.500245 1.210728 1.243776 1.446769 1.370827 1.194813 1.329222 1.285342 1.118986 1.411841 1.300469 1.473627 1.216961 1.356185 1.338954 1.462059 1.541659 1.613899 1.376105 1.598473 1.379353 1.711880 1.576884 1.577562 1.521724 1.454368 1.473606 1.480580 1.528900 1.741870 1.351193 1.614284 1.821883 1.519101 1.763582 1.894461 1.968557 1.756153 1.809719 2.242121 1.574923 1.912964 1.855891 1.830855 2.036258 2.252133 1.923013 2.036180 2.577279 1.950730 2.275187 2.042986 2.059856 2.206396 1.700129 2.260274 2.011502 2.104960 2.091848 1.878151 2.340059 1.960653 2.049078 2.111932 2.232656 2.359466 2.214640 2.261847 2.363733 2.308537 1.966232 2.246018 2.123233 1.979221 2.305927 2.294790 2.555236 2.157019 2.465224 2.290739 2.191234 2.142727 2.483322 2.476868 2.344987 2.430124 2.198844 2.371768 2.787975 2.926606 2.881652 2.891952 2.874524 3.030025 3.032938 3.013055 3.053884 2.997985 2.905246 2.981290 2.996616 3.030167 2.904291 2.679840 2.835135 2.846375 2.743606 2.713655 2.685096 2.745674 2.694926 2.744247 2.863990 2.748869 2.655984 2.724483 2.897656 2.810140 2.899602 3.071579 3.086392 2.866780 2.820632 2.906987 2.822606 2.886766 3.057811 3.156267 3.154393 5.169249 4.869204 57.414846 57.411759 57.411868 57.406632 57.412972 57.402210 57.410018 57.405752 57.402997 57.397431 57.385565 57.380265 57.390659 57.397903 57.387182 57.393832 57.397177 57.404112 105.847509 105.843686 8.440441314173D+02 PT4062.400S 2017-07-28T04:24:03.000+02:00 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 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 -0.432498 -0.206322 -0.159451 0.314620 -0.246663 -0.232804 -0.578732 -0.489746 0.258434 -0.483312 -0.232659 -0.817777 -0.388900 0.107839 -0.628339 0.436042 -0.567564 -0.579538 -0.528026 0.144403 0.290811 0.250710 0.228941 0.226885 0.242308 0.220049 0.222475 0.225574 0.227965 0.236832 0.241575 0.237407 0.225861 0.213966 0.226112 0.234236 0.338412 0.234124 0.226754 0.267854 0.246363 0.245778 0.00000 -9.92195 -9.92028 -9.91717 -9.91225 -9.90971 -9.90626 -9.90486 -9.90459 -9.90382 -9.90076 -9.90039 -9.90007 -9.89633 -9.89467 -9.89447 -0.93195 -0.91903 -0.79997 -0.77653 -0.73210 -0.72638 -0.69812 -0.67529 -0.66119 -0.64895 -0.61841 -0.60981 -0.57401 -0.55783 -0.55036 -0.51969 -0.51159 -0.48379 -0.47226 -0.45753 -0.45206 -0.43957 -0.42043 -0.41224 -0.41130 -0.40765 -0.39748 -0.37606 -0.37312 -0.36191 -0.36029 -0.35831 -0.35186 -0.34645 -0.34408 -0.33827 -0.33599 -0.32644 -0.32362 -0.31781 -0.31027 -0.30585 -0.29823 -0.29296 -0.28326 -0.27937 -0.26813 -0.26225 -0.25305 -0.24018 -0.22231 -0.18455 -0.17727 -0.09833 -0.03846 0.01873 0.03707 0.04331 0.06646 0.08078 0.08316 0.08700 0.09312 0.10123 0.10982 0.11209 0.11978 0.12234 0.12779 0.13547 0.13651 0.14200 0.14441 0.14685 0.15387 0.15913 0.15954 0.16401 0.17061 0.17370 0.17819 0.18047 0.18384 0.19253 0.19563 0.20059 0.20879 0.21170 0.21483 0.22147 0.22859 0.23779 0.24200 0.24888 0.25386 0.26513 0.26962 0.27529 0.28024 0.29115 0.29895 0.29985 0.31050 0.31324 0.31892 0.32786 0.32962 0.33182 0.34548 0.34678 0.35549 0.35986 0.36601 0.37610 0.37682 0.37753 0.38594 0.39993 0.40683 0.40851 0.41246 0.41711 0.43323 0.44179 0.44325 0.44758 0.44915 0.46734 0.47421 0.48202 0.48328 0.49768 0.50108 0.51099 0.51880 0.53140 0.54498 0.54787 0.55850 