Gaussian 09 GINC-KIMIK2019 CBGUSER 000212345 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.1928999999998 0 1 AuxInfo=1/0/N:22,23,16,15,14,13,11,12,21,20,10,17,8,7,19,18,9,6,5,4,2,3,1/E:(1,2)/CRV:15.3,16.3,20.1,21.1/rA:51OO1OO1NNCCCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s7s9;s8;s9s11;s7;s8;s13;s14s15;s5s9;s1s2s5;s3s4s5;s3;s6s20;s6;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21066.inp" -scrdir="/scratch/" chk=000212345.chk nprocshared=4 mem=7GB #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 000212345 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 20 20 20 21 21 22 22 22 23 23 23 9 18 18 19 20 19 17 18 19 21 22 23 8 10 13 24 11 14 25 10 12 17 26 27 12 28 29 30 31 15 32 33 16 34 35 16 36 37 38 39 40 41 21 42 43 44 45 46 47 48 49 50 51 1.4907 1.3759 1.196 1.3652 1.4692 1.2129 1.491 1.4361 1.4128 1.4972 1.492 1.4928 1.5493 1.5421 1.5404 1.1212 1.5399 1.5398 1.1198 1.5266 1.5292 1.5556 1.1082 1.1079 1.5329 1.1057 1.1111 1.1088 1.1079 1.5344 1.1059 1.1079 1.5345 1.1056 1.1056 1.5346 1.1067 1.1063 1.1071 1.1059 1.1111 1.1112 1.5332 1.1071 1.1017 1.1122 1.1116 1.1025 1.0995 1.1025 1.1021 1.1022 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 19 17 17 18 21 21 22 8 8 8 10 10 13 7 7 7 11 11 14 1 1 1 10 10 12 7 7 7 9 9 26 8 8 8 12 12 28 9 9 9 11 11 30 7 7 7 15 15 32 8 8 8 16 16 34 13 13 13 16 16 36 14 14 14 15 15 38 5 5 5 9 9 40 1 1 2 3 3 4 3 3 3 21 21 42 6 6 6 20 20 44 6 6 6 46 46 47 6 6 6 49 49 50 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 20 18 19 19 22 23 23 10 13 24 13 24 24 11 14 25 14 25 25 10 12 17 12 17 17 9 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 16 36 37 36 37 37 15 38 39 38 39 39 9 40 41 40 41 41 2 5 5 4 5 5 21 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 113.1463 116.5134 111.7028 119.3288 128.9634 111.1757 110.9327 110.585 111.9111 110.4908 107.6924 111.0997 107.1402 108.3232 110.107 111.878 107.3353 112.0529 107.566 107.662 106.1295 106.054 104.0956 113.8966 112.8721 112.7963 111.619 109.7725 109.2198 109.5673 110.04 106.4883 113.1072 110.1772 108.9032 109.6356 108.7105 106.049 111.4058 109.9468 109.451 109.3538 110.0497 106.5128 112.7891 110.0266 108.8537 109.8608 109.4115 105.6428 110.9015 109.8699 110.208 109.91 109.8473 105.9881 111.4638 109.8899 109.7288 109.7759 109.8851 105.9483 111.3215 109.8316 109.9049 109.7523 109.9417 105.9477 103.5485 110.4391 110.3299 113.045 112.9655 106.5633 122.9113 107.4995 129.5884 125.824 110.1887 123.9871 108.9722 100.3679 109.3974 113.0128 113.2801 110.9829 105.9846 113.9666 111.4681 110.1047 109.2537 106.0476 108.8249 115.0431 109.001 108.2185 106.8768 108.5739 108.6697 109.3717 114.9705 107.1457 108.3455 108.0609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D153 D154 D155 D156 D157 D158 D159 18 18 18 9 9 20 20 19 19 19 18 18 18 19 19 19 17 17 19 19 17 17 18 18 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 10 10 10 13 13 13 24 24 24 8 8 8 13 13 13 24 24 24 8 8 8 10 10 10 24 24 24 7 7 7 14 14 14 25 25 25 7 7 7 11 11 11 25 25 25 1 1 1 12 12 12 17 17 17 1 1 1 10 10 10 17 17 17 1 1 1 10 10 10 12 12 12 8 8 8 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 3 3 3 42 42 42 43 43 43 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 9 9 9 18 18 19 19 20 20 20 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 10 12 17 2 5 4 5 21 42 43 9 40 41 9 40 41 1 2 1 2 3 4 3 4 20 44 45 20 44 45 46 47 48 46 47 48 49 50 51 49 50 51 11 14 25 11 14 25 11 14 25 9 26 27 9 26 27 9 26 27 15 32 33 15 32 33 15 32 33 12 28 29 12 28 29 12 28 29 16 34 35 16 34 35 16 34 35 7 26 27 7 26 27 7 26 27 11 30 31 11 30 31 11 30 31 5 40 41 5 40 41 5 40 41 9 30 31 9 30 31 9 30 31 16 36 37 16 36 37 16 36 37 15 38 39 15 38 39 15 38 39 14 38 39 14 38 39 14 38 39 6 44 45 6 44 45 6 44 45 -120.014 118.5182 -0.6879 179.9364 0.2339 0.1261 179.9883 77.5922 -163.5163 -46.7495 -0.7537 -122.0536 120.3969 178.5107 57.2107 -60.3388 0.3588 -179.3171 -178.8164 1.5078 -178.1046 1.7607 1.0164 -179.1184 -141.4152 97.344 -22.6488 95.0885 -26.1523 -146.1451 177.1892 -61.2188 60.9711 -59.1161 62.476 -175.3342 -172.3451 -55.6877 66.065 63.8202 -179.5224 -57.7697 54.9071 -70.3933 171.7122 179.2775 53.9771 -63.9174 -62.5919 172.1077 54.2132 -53.5939 68.0941 -175.5 -177.6241 -55.9361 60.4698 64.2356 -174.0764 -57.6705 -53.0085 -176.0575 68.619 71.8253 -51.2237 -166.5472 -170.7524 66.1985 -49.1249 -54.877 -177.9722 66.1047 70.3236 -52.7716 -168.6947 -171.5381 65.3667 -50.5564 -56.0578 -177.768 65.8016 179.7227 58.0125 -58.4179 61.6414 -60.0688 -176.4992 -64.5403 173.6532 56.8915 51.7551 -70.0515 173.1869 -177.9402 60.2532 -56.5084 65.381 -56.0143 -172.6833 -50.9584 -172.3536 70.9773 178.6993 57.3041 -59.365 0.8233 120.3528 -118.5337 115.4561 -125.0144 -3.9009 -113.6847 5.8448 126.9583 52.7228 174.4627 -68.8656 176.1173 -62.1429 54.5288 -68.3679 53.372 170.0436 53.9662 -67.9628 175.9226 177.1075 55.1786 -60.9361 -67.3451 170.7259 54.6113 56.1946 -65.5694 178.2484 177.8813 56.1172 -60.0649 -65.8755 172.3604 56.1782 -55.0387 66.7714 -177.0712 66.9562 -171.2337 -55.0763 -176.9047 -55.0946 61.0628 173.1455 -63.1567 52.926 62.4881 -173.8141 -57.7314 -64.8329 58.865 174.9476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 14982 LenP2D= 46090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.42D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00189 0.00283 0.00385 0.00394 0.00426 0.00459 0.00471 0.00523 0.00617 0.00668 0.00827 0.01127 0.01155 0.01305 0.01367 0.01974 0.02100 0.02303 0.02412 0.03591 0.03698 0.03750 0.03810 0.03984 0.04086 0.04111 0.04212 0.04303 0.04654 0.04708 0.04747 0.04767 0.04820 0.05003 0.05130 0.05144 0.05286 0.05393 0.05442 0.05527 0.05606 0.05682 0.05834 0.06116 0.06458 0.06626 0.06814 0.06880 0.07141 0.07248 0.07312 0.07610 0.07786 0.07821 0.08054 0.08082 0.08120 0.08177 0.08276 0.08332 0.08417 0.08627 0.09403 0.09662 0.10435 0.11296 0.11556 0.11946 0.12272 0.12402 0.13186 0.13361 0.13643 0.15163 0.15871 0.15967 0.16013 0.16038 0.16198 0.16270 0.17027 0.17937 0.18479 0.18694 0.19314 0.19689 0.22588 0.23212 0.23673 0.24101 0.24870 0.25097 0.25436 0.25646 0.26460 0.27007 0.27147 0.27294 0.27493 0.27890 0.28051 0.28604 0.28787 0.29003 0.29082 0.29408 0.30368 0.31242 0.31549 0.31612 0.31982 0.32280 0.32436 0.32458 0.32500 0.32605 0.32695 0.32779 0.32816 0.32835 0.32875 0.32900 0.32939 0.32961 0.32975 0.33013 0.33042 0.33048 0.33060 0.33111 0.33248 0.33344 0.33406 0.33427 0.33484 0.33515 0.33644 0.33767 0.34372 0.36153 0.39301 0.41999 0.42710 0.52827 0.85399 0.99971 RFO step: Lambda=-1.38372375D-08. 1 2 0.00122365 0.00000061 0.00000074 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 2.87799 2.66548 2.33569 2.60649 2.82472 2.37858 2.79728 2.70310 2.65421 2.79480 2.78864 2.79221 2.94896 2.93288 2.93170 2.09605 2.92911 2.93380 2.10026 2.89951 2.91629 2.93102 2.09466 2.09222 2.92049 2.09282 2.09146 2.09225 2.09443 2.92689 2.09504 2.09672 2.92340 2.09439 2.09657 2.92412 2.09662 2.09234 2.09761 2.09263 2.08072 2.09025 2.91066 2.07747 2.08474 2.11039 2.08661 2.08861 2.11514 2.08639 2.08772 2.08518 2.11495 1.92507 2.02330 1.94894 2.07998 2.25119 1.98950 1.97668 1.96143 1.95183 1.93520 1.87385 1.95452 1.85508 1.88863 1.92852 1.95203 1.86564 1.96938 1.87998 1.86257 1.87552 1.87499 1.78620 1.95769 1.98712 1.96803 1.96961 1.93432 1.91092 1.87739 1.90201 1.86636 1.96105 1.92008 1.90750 1.90815 1.89387 1.87082 1.95049 1.91013 1.88191 1.92785 1.92595 1.86497 1.97542 1.91763 1.89098 1.92419 1.89250 1.85897 1.94749 1.90575 1.93004 1.92251 1.89987 1.85603 1.93938 1.92324 1.91286 1.90728 1.92340 1.85590 1.93929 1.90481 1.92508 1.90393 1.92501 1.86396 1.79049 1.92678 1.92734 1.96884 1.95419 1.89487 2.15369 1.86591 2.26321 2.19648 1.95759 2.12851 1.91842 1.82166 1.90352 1.93621 1.94969 1.92990 1.91089 1.96509 1.90815 1.91062 1.89522 1.87239 1.90965 1.98287 1.91743 1.88066 1.88263 1.88775 1.91434 1.92700 1.96981 1.88340 1.88764 1.87914 -2.46695 1.70640 -0.36934 -3.01073 0.15770 0.09150 -3.08697 1.57923 -2.62655 -0.56374 -0.36134 -2.46355 1.72405 2.85700 0.75478 -1.34080 0.13860 -2.97388 -3.08921 0.08149 -3.03674 0.06963 0.19664 -2.98018 -2.54346 1.61011 -0.46922 1.46806 -0.66156 -2.74089 3.01887 -1.16193 0.95517 -0.98510 1.11727 -3.04880 -2.96226 -0.88899 1.21500 1.03521 3.10848 -1.07071 0.93177 -1.27782 2.97271 3.12676 0.91717 -1.11548 -1.09667 2.97693 0.94428 -0.92175 1.18508 -3.04343 -3.10609 -0.99927 1.05541 1.11805 -3.05831 -1.00363 -0.91636 -3.07566 1.18311 1.27713 -0.88217 -2.90659 -2.96711 1.15678 -0.86764 -0.95675 -3.08700 1.14656 1.24314 -0.88712 -2.93674 -2.98880 1.16413 -0.88549 -0.96211 -3.09148 1.15529 3.13387 1.00450 -1.03191 1.07240 -1.05697 -3.09339 -1.14569 2.99849 0.98103 0.91123 -1.22778 3.03795 -3.11068 1.03350 -0.98395 