0.56675 0.57179 0.57961 0.58591 0.60023 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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 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 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 1.13236 0.85943 0.94389 0.92810 1.13747 1.27108 1.02648 0.37896 0.49318 0.28172 1.13255 0.85915 0.97605 0.86766 1.05105 1.32830 0.98095 0.22615 0.44802 0.36805 1.17432 0.81396 0.71812 0.61314 0.86359 0.85446 0.90338 0.03610 0.06302 0.10824 1.17434 0.81387 0.72403 0.54238 0.85980 0.87737 0.85497 -0.06521 -0.01584 -0.06504 1.17428 0.81391 0.71804 0.62661 0.87393 0.86158 0.89927 0.07504 0.04621 0.12862 1.17451 0.81397 0.73922 0.62964 0.91501 0.84959 0.75509 0.17057 0.12337 0.03918 1.17429 0.81418 0.72079 0.65038 0.84268 0.89392 0.92096 0.09357 0.16561 0.28054 1.17433 0.81416 0.72338 0.63172 0.88428 0.84388 0.91774 0.15883 0.08043 0.23952 1.17443 0.81370 0.75180 0.48116 0.92466 0.89466 0.74263 -0.12727 -0.12773 0.20510 1.17427 0.81417 0.72009 0.65551 0.86630 0.89508 0.90329 0.07543 0.20165 0.18023 1.17446 0.81392 0.75688 0.54476 0.92776 0.92191 0.71960 0.03222 0.10663 0.23081 1.17425 0.81422 0.72182 0.73124 0.92288 0.92007 0.86190 0.25864 0.23915 0.15524 1.17436 0.81398 0.74910 0.55752 0.93270 0.91714 0.77213 0.07625 0.11287 0.26525 1.17436 0.81370 0.74269 0.51352 0.91913 0.88919 0.77630 -0.05687 -0.09028 0.22263 1.17424 0.81412 0.72006 0.68699 0.88706 0.88505 0.91120 0.15549 0.16680 0.20134 1.17447 0.81375 0.76126 0.42490 0.93595 0.90332 0.71458 -0.14031 -0.17970 0.20056 1.17423 0.81419 0.71868 0.66817 0.87707 0.89393 0.91011 0.12463 0.17025 0.19190 1.17436 0.81394 0.74578 0.61264 0.92153 0.91879 0.78353 0.08288 0.21175 0.26502 1.17425 0.81415 0.72336 0.65880 0.88445 0.89447 0.90299 0.11518 0.17395 0.18368 1.17463 0.81390 0.79115 0.34096 0.86165 0.91218 0.68973 0.03443 0.05238 0.17137 0.51217 0.20807 0.51357 0.25304 0.51884 0.26389 0.51619 0.26386 0.51597 0.25362 0.51412 0.26441 0.51228 0.27315 0.51603 0.26330 0.51232 0.26573 0.51530 0.24567 0.51204 0.25083 0.51276 0.25549 0.51049 0.26571 0.51787 0.27389 0.50916 0.26944 0.51370 0.25106 0.49043 0.17587 0.50877 0.25942 0.51665 0.26496 0.51175 0.23524 0.50687 0.26154 0.50938 0.24742 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 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 -0.452666 -0.237930 -0.148322 0.299333 -0.217472 -0.210144 -0.556927 -0.468279 0.266866 -0.486025 -0.228947 -0.799404 -0.371296 0.095642 -0.602354 0.391224 -0.543175 -0.530229 -0.525293 0.157629 0.279760 0.233389 0.217273 0.219953 0.230411 0.221465 0.214571 0.220673 0.221954 0.239036 0.237134 0.231757 0.223800 0.208233 0.221406 0.235248 0.333698 0.231809 0.218389 0.253015 0.231592 0.243203 0.00000 3.25362594e+00 -3.58893965e-01 2.52722423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2699 -0.9122 0.6424 8.3448 -144.1043 -112.4399 -117.7214 -1.9400 -3.6495 1.0027 -19.3491 12.3153 7.0338 -1.9400 -3.6495 1.0027 367.2241 9.4754 -21.1602 -25.9341 9.3018 -15.8542 5.2665 0.2071 1.7988 1.6495 -8293.8451 -1332.5870 -535.1076 123.0117 -182.6385 49.6275 5.0498 -0.6095 -12.9702 -1310.3457 -1142.4528 -326.7244 -14.4978 24.6275 15.0307 0 -848.4053891 4.028E-9 3.139E-5 -14.3855882,9.1561201,5.229468,-1.4423292,-2.7132822,0.7454894 