1.13657 -1.00459 -3.02709 -0.92066 -3.06182 1.19886 3.09139 0.95022 -1.07228 0.41863 2.49154 -1.64793 2.43675 -1.77352 0.37020 -1.59035 0.48256 2.62628 0.95513 3.08616 -1.13873 3.09214 -1.06002 0.99828 -1.15603 0.97499 3.03330 0.94438 -1.17231 3.07435 3.10007 0.98339 -1.05314 -1.15422 3.01228 0.97576 0.98145 -1.11878 3.12180 3.10113 1.00090 -1.04170 -1.15338 3.02958 0.98697 -0.96319 1.13756 -3.10358 1.16282 -3.01961 -0.97757 -3.08703 -0.98628 1.05576 -3.10973 -0.94779 1.09123 1.16775 -2.95350 -0.91448 -0.99422 1.16772 -3.07645 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00013 -0.00010 -0.00015 -0.00026 -0.00023 -0.00028 -0.00023 -0.00020 -0.00025 0.00010 0.00005 0.00004 0.00015 0.00010 0.00009 0.00018 0.00013 0.00012 0.00021 0.00028 0.00027 0.00019 0.00026 0.00025 0.00018 0.00025 0.00024 0.00006 0.00006 0.00008 0.00016 0.00016 0.00018 0.00006 0.00007 0.00009 0.00007 0.00007 0.00009 0.00006 0.00006 0.00008 0.00014 0.00014 0.00016 -0.00013 -0.00010 -0.00004 -0.00009 -0.00005 0.00001 -0.00024 -0.00021 -0.00015 0.00007 0.00006 0.00008 0.00000 0.00000 0.00002 0.00024 0.00024 0.00026 -0.00077 -0.00071 -0.00080 -0.00069 -0.00062 -0.00072 -0.00089 -0.00083 -0.00092 0.00006 0.00007 0.00006 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 0.00012 0.00012 0.00012 0.00004 0.00004 0.00004 0.00007 0.00006 0.00006 0.00009 0.00010 0.00004 0.00006 0.00006 0.00000 0.00009 0.00010 0.00004 -0.00026 -0.00026 -0.00021 -0.00023 -0.00023 -0.00018 -0.00025 -0.00026 -0.00020 0.00027 0.00021 0.00029 0.00035 0.00029 0.00037 0.00037 0.00032 0.00040 2.87791 2.66558 2.33566 2.60646 2.82479 2.37858 2.79726 2.70308 2.65422 2.79483 2.78868 2.79221 2.94892 2.93293 2.93171 2.09606 2.92910 2.93378 2.10026 2.89951 2.91627 2.93103 2.09467 2.09223 2.92056 2.09283 2.09147 2.09224 2.09443 2.92691 2.09504 2.09672 2.92339 2.09439 2.09657 2.92406 2.09661 2.09233 2.09761 2.09263 2.08074 2.09026 2.91065 2.07746 2.08473 2.11037 2.08661 2.08861 2.11514 2.08639 2.08772 2.08518 2.11494 1.92515 2.02324 1.94902 2.07988 2.25120 1.98951 1.97665 1.96143 1.95190 1.93520 1.87387 1.95437 1.85513 1.88864 1.92850 1.95217 1.86564 1.96929 1.87998 1.86254 1.87559 1.87503 1.78631 1.95762 1.98698 1.96805 1.96968 1.93429 1.91097 1.87733 1.90199 1.86635 1.96107 1.92006 1.90751 1.90815 1.89387 1.87081 1.95053 1.91013 1.88188 1.92784 1.92596 1.86497 1.97538 1.91760 1.89102 1.92418 1.89255 1.85897 1.94746 1.90572 1.93004 1.92255 1.89990 1.85603 1.93942 1.92325 1.91285 1.90725 1.92338 1.85590 1.93917 1.90486 1.92510 1.90397 1.92502 1.86398 1.79062 1.92677 1.92729 1.96883 1.95423 1.89479 2.15367 1.86592 2.26323 2.19647 1.95765 2.12846 1.91853 1.82153 1.90356 1.93623 1.94965 1.92990 1.91081 1.96508 1.90815 1.91064 1.89527 1.87242 1.90965 1.98288 1.91744 1.88065 1.88263 1.88774 1.91436 1.92699 1.96979 1.88342 1.88765 1.87913 -2.46623 1.70715 -0.36869 -3.01082 0.15746 0.09148 -3.08697 1.57903 -2.62675 -0.56400 -0.36063 -2.46290 1.72485 2.85786 0.75559 -1.33985 0.13829 -2.97434 -3.08970 0.08085 -3.03700 0.06938 0.19657 -2.98024 -2.54289 1.61072 -0.46864 1.46866 -0.66091 -2.74027 3.01894 -1.16187 0.95524 -0.98508 1.11729 -3.04878 -2.96200 -0.88869 1.21526 1.03550 3.10880 -1.07042 0.93164 -1.27792 2.97257 3.12650 0.91694 -1.11576 -1.09690 2.97673 0.94403 -0.92164 1.18513 -3.04339 -3.10594 -0.99916 1.05550 1.11823 -3.05818 -1.00351 -0.91615 -3.07538 1.18337 1.27732 -0.88191 -2.90634 -2.96693 1.15702 -0.86741 -0.95669 -3.08694 1.14664 1.24329 -0.88695 -2.93655 -2.98874 1.16420 -0.88540 -0.96203 -3.09141 1.15538 3.13393 1.00455 -1.03184 1.07254 -1.05684 -3.09323 -1.14582 2.99839 0.98100 0.91114 -1.22784 3.03796 -3.11092 1.03329 -0.98410 1.13664 -1.00453 -3.02701 -0.92065 -3.06182 1.19888 3.09163 0.95046 -1.07202 0.41786 2.49082 -1.64873 2.43607 -1.77415 0.36948 -1.59124 0.48173 2.62536 0.95519 3.08623 -1.13866 3.09219 -1.05997 0.99833 -1.15600 0.97504 3.03333 0.94450 -1.17219 3.07447 3.10011 0.98343 -1.05310 -1.15415 3.01234 0.97582 0.98154 -1.11868 3.12184 3.10119 1.00096 -1.04170 -1.15329 3.02968 0.98701 -0.96345 1.13730 -3.10379 1.16259 -3.01985 -0.97775 -3.08729 -0.98654 1.05556 -3.10946 -0.94758 1.09152 1.16809 -2.95320 -0.91411 -0.99385 1.16804 -3.07605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.005150 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.967053e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 20 20 20 21 21 22 22 22 23 23 23 9 18 18 19 20 19 17 18 19 21 22 23 8 10 13 24 11 14 25 10 12 17 26 27 12 28 29 30 31 15 32 33 16 34 35 16 36 37 38 39 40 41 21 42 43 44 45 46 47 48 49 50 51 1.523 1.4105 1.236 1.3793 1.4948 1.2587 1.4803 1.4304 1.4045 1.4789 1.4757 1.4776 1.5605 1.552 1.5514 1.1092 1.55 1.5525 1.1114 1.5344 1.5432 1.551 1.1084 1.1072 1.5455 1.1075 1.1068 1.1072 1.1083 1.5488 1.1086 1.1095 1.547 1.1083 1.1095 1.5474 1.1095 1.1072 1.11 1.1074 1.1011 1.1061 1.5403 1.0994 1.1032 1.1168 1.1042 1.1052 1.1193 1.1041 1.1048 1.1034 1.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 19 17 17 18 21 21 22 8 8 8 10 10 13 7 7 7 11 11 14 1 1 1 10 10 12 7 7 7 9 9 26 8 8 8 12 12 28 9 9 9 11 11 30 7 7 7 15 15 32 8 8 8 16 16 34 13 13 13 16 16 36 14 14 14 15 15 38 5 5 5 9 9 40 1 1 2 3 3 4 3 3 3 21 21 42 6 6 6 20 20 44 6 6 6 46 46 47 6 6 6 49 49 50 1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 20 18 19 19 22 23 23 10 13 24 13 24 24 11 14 25 14 25 25 10 12 17 12 17 17 9 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 16 36 37 36 37 37 15 38 39 38 39 39 9 40 41 40 41 41 2 5 5 4 5 5 21 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 110.2985 115.9264 111.6661 119.1741 128.9835 113.9902 113.2553 112.3817 111.8317 110.8785 107.3638 111.9855 106.2882 108.2104 110.496 111.8428 106.8931 112.8372 107.7151 106.7175 107.4595 107.4292 102.3415 112.1673 113.8537 112.7597 112.8503 110.8285 109.4879 107.5663 108.9769 106.9347 112.3601 110.0124 109.2917 109.3292 108.5106 107.1901 111.7548 109.4426 107.8256 110.4578 110.3488 106.8551 113.1833 109.872 108.3452 110.2482 108.4324 106.511 111.583 109.1916 110.583 110.1518 108.8546 106.3429 111.1181 110.1935 109.5991 109.2791 110.2025 106.3354 111.1131 109.1378 110.2989 109.0873 110.295 106.7969 102.5877 110.3963 110.4284 112.8064 111.967 108.5683 123.3973 106.9089 129.6724 125.8493 112.1615 121.9547 109.9172 104.3736 109.0634 110.9369 111.7091 110.5753 109.4861 112.5915 109.3291 109.4704 108.5881 107.28 109.4146 113.6098 109.8607 107.7538 107.867 108.1599 109.6836 110.409 112.8618 107.9107 108.1538 107.6668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D152 D153 D154 D155 D156 D157 D158 18 18 18 9 9 20 20 19 19 19 18 18 18 19 19 19 17 17 19 19 17 17 18 18 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 10 10 10 13 13 13 24 24 24 8 8 8 13 13 13 24 24 24 8 8 8 10 10 10 24 24 24 7 7 7 14 14 14 25 25 25 7 7 7 11 11 11 25 25 25 1 1 1 12 12 12 17 17 17 1 1 1 10 10 10 17 17 17 1 1 1 10 10 10 12 12 12 8 8 8 28 28 28 29 29 29 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 3 3 3 42 42 42 43 43 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 9 9 9 18 18 19 19 20 20 20 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 10 12 17 2 5 4 5 21 42 43 9 40 41 9 40 41 1 2 1 2 3 4 3 4 20 44 45 20 44 45 46 47 48 46 47 48 49 50 51 49 50 51 11 14 25 11 14 25 11 14 25 9 26 27 9 26 27 9 26 27 15 32 33 15 32 33 15 32 33 12 28 29 12 28 29 12 28 29 16 34 35 16 34 35 16 34 35 7 26 27 7 26 27 7 26 27 11 30 31 11 30 31 11 30 31 5 40 41 5 40 41 5 40 41 9 30 31 9 30 31 9 30 31 16 36 37 16 36 37 16 36 37 15 38 39 15 38 39 15 38 39 14 38 39 14 38 39 14 38 39 6 44 45 6 44 45 6 44 -141.3458 97.7696 -21.1619 -172.5019 9.0356 5.2426 -176.8702 90.4834 -150.4905 -32.3001 -20.703 -141.1513 98.7809 163.6938 43.2455 -76.8223 7.9413 -170.391 -176.9988 4.669 -173.9924 3.9893 11.2666 -170.7518 -145.7296 92.2523 -26.8844 84.1137 -37.9044 -157.0412 172.9687 -66.5739 54.7274 -56.4422 64.0151 -174.6836 -169.7252 -50.9354 69.6147 59.3131 178.1029 -61.347 53.3863 -73.2138 170.3239 179.1502 52.5501 -63.9122 -62.8345 170.5654 54.1031 -52.8121 67.8999 -174.3759 -177.9658 -57.2538 60.4703 64.0598 -175.2282 -57.504 -52.5034 -176.2222 67.787 73.1744 -50.5443 -166.5351 -170.0027 66.2785 -49.7123 -54.8177 -176.8723 65.6932 71.2265 -50.828 -168.2626 -171.2457 66.6997 -50.7348 -55.1246 -177.1287 66.1935 179.5575 57.5535 -59.1243 61.444 -60.5601 -177.2379 -65.6432 171.8006 56.2091 52.2094 -70.3467 174.0618 -178.2286 59.2152 -56.3762 65.1209 -57.5587 -173.4395 -52.7498 -175.4294 68.6898 177.1235 54.4439 -61.437 23.9856 142.7545 -94.4193 139.6157 -101.6155 21.2108 -91.1204 27.6485 150.4747 54.725 176.8237 -65.2442 177.1666 -60.7347 57.1974 -66.2357 55.863 173.7951 54.1088 -67.1683 176.1476 177.6209 56.3439 -60.3403 -66.132 172.5909 55.9068 56.2327 -64.1014 