C01 [X(C18H22O2)] 3.2536259 -0.358894 0.2527224 @ -0.000025600 -0.000019415 0.000049344 -0.000081104 0.000005056 0.000012214 0.000024371 -0.000008677 0.000002007 -0.000072377 -0.000008079 -0.000011864 -0.000083125 -0.000011616 -0.000026696 0.000042254 0.000016270 -0.000074959 0.000017727 -0.000011159 0.000037294 -0.000062931 -0.000000058 -0.000044918 0.000092325 -0.000015912 0.000045238 0.000029292 0.000002986 0.000029488 0.000019832 0.000004374 -0.000007969 0.000024389 -0.000009027 0.000031584 -0.000021888 0.000006864 -0.000004463 -0.000105443 0.000022745 -0.000012505 -0.000027985 -0.000016523 -0.000042116 0.000060917 -0.000060547 0.000018435 0.000042596 0.000014408 -0.000003507 -0.000023087 0.000102179 -0.000012140 -0.000013298 0.000025647 0.000070582 0.000093941 -0.000088405 -0.000024570 0.000017855 0.000012716 -0.000002184 0.000005658 0.000010941 0.000010748 0.000006501 -0.000013124 -0.000000931 -0.000020689 0.000016241 -0.000012920 0.000019446 0.000000908 -0.000010982 0.000015074 0.000023064 0.000027432 0.000035440 -0.000007641 0.000021641 -0.000003200 0.000001378 -0.000007251 -0.000001425 0.000004241 -0.000001979 -0.000004048 -0.000000208 0.000004938 -0.000006126 0.000007068 0.000001703 -0.000005952 0.000001101 -0.000008761 -0.000007874 0.000003638 -0.000005810 -0.000022333 0.000000888 0.000003291 0.000007258 0.000015626 0.000013392 -0.000003115 0.000006200 0.000018529 0.000013909 -0.000000965 -0.000021276 -0.000003098 -0.000002951 -0.000003096 0.000014126 -0.000000112 -0.000019513 -0.000001389 -0.000023986 0.000010025 0.000005943 -0.000011016 -0.000026235 0.000007233 0.000004879 -0.000021242 248.19139999999987 AuxInfo=1/0/N:12,15,19,10,17,7,8,13,11,18,16,20,14,9,5,3,6,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:42OO1CCCCCCC3CC3CC3C3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s5;s5;s4;s4;s9s11;s9;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000149836 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:12,15,19,10,17,7,8,13,11,18,16,20,14,9,5,3,6,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:42OO1CCCCCCC3CC3CC3C3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s5;s5;s4;s4;s9s11;s9;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28308.inp" -scrdir="/scratch/" chk=000149836-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149836 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000053 0.023034 0.005069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.150237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1568.7579911483 244 568 244 73 73 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:12,15,19,10,17,7,8,13,11,18,16,20,14,9,5,3,6,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:42OO1CCCCCCC3CC3CC3C3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s5;s5;s4;s4;s9s11;s9;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.787724 0.000000 2.962893 7.832541 0.000000 2.435607 8.608323 1.559938 0.000000 4.350298 6.543701 1.538975 2.565399 0.000000 1.475743 9.901056 2.399012 1.552100 3.819889 0.000000 3.366073 9.043080 1.545142 2.441321 2.676908 2.521594 0.000000 2.530149 10.256039 2.445379 2.456615 3.893821 1.568944 1.571288 0.000000 4.569114 5.637437 2.510128 2.977214 1.544702 4.358051 3.971949 4.897918 0.000000 5.370600 