178.8659 177.6815 57.3474 -59.6853 -66.0839 173.5819 56.5493 -55.1866 65.1774 -177.822 66.6249 -173.0111 -56.0106 -176.8739 -56.5099 60.4907 -178.1744 -54.3042 62.5226 66.9069 -169.2229 -52.3961 -56.9648 66.9054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1928999999998 AuxInfo=1/0/N:22,23,16,15,14,13,11,12,21,20,10,17,8,7,19,18,9,6,5,4,2,3,1/E:(1,2)/CRV:15.3,16.3,20.1,21.1/rA:51OO1OO1NNCCCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s7s9;s8;s9s11;s7;s8;s13;s14s15;s5s9;s1s2s5;s3s4s5;s3;s6s20;s6;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7054461 0.0888119 0.0870887 -13.99498 -10.05704 -10.05135 -9.98198 -9.95600 -9.94867 -9.92014 -9.90803 -9.90742 -9.90612 -9.90387 -9.89807 -9.89749 -9.89081 -9.88958 -9.88934 -9.88899 -9.88820 -1.04460 -1.02982 -0.96375 -0.95433 -0.86980 -0.83263 -0.78334 -0.74214 -0.70624 -0.69783 -0.68244 -0.65612 -0.64083 -0.63521 -0.61431 -0.58944 -0.57729 -0.56394 -0.54325 -0.53335 -0.52460 -0.50098 -0.48386 -0.45812 -0.45482 -0.44366 -0.43200 -0.43069 -0.42869 -0.41829 -0.41278 -0.40522 -0.39862 -0.39623 -0.38969 -0.38913 -0.38087 -0.37860 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-0.02728 -0.05016 0.04841 -0.02238 -0.19136 0.12839 0.01485 0.27576 0.02272 0.01527 0.01055 -0.00795 0.06222 0.04280 0.00646 0.04027 0.02505 -0.04332 0.03708 -0.01239 -0.01272 0.00792 -0.00266 -0.02567 0.00322 -0.09625 -0.00212 -0.15726 -0.00944 0.06143 0.04499 0.00062 0.00001 -0.00086 0.00025 0.00012 0.00068 0.00062 0.03059 0.00125 -0.00014 -0.00221 0.00026 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 -1.8773 -2.8067 2.3591 4.1192 -120.8734 -140.4476 -145.8860 -7.3865 -2.1391 8.9666 14.8622 -4.7119 -10.1503 -7.3865 -2.1391 8.9666 56.4485 2.0128 28.5416 -2.4236 -40.7741 -1.4797 -9.3832 -7.5968 20.3260 10.4157 -13909.3209 -1289.2673 -984.3860 -458.4550 -9.7117 -109.8998 -0.9759 -73.2519 8.8782 -2640.8099 -2554.5650 -390.4190 32.7821 -10.5513 -38.1166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:22,23,16,15,14,13,11,12,21,20,10,17,8,7,19,18,9,6,5,4,2,3,1/E:(1,2)/CRV:15.3,16.3,20.1,21.1/rA:51OO1OO1NNCCCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s7s9;s8;s9s11;s7;s8;s13;s14s15;s5s9;s1s2s5;s3s4s5;s3;s6s20;s6;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8216770 0.0846179 0.0832891 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= 270 270 270 270 270 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 14839 LenP2D= 45697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.41D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 51 MxSgA2= 51. 1 Closed 1 0 1 -1073.05325329987 -1073.22456245594 -0.171309156062 -1073.40504595981 -0.180483503877 -1072.20162731599 1.203418643829 -1073.51849063982 -1.316863323837 -1073.62156177009 -0.103071130265 -1073.62823768833 -0.006675918245 -1073.62891284870 -0.000675160366 -1073.62894475124 -0.000031902546 -1073.62895721743 -0.000012466188 -1073.62942163433 -0.000464416900 -1073.62942226184 -0.000000627511 -1073.62942091446 0.000001347383 -1073.62942300409 -0.000002089630 -1073.62942304122 -0.000000037129 -1073.62942304260 -0.000000001383 -1073.62942304285 -0.000000000244 -1073.62942304287 -0.000000000028 -1073.62942304285 0.000000000028 -1073.62942304 19 1.069103010373e+03 -6.571958055496e+03 2.395589457636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.38601998e-01 -1.10425666e+00 9.28138776e-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 8 8 8 8 7 7 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 -0.016081087 0.002302535 -0.005973917 0.034258059 0.029107109 -0.049343002 -0.008970273 0.007156731 -0.007067542 0.012810222 -0.030115691 0.055926114 -0.008516826 -0.004220605 0.008105724 -0.002644655 -0.021666738 -0.001421271 0.000691794 0.002228627 -0.010902814 -0.002583371 0.005899931 -0.003011483 0.007228891 -0.002724087 0.006950315 -0.005337423 -0.003990133 0.001283529 -0.003093893 0.009803541 -0.006719979 -0.003317109 0.002691036 0.006367714 0.000721552 -0.001575440 -0.007266840 -0.002562631 0.001727402 0.000896576 -0.002560491 -0.006480771 -0.000772853 -0.005224484 -0.003855797 0.005964926 0.011276550 -0.002586500 0.004709999 -0.009750512 -0.024566887 0.043158080 -0.025909008 0.026453007 -0.049768277 -0.001215659 0.005030413 -0.009525606 0.006471601 0.007289260 -0.001363495 0.004582240 0.015742925 0.000532940 0.003484733 0.016136668 -0.002236327 -0.001844345 -0.003291692 0.006400647 0.003020122 -0.002467208 0.003398428 0.001977077 0.001485726 0.001153901 0.001580255 0.001341721 0.000846075 -0.000962583 0.000246201 0.001528183 0.000480897 -0.001723394 0.001827195 0.001523792 -0.002510005 -0.000327075 0.001290881 -0.001518998 0.000017552 0.001820003 -0.001131911 -0.000860671 -0.001723272 0.000744250 0.000395417 -0.000618253 0.001945465 0.000222063 0.000561563 -0.001729308 0.001435336 0.000529949 -0.000313820 0.001852693 -0.000173950 -0.000783811 -0.000380568 -0.000024258 0.001431016 -0.001915032 -0.000825552 -0.001027997 0.001109600 -0.001017130 0.000382429 -0.004508365 -0.001348553 0.003494812 -0.002452650 0.006859050 -0.006422685 0.004700039 0.002886799 -0.001352907 0.001544074 0.002950203 0.000065775 0.001812143 0.004177959 0.003879249 0.002443473 0.002016690 -0.000548018 0.000753722 -0.003579074 -0.009825925 0.001679636 -0.001125539 -0.000158166 -0.001273731 0.002149180 -0.000268969 0.000330245 -0.001176073 0.000198918 0.000959286 -0.003164059 -0.009927284 -0.001214123 0.055926114 0.010975007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.64291945731 -1073.64310978108 -0.000190323773 -1073.64310771701 0.000002064077 -1073.64347570770 -0.000367990692 -1073.64347651598 -0.000000808280 -1073.64347438488 0.000002131099 -1073.64347799551 -0.000003610634 -1073.64347807057 -0.000000075053 -1073.64347807168 -0.000000001113 -1073.64347807243 -0.000000000753 -1073.64347807249 -0.000000000059 -1073.64347807254 -0.000000000044 -1073.64347807 12 1.068420699285e+03 -6.535920612600e+03 2.377940932008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809428 -18.804286 -18.761295 -18.758266 -14.066520 -13.993186 -10.061718 -10.056392 -9.983444 -9.957703 -9.951772 -9.923683 -9.911820 -9.910076 -9.907999 -9.907118 -9.901469 -9.900130 -9.894217 -9.892470 -9.892267 -9.892014 -9.891896 -1.030348 -1.011787 -0.947565 -0.939401 -0.874212 -0.837597 -0.778942 -0.739359 -0.705424 -0.697065 -0.682027 -0.654952 -0.643321 -0.636952 -0.619200 -0.591296 -0.576340 -0.556487 -0.543273 -0.528490 -0.524142 -0.504003 -0.484082 -0.461697 -0.456778 -0.442984 -0.432531 -0.430301 -0.428170 -0.417877 -0.411737 -0.408250 -0.398742 -0.394764 -0.388290 -0.387367 -0.382470 -0.378545 -0.373257 -0.366292 -0.361938 -0.349632 -0.345322 -0.342036 -0.339433 -0.333790 -0.329389 -0.326181 -0.324249 -0.319668 -0.315208 -0.306999 -0.298109 -0.296324 -0.291804 -0.284229 -0.265009 -0.259352 -0.257675 -0.253026 -0.248982 -0.242944 -0.239388 -0.233309 -0.162783 -0.053577 0.005340 0.022178 0.046923 0.054998 0.076027 0.078500 0.083680 0.090492 0.092442 0.098172 0.101572 0.106341 0.107953 0.111843 0.113812 0.119903 0.120909 0.123939 0.128258 0.134033 0.135629 0.145047 0.149776 0.151529 0.155014 0.157930 0.159592 0.162409 0.164628 0.172541 0.176325 0.178221 0.181387 0.188597 0.191612 0.193464 0.196187 0.198896 0.203269 0.207096 0.207806 0.210543 0.213281 0.219942 0.223590 0.224798 0.227492 0.239183 0.240203 0.250156 0.253879 0.255899 0.258194 0.267235 0.269632 0.273780 0.292120 0.297660 0.299256 0.304253 0.310140 0.311233 0.317261 0.321825 0.323472 0.330494 0.336591 0.338995 0.342909 0.348263 0.351825 0.362570 0.377166 0.379081 0.383566 0.386243 0.397149 0.400752 0.405315 0.413826 0.417813 0.422402 0.428324 0.444693 0.461381 0.467869 0.472453 0.474257 0.481387 0.482778 0.494321 0.494856 0.507545 0.513368 0.526976 0.534068 0.541543 0.559967 0.572936 0.589637 0.599274 0.642673 0.646501 0.653119 0.664112 0.680597 0.709909 0.725507 0.734487 0.748784 0.761697 0.764252 0.774909 0.788847 0.791653 0.812562 0.832588 0.842620 0.855289 0.861073 0.868193 0.876371 0.885593 0.894421 0.915132 0.918628 0.931797 0.939506 0.947874 0.974291 0.977070 0.983821 0.998511 1.002077 1.008461 1.016281 1.034352 1.043834 1.063411 1.077952 1.088543 1.095007 1.096372 1.108263 1.118377 1.122162 1.124896 1.135045 1.154394 1.158533 1.174080 1.181566 1.191663 1.197230 1.203357 1.211519 1.232669 1.242060 1.249658 1.261471 1.274806 1.325329 1.383154 1.400562 1.420844 1.446926 1.451869 1.459050 1.471187 1.535525 1.631872 1.697070 1.748537 1.792357 22.335666 22.395513 22.443999 22.490752 22.517713 22.544377 22.589409 22.590911 22.603503 22.625570 22.631891 22.640156 22.672498 22.674913 22.690782 22.704567 22.710692 31.472225 31.514495 41.506224 41.522704 41.539116 41.563071 29.115398 29.115388 