6.076592 2.578685 3.957714 1.541928 4.972240 3.199998 4.672721 2.552893 0.000000 2.834015 7.912333 2.490044 1.510693 2.949887 2.622951 3.785221 3.843842 2.513945 4.400977 0.000000 3.769062 9.200411 2.617410 1.562390 3.141367 2.512640 3.040728 3.089061 3.696732 4.541322 2.492539 0.000000 3.875078 6.560265 2.802910 2.508414 2.566254 3.806914 4.317616 4.786807 1.468734 3.861553 1.373383 3.347285 0.000000 5.815705 4.244866 3.768791 4.372787 2.561956 5.728201 5.147177 6.203249 1.395903 2.892908 3.778430 5.013851 2.507250 0.000000 6.696464 4.917471 3.915600 5.080770 2.517354 6.294547 4.658585 6.126401 2.919197 1.541334 5.242098 5.452497 4.384396 2.569949 0.000000 6.786253 3.670807 4.356364 5.289616 2.951990 6.601684 5.466600 6.766399 2.493631 2.522121 5.007337 5.812189 3.855962 1.468595 1.521521 0.000000 6.596069 3.693971 5.036747 5.357829 3.994848 6.688358 6.506571 7.399402 2.573902 4.408267 4.386699 6.003331 3.014712 1.529994 3.937049 2.538807 0.000000 8.038117 2.403547 5.715058 6.643612 4.335535 7.946572 6.803479 8.118836 3.761121 3.742994 6.245253 7.164826 5.000940 2.494117 2.515282 1.385937 2.873468 0.000000 7.680862 2.453009 6.148205 6.681975 5.084805 7.923119 7.549548 8.527858 3.827891 5.096997 5.765617 7.436490 4.413082 2.570780 4.417020 2.907867 1.546839 2.535793 0.000000 8.545470 1.272923 6.579422 7.335960 5.307303 8.631541 7.825105 9.008493 4.366890 4.947238 6.658006 7.954006 5.315401 2.976641 3.894672 2.515566 2.555046 1.467778 1.529242 0.000000 2.553591 7.683819 1.110304 2.138180 2.151828 2.592335 2.153450 2.769198 2.683452 2.867992 2.648735 3.523918 2.861343 3.800465 4.222990 4.456635 4.939985 5.724076 5.894198 6.446947 0.000000 4.946820 6.943428 2.164230 2.773399 1.114192 4.121939 2.962299 4.150048 2.158505 2.145831 3.288956 2.740353 3.026146 3.075868 2.749248 3.352579 4.442338 4.698711 5.637207 5.744683 3.066653 0.000000 2.121917 10.768040 3.391136 2.224945 4.704646 1.110384 3.406186 2.231435 5.164928 5.948821 3.107493 2.630102 4.432543 6.551935 7.208880 7.494816 7.418133 8.845242 8.733405 9.495881 3.680613 4.829074 0.000000 3.889184 9.046135 2.213836 3.407684 3.126243 3.360196 1.103650 2.232451 4.446760 3.133371 4.613379 4.131749 4.982395 5.448054 4.645274 5.560735 6.851459 6.810462 7.711284 7.878920 2.429094 3.585738 4.301786 0.000000 4.287777 9.265771 2.200844 2.893486 2.864745 3.190385 1.107085 2.222139 4.301252 3.333182 4.284070 2.911757 4.765796 5.426290 4.617269 5.605288 6.840671 6.939222 7.934568 8.070808 3.078051 2.737858 3.859857 1.779673 0.000000 3.392295 11.093303 3.289798 3.086663 4.595398 2.220582 2.225862 1.105155 5.681570 5.383436 4.538288 3.199761 5.556946 7.005353 6.776617 7.524624 8.223307 8.894186 9.417053 9.846353 3.803238 4.613440 2.397143 2.900687 2.380401 0.000000 2.566225 10.708075 3.118996 3.322846 4.601132 2.201940 2.220667 1.106019 5.556742 5.173516 4.546163 4.158833 5.451518 6.795888 6.692614 7.321614 7.968096 8.625176 8.979287 9.481655 3.085526 5.026036 2.839408 2.388423 3.023657 1.778849 0.000000 5.673742 6.983389 2.855243 4.269784 2.182307 5.101954 2.908423 4.475453 3.507121 1.106285 5.025360 4.666117 4.711357 3.961780 2.184861 3.482099 5.486415 4.613202 6.173552 5.913932 3.307334 2.450722 6.042449 2.686149 2.810847 5.038292 4.958873 0.000000 5.187274 