29.117397 29.116873 22.044465 22.050459 15.958734 15.958403 15.958947 15.956199 15.958221 15.958035 15.958072 15.957828 15.956193 15.955597 15.958182 15.958536 15.957208 15.958831 15.958163 15.957631 15.957509 2.317581 2.467032 2.673605 2.775578 2.258904 1.762133 1.374371 1.478957 1.504825 1.482419 1.501085 1.458956 1.608643 1.421310 1.809421 1.681601 1.407763 1.635365 1.330189 1.553877 1.372296 1.535686 1.452890 1.288055 1.401229 1.254276 1.206107 1.307876 1.075909 1.311680 1.442772 1.410840 1.276004 1.529403 1.528389 1.151968 1.529091 1.378962 1.883327 1.378453 1.357775 1.270303 1.105980 1.330732 1.235304 1.273557 1.537282 1.394989 1.174027 1.640329 1.757056 1.175447 1.399348 1.562357 1.309440 1.233777 1.324180 1.998146 2.094346 1.414906 2.005172 2.139900 2.247829 2.488328 1.678744 2.433127 2.442576 2.316891 2.016402 1.336495 1.416941 1.235996 1.143061 1.451976 1.240425 1.213091 1.149007 2.038883 1.407391 1.246780 1.358329 1.257515 1.177258 1.445823 1.549144 1.235711 1.317818 1.287517 1.285628 1.385546 1.424871 1.416459 1.266098 1.352567 1.172904 1.634590 1.344593 1.228918 1.410434 1.240919 1.310079 1.351291 1.233417 1.221555 1.372648 1.288628 1.426217 1.324459 1.521298 1.299314 1.344820 2.058528 1.443625 1.529885 1.704910 1.469631 1.624988 1.488383 1.737778 1.494264 2.080095 1.731368 1.383377 1.560621 1.571224 1.491394 1.584690 1.584237 1.828746 1.516325 1.594429 2.000873 1.368269 1.764313 1.850519 1.623085 2.007852 1.819737 1.936732 2.102727 2.190562 1.934371 1.810497 2.291716 2.394071 2.028328 1.929139 2.307072 2.234521 2.150816 2.284322 2.125606 2.480821 2.421851 2.332842 2.399078 2.324881 2.509852 2.403006 2.555386 2.466734 2.257775 2.208393 1.994065 2.064028 2.098088 2.153167 2.194323 2.342413 2.252608 2.066161 2.541408 2.295858 2.398442 1.832436 2.399847 2.155209 2.313604 2.265423 2.305844 2.267089 2.402666 2.544756 2.748164 2.765570 2.830800 2.732029 2.975009 2.936626 2.855320 2.852078 2.834336 2.965932 2.984102 3.028805 2.974875 2.776327 2.981015 2.935195 2.892086 2.969676 2.680225 2.844228 3.000885 3.121905 2.987036 2.675376 2.892863 2.595280 2.650659 2.719858 2.741990 2.586116 2.731626 2.748423 2.714669 2.795963 2.771798 2.816365 2.770303 2.979791 2.707516 2.856858 2.735653 2.689293 2.952390 2.907927 3.132825 2.976795 3.071466 3.166931 3.014549 3.331369 3.717360 3.233727 3.305964 5.010244 5.169718 5.177107 5.389924 57.393870 57.396411 57.421314 57.401088 57.418432 57.391881 57.412483 57.398364 57.410786 57.389080 57.402584 57.410780 57.361770 57.374530 57.392540 57.391552 57.388295 80.074705 80.072351 105.849258 105.847487 105.842450 105.840428 1.068420699285D+03 PT23563.600S 2017-11-18T18:22:27.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13237 0.85925 0.94704 0.92100 1.04792 1.23662 1.14879 0.22852 0.41360 0.33565 1.13246 0.85919 0.97925 0.81865 1.24908 1.05857 1.10401 0.36042 0.32497 0.26781 1.13233 0.85931 0.94888 0.88740 1.00613 1.23820 1.20046 0.18026 0.42543 0.36031 1.13243 0.85924 0.96978 0.83907 1.27621 1.06985 1.07209 0.40609 0.35100 0.26561 1.15918 0.83106 0.82150 0.70208 0.95307 1.13107 1.00694 0.12768 0.36135 0.18342 1.15952 0.83081 0.84079 0.75715 0.90317 1.17999 0.89051 0.10179 0.40322 0.03489 1.17430 0.81407 0.71672 0.60597 0.85525 0.87715 0.89177 -0.00613 0.02393 0.09933 1.17431 0.81410 0.71842 0.59560 0.88069 0.86684 0.87374 0.06235 0.01312 0.03535 1.17448 0.81375 0.74753 0.49435 0.89208 0.87195 0.74582 -0.08196 -0.02858 -0.10598 1.17425 0.81406 0.72157 0.66682 0.89502 0.87421 0.91130 0.16519 0.13813 0.25470 1.17426 0.81416 0.71944 0.66539 0.87280 0.89152 0.90723 0.10060 0.14230 0.18955 1.17426 0.81413 0.72330 0.64612 0.88921 0.89326 0.89613 0.12585 0.19435 0.18949 1.17427 0.81418 0.72056 0.65631 0.89931 0.88194 0.88523 0.17016 0.12471 0.15074 1.17426 0.81420 0.72164 0.63138 0.89671 0.88904 0.88454 0.18480 0.12802 0.15296 1.17427 0.81426 0.72291 0.61679 0.89191 0.89026 0.88329 0.15329 0.15310 0.12068 1.17428 0.81423 0.72267 0.62313 0.88656 0.87317 0.90387 0.14876 0.08427 0.16898 1.17431 0.81413 0.72808 0.71914 0.79262 0.94488 0.89915 0.05547 0.22733 0.15343 1.17443 0.81431 0.79906 0.11042 0.82910 0.81935 0.86163 0.12087 0.13262 0.11585 1.17440 0.81433 0.80093 0.10574 0.85440 0.81456 0.84669 0.06617 0.12365 0.08642 1.17449 0.81403 0.75819 0.59776 0.65353 0.93720 0.97920 0.04914 0.12082 0.20167 1.17434 0.81421 0.73418 0.63559 0.79363 