6.006571 2.798464 4.268539 2.182878 5.080201 3.431779 4.786376 2.868273 1.108193 4.611513 5.158242 4.060924 3.098988 2.184624 2.791904 4.487968 3.850826 4.962765 4.904813 2.646265 3.073731 6.141007 3.119680 3.857774 5.640364 5.069459 1.785675 0.000000 2.901073 8.633393 3.471647 2.257214 4.046637 2.900745 4.625046 4.361022 3.499690 5.489812 1.096809 3.038040 2.145075 4.651407 6.309109 5.970682 4.998201 7.143946 6.367355 7.408700 3.514923 4.334926 3.065783 5.474946 5.148169 4.975940 4.987815 6.107710 5.645864 0.000000 4.620457 8.508966 2.914359 2.218450 2.855891 3.491413 3.550281 3.980969 3.293986 4.237941 2.743463 1.103067 3.167485 4.459526 4.869124 5.185642 5.432866 6.489737 6.885322 7.296958 3.884153 2.172143 3.708077 4.564935 3.256485 4.131076 5.048076 4.439416 5.012477 3.416557 0.000000 4.141594 9.865226 2.896814 2.227405 3.537827 2.711634 2.729045 2.739692 4.440702 4.712319 3.473570 1.105331 4.313781 5.734289 5.718857 6.333657 6.866310 7.701579 8.242776 8.629250 3.882010 3.045005 2.775986 3.800071 2.317470 2.531533 3.842072 4.573337 5.369022 4.031525 1.789337 0.000000 3.989748 9.898837 3.561459 2.198644 4.137572 2.810144 3.988769 3.686000 4.436786 5.593245 2.737777 1.105750 3.768443 5.732407 6.448294 6.670813 6.526358 7.989399 8.016767 8.659944 4.326861 3.752006 2.501191 5.088176 3.909872 3.663903 4.698411 5.766421 6.170388 2.878040 1.778146 1.786512 0.000000 4.559350 6.313892 3.877676 3.491750 3.559950 4.680855 5.397755 5.789138 2.205467 4.727151 2.117559 4.249297 1.095189 2.733105 5.027108 4.196568 2.631821 5.127050 4.012851 5.138611 3.805319 3.986559 5.203989 6.032579 5.859977 6.562245 6.404268 5.659512 4.850849 2.433136 4.011286 5.278888 4.484000 0.000000 7.096334 5.392705 4.206986 5.183181 2.750237 6.485244 4.853959 6.311591 3.252483 2.168075 5.416595 5.227719 4.633685 3.035054 1.111117 2.158722 4.334187 3.059090 4.990533 4.424315 4.757272 2.512694 7.291594 5.000412 4.572183 6.811958 7.013512 2.501041 3.091535 6.471242 4.491724 5.436930 6.198161 5.293699 0.000000 7.511586 4.890496 4.761818 6.048731 3.493740 7.159836 5.312293 6.834603 3.953384 2.200142 6.274386 6.449786 5.420072 3.463112 1.104756 2.163701 4.696711 2.627285 4.865815 4.065732 4.975893 3.749195 8.114512 5.096244 5.257294 7.478866 7.300030 2.531711 2.546959 7.344444 5.900049 6.619733 7.476160 6.031260 1.778480 0.000000 0.990245 10.662312 3.752511 3.305405 5.211238 2.027381 3.836684 2.724410 5.525056 6.122061 3.805213 4.506554 4.861871 6.753957 7.514016 7.672506 7.540450 8.914158 8.571074 9.432079 3.312872 5.800048 2.405802 4.226520 4.767170 3.461665 2.413362 6.323569 5.872062 3.767782 5.440877 4.719915 4.657714 5.516489 7.936070 8.270943 0.000000 7.241955 3.854403 5.586288 5.744599 4.444536 7.174477 7.031451 7.924890 3.083920 4.958924 4.757249 6.124949 3.433003 2.152073 4.305091 2.980939 1.110829 3.203815 2.170016 2.874268 5.670836 4.633146 7.801560 7.479342 7.224260 8.651812 8.601775 5.970842 5.242032 5.311069 5.407661 7.009342 6.567152 2.983529 4.436960 5.096972 8.214736 0.000000 6.086750 4.557312 5.024891 5.118530 4.275180 6.338411 6.556708 7.237418 2.744302 4.925217 3.931145 5.893600 2.638483 2.189956 4.746828 3.457145 1.102268 3.909090 2.167724 3.490390 4.806744 4.803758 7.005288 6.964950 7.007858 8.092791 7.761623 6.004710 4.903321 4.350420 5.467063 6.842913 6.282453 1.945706 5.174666 5.562957 7.013396 1.773566 0.000000 8.842743 2.636051 6.364393 7.410520 4.962421 8.685022 7.284119 8.695473 4.649051 4.102945 7.161334 7.855532 5.973764 3.488596 2.719071 2.157730 3.963345 1.097249 3.516176 2.184953 6.423203 5.239962 9.605403 7.188048 7.329000 9.425885 9.182562 4.783449 4.239422 8.106561 7.155671 8.281586 8.739109 6.177471 3.171334 2.404111 9.688415 4.204927 5.005971 0.000000 7.356375 2.952959 6.053849 6.687031 5.175506 7.774234 7.419017 8.343985 3.996677 5.088106 5.806480 7.641785 4.536883 2.905986 4.640127 3.248176 2.186891 2.980418 1.109588 2.140059 5.610323 5.910072 8.645468 7.470769 7.935723 9.306790 8.665928 6.165081 4.716037 6.392192 7.230060 8.420076 8.249881 4.190916 5.403023 5.005768 8.181519 3.087128 2.468464 3.894076 0.000000 8.434382 2.602181 7.093536 7.482548 6.064567 8.725612 8.538292 9.443723 4.714908 6.173852 6.426553 8.195938 5.085180 3.522621 5.456658 3.936449 2.201600 3.430927 1.103916 2.156850 6.833533 6.559353 9.471859 8.749048 8.924160 10.326002 9.906691 7.251425 6.057943 6.895867 7.622587 9.065574 8.677300 4.483950 5.945446 5.897403 9.324815 2.469643 2.545648 4.317848 1.780900 0.000000 C18H22O2 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 0 248.19139999999987 AuxInfo=1/0/N:12,15,19,10,17,7,8,13,11,18,16,20,14,9,5,3,6,4,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:42OO1CCCCCCC3CC3CC3C3CC3CC3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s6s7;s5;s5;s4;s4;s9s11;s9;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s12;s13;s15;s15;s1;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8448790 0.1817090 0.1645013 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= 13530 NPrTT= 68382 LenC2= 12157 LenP2D= 39513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.41D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -848.017065095784 -848.151085479159 -0.134020383375 -848.251423939510 -0.100338460351 -845.346711352409 2.904712587101 -848.131886761308 -2.785175408899 -848.339848545877 -0.207961784569 -848.395701000356 -0.055852454479 -848.404317771331 -0.008616770975 -848.405124759756 -0.000806988425 -848.405133905471 -0.000009145715 -848.405139639040 -0.000005733569 -848.405391315741 -0.000251676701 -848.405391670204 -0.000000354462 -848.405391384336 0.000000285867 -848.405391844098 -0.000000459762 -848.405391878887 -0.000000034789 -848.405391880020 -0.000000001133 -848.405391880339 -0.000000000319 -848.405391880396 -0.000000000057 -848.405391880402 -0.000000000006 -848.405391880 20 8.440440957674e+02 -5.111883430477e+03 1.850675951681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086227. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.71D+03 3.85D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 5.71D+02 3.44D+00. 126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.11D+00 1.09D-01. 126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 8.22D-04 1.59D-03. 70 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 6.09D-08 1.40D-05. 4 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 4.52D-12 1.49D-07. 1 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.82D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 579 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.384 14.361 177.572 -13.791 -0.178 132.789 821.127 91.017 314.566 -56.805 -0.541 235.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4328.100S 2017-07-28T04:42:23.000+02:00 -18.76378 -18.72846 -9.96487 -9.95727 -9.92685 -9.92195 -9.92028 -9.91717 -9.91225 -9.90971 -9.90626 -9.90486 -9.90459 -9.90381 -9.90076 -9.90039 -9.90007 -9.89634 -9.89467 -9.89447 -0.93195 -0.91902 -0.79997 -0.77653 -0.73210 -0.72638 -0.69811 -0.67529 -0.66119 -0.64895 -0.61841 -0.60981 -0.57401 -0.55783 -0.55036 -0.51969 -0.51159 -0.48379 -0.47227 -0.45753 -0.45206 -0.43957 -0.42043 -0.41224 -0.41130 -0.40765 -0.39748 -0.37606 -0.37312 -0.36190 -0.36029 -0.35831 -0.35186 -0.34645 -0.34408 -0.33827 -0.33599 -0.32644 -0.32362 -0.31781 -0.31027 -0.30585 -0.29823 -0.29296 -0.28326 -0.27937 -0.26813 -0.26225 -0.25305 -0.24018 -0.22231 -0.18455 -0.17726 -0.09832 -0.03845 0.01873 0.03707 0.04330 0.06646 0.08078 0.08316 0.08700 0.09312 0.10123 0.10982 0.11209 0.11978 0.12235 0.12779 0.13547 0.13651 0.14200 0.14441 0.14685 0.15387 0.15913 0.15954 0.16401 0.17061 0.17370 0.17820 0.18047 0.18384 0.19253 0.19563 0.20059 0.20879 0.21170 0.21483 0.22147 0.22860 0.23779 0.24200 0.24888 0.25386 0.26513 0.26962 0.27529 0.28024 0.29115 0.29895 0.29985 0.31050 0.31324 0.31892 0.32786 0.32962 0.33183 0.34549 0.34678 0.35550 0.35986 0.36601 0.37610 0.37682 0.37754 0.38593 0.39993 0.40683 0.40852 0.41246 0.41711 0.43324 0.44179 0.44325 0.44759 0.44915 0.46735 0.47421 0.48202 0.48328 0.49767 0.50107 0.51099 0.51880 0.53140 0.54498 0.54786 0.55851 0.56675 0.57179 0.57960 0.58591 0.60022 0.60196 0.62930 0.64501 0.65037 0.66390 0.68495 0.69431 0.70550 0.73728 0.76843 0.77630 0.80212 0.81208 0.81591 0.82802 0.85452 0.85995 0.88952 0.89487 0.91498 0.91925 0.92893 0.93893 0.95469 0.96337 0.97203 0.97934 0.99306 0.99680 1.02788 1.04126 1.05031 1.06453 1.07584 1.09390 1.09771 1.11007 1.12553 1.13356 1.14273 1.15898 1.18977 1.20632 1.22111 1.23324 1.24155 1.26458 1.27320 1.30090 1.31962 1.34355 1.36333 1.37607 1.42074 1.44802 1.47863 1.50233 1.61249 1.69737 1.78429 22.34797 22.47637 22.52939 22.54057 22.59103 22.59686 22.60865 22.62064 22.63467 22.65314 22.67248 22.69008 22.69303 22.70453 22.73495 22.74469 22.76988 22.82615 41.53555 41.57228 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 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 -0.452672 -0.237923 -0.148280 0.299217 -0.217519 -0.210111 -0.556904 -0.468239 0.266878 -0.486069 -0.228939 -0.799407 -0.371319 0.095717 -0.602289 0.391178 -0.543135 -0.530216 -0.525323 0.157622 0.279759 0.233405 0.217283 0.219943 0.230418 0.221456 0.214564 0.220661 0.221955 0.239034 0.237147 0.231769 0.223804 0.208218 0.221397 0.235248 0.333698 0.231785 0.218383 0.253009 0.231596 0.243205 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 -0.118974 -0.237923 0.131479 0.299217 0.015886 0.007171 -0.106543 -0.032219 0.266878 -0.043454 0.010095 -0.106687 -0.163101 0.095717 -0.145645 0.391178 -0.092968 -0.277208 -0.050522 0.157622 0.00000 -3.25100798e+00 3.28385344e-01 3.19697832e-01 3.54383582e+02 1.43610422e+01 1.77571586e+02 -1.37906215e+01 -1.77562107e-01 1.32789089e+02 -13.0166 -6.6553 -3.4539 -0.0003 0.0004 0.0005 24.7403 52.0259 82.1793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5741 51.9525 82.1492 101.6238 135.9829 152.1974 155.3361 187.6021 202.0997 220.1245 241.0754 253.1440 259.9521 279.4988 295.8208 334.1135 362.1613 378.2033 409.2669 417.5760 424.0902 435.3082 484.1126 486.8312 523.1416 528.1922 558.6102 589.7823 599.9601 640.0549 651.1139 681.1460 696.8418 752.5790 772.5025 780.1730 782.2677 786.2922 859.4054 867.7645 873.7810 875.3279 897.4522 934.1679 936.6927 958.8389 966.8137 981.2242 996.9624 1009.9116 1020.0462 1025.7460 1040.9112 1054.7739 1067.1002 1098.9413 1107.9333 1118.5659 1137.4852 1145.8740 1154.4330 1170.0685 1172.5186 1184.3628 1194.8485 1205.0364 1212.6759 1226.4130 1236.8128 1249.5960 1256.6946 1273.5827 1280.4428 1290.0016 1295.7198 1299.6578 1309.3326 1324.1573 1326.5234 1347.0526 1352.4540 1367.2185 1370.9863 1388.5529 1393.0224 1404.2043 1443.4832 1452.5243 1454.8699 1456.5530 1469.4406 1471.4840 1483.2849 1487.2384 1544.6088 1569.1814 1579.7045 1603.7079 2916.3556 2955.7625 2960.7938 2965.4829 2975.7899 2980.4645 2982.2300 2982.6029 2990.8656 3005.4431 3042.3107 3046.2831 3050.4948 3065.6407 3067.9785 3068.6097 3072.7281 3090.0980 3117.7087 3127.0038 3147.2652 3563.7691 5.4758 3.6019 4.3685 2.3424 3.5841 4.3747 2.7636 3.6368 2.0666 2.4727 1.3104 1.9721 1.4118 2.5443 2.9005 3.8187 3.9952 2.5964 3.2039 4.1447 3.1349 3.5328 3.8933 4.3203 2.9299 3.1068 3.3824 3.8191 2.7341 3.1828 3.4737 3.2860 2.7552 2.4199 2.2928 2.1271 2.4582 2.7772 2.0868 2.4011 1.7556 2.0869 2.0113 2.0412 1.8935 1.5102 1.5618 2.4648 2.2133 2.0664 2.5157 2.8125 2.5941 2.3922 2.0482 2.4972 1.9366 1.7432 1.9705 1.3624 1.2373 1.8436 1.6376 1.4977 1.8625 1.3123 1.4370 1.3891 1.6539 1.4919 1.5234 1.6823 1.7586 1.4269 1.4057 1.3710 1.7665 1.5043 1.4653 1.5235 1.4958 1.4213 1.4872 1.3319 3.7966 1.6241 1.0872 1.0809 1.0876 1.0980 1.0949 1.0735 1.0681 1.0718 8.6403 8.0292 7.4429 7.4234 1.0792 1.0667 1.0697 1.0843 1.0792 1.0638 1.0584 1.0405 1.0632 1.0654 1.0958 1.1009 1.1002 1.0901 1.1007 1.0969 1.1013 1.0986 1.0853 1.0910 1.0955 1.0662 0.0019 0.0057 0.0174 0.0143 0.0390 0.0597 0.0393 0.0754 0.0497 0.0706 0.0449 0.0745 0.0562 0.1171 0.1495 0.2512 0.3087 0.2188 0.3162 0.4258 0.3322 0.3944 0.5376 0.6033 0.4724 0.5107 0.6219 0.7827 0.5798 0.7682 0.8677 0.8983 0.7883 0.8075 0.8061 0.7628 0.8863 1.0117 0.9081 1.0653 0.7897 0.9421 0.9544 1.0495 0.9789 0.8180 0.8601 1.3982 1.2961 1.2418 1.5422 1.7435 1.6560 1.5681 1.3742 1.7768 1.4006 1.2851 1.5022 1.0540 0.9716 1.4871 1.3265 1.2378 1.5667 1.1227 1.2451 1.2310 1.4906 1.3725 1.4175 1.6077 1.6988 1.3990 1.3904 1.3644 1.7843 1.5541 1.5192 1.6288 1.6120 1.5654 1.6469 1.5130 4.3407 1.8868 1.3347 1.3437 1.3563 1.3725 1.3929 1.3695 1.3845 1.3967 12.1456 11.6485 10.9432 11.2488 5.4079 5.4908 5.5250 5.6179 5.6309 5.5680 5.5458 5.4536 5.6033 5.6702 5.9759 6.0192 6.0321 6.0363 6.1040 6.0854 6.1263 6.1806 6.2156 6.2855 6.3932 7.9784 0.9871 2.3731 0.6536 0.2423 2.1856 3.8425 0.5211 3.7546 1.1836 3.1299 5.3336 40.0338 91.2004 12.1113 7.2505 0.6488 8.5667 5.4922 4.3209 2.6092 4.7860 0.2063 2.3519 3.4385 0.9318 3.0457 2.0438 2.6475 0.0473 1.2481 3.6436 7.3909 12.0880 11.4019 12.8407 9.6851 2.0359 11.0062 0.9235 9.7763 12.1217 10.6927 22.8925 9.8208 23.4154 19.9653 13.6023 1.5549 0.4873 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