0.88982 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-0.000017336 0.000009366 0.000000981 0.000018009 -0.000010405 0.000001515 0.000023082 0.000003660 -0.000001716 0.000010418 0.000027452 -0.000002020 0.000002986 0.000031047 -0.000001975 0.000004579 0.000003497 0.000000946 0.000020176 0.000013318 0.000003171 0.000014362 0.000006048 0.000003394 0.000003334 0.000018495 -0.000007304 -0.000002670 -0.000027317 0.000004552 0.000013743 -0.000014129 -0.000000827 -0.000005061 0.000007314 0.000003450 -0.000017792 -0.000006980 0.000000894 -0.000010267 -0.000005387 -0.000000396 -0.000017203 0.000007142 0.000000250 -0.000023522 -0.000010334 -0.000000344 0.000013042 0.000000543 0.000000356 0.000015007 0.000000320 -0.000000632 0.000009710 0.000014120 296.1928999999998 AuxInfo=1/0/N:22,23,16,15,14,13,11,12,21,20,10,17,8,7,19,18,9,6,5,4,2,3,1/E:(1,2)/CRV:15.3,16.3,20.1,21.1/rA:51OO1OO1NNCCCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s7s9;s8;s9s11;s7;s8;s13;s14s15;s5s9;s1s2s5;s3s4s5;s3;s6s20;s6;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000212345 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H28N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:22,23,16,15,14,13,11,12,21,20,10,17,8,7,19,18,9,6,5,4,2,3,1/E:(1,2)/CRV:15.3,16.3,20.1,21.1/rA:51OO1OO1NNCCCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s7s9;s8;s9s11;s7;s8;s13;s14s15;s5s9;s1s2s5;s3s4s5;s3;s6s20;s6;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1010.inp" -scrdir="/scratch/" chk=000212345-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 000212345 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000768 0.000106 0.070931 0.024208 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.853765e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2015.9155175588 286 664 286 88 88 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 51 51 51 1.00e+00 60 F C17H28N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:22,23,16,15,14,13,11,12,21,20,10,17,8,7,19,18,9,6,5,4,2,3,1/E:(1,2)/CRV:15.3,16.3,20.1,21.1/rA:51OO1OO1NNCCCCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s7s9;s8;s9s11;s7;s8;s13;s14s15;s5s9;s1s2s5;s3s4s5;s3;s6s20;s6;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8216769 0.0846179 0.0832891 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= 18915 NPrTT= 94962 LenC2= 14839 LenP2D= 45697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.41D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 266 266 266 266 267 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1073.06490359114 -1073.21974514667 -0.154841555528 -1073.36561962949 -0.145874482824 -1072.28463316941 1.080986460080 -1073.56299949524 -1.278366325830 -1073.62396343940 -0.060963944158 -1073.64161358372 -0.017650144318 -1073.64264408566 -0.001030501939 -1073.64269582987 -0.000051744209 -1073.64271899388 -0.000023164017 -1073.64326906329 -0.000550069406 -1073.64327024287 -0.000001179579 -1073.64326997083 0.000000272042 -1073.64327033622 -0.000000365395 -1073.64327035824 -0.000000022016 -1073.64327036030 -0.000000002059 -1073.64327036050 -0.000000000200 -1073.64327036052 -0.000000000028 -1073.64327036055 -0.000000000031 -1073.64327036 19 1.068421805038e+03 -6.535922039417e+03 2.377941446460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037171. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 2.32D+02 4.64D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.39D+02 3.02D+00. 153 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 4.90D-01 7.46D-02. 153 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.84D-04 9.17D-04. 77 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.63D-08 1.18D-05. 7 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.59D-12 9.58D-08. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 5.90D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 698 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.344 -7.099 182.423 1.831 3.897 165.800 357.589 -10.955 358.572 5.580 23.676 273.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5364.400S 2017-11-18T18:45:03.000+01:00 -18.80943 -18.80428 -18.76129 -18.75826 -14.06651 -13.99317 -10.06171 -10.05639 -9.98344 -9.95770 -9.95177 -9.92368 -9.91182 -9.91008 -9.90799 -9.90712 -9.90145 -9.90011 -9.89420 -9.89245 -9.89225 -9.89200 -9.89187 -1.03035 -1.01178 -0.94756 -0.93940 -0.87421 -0.83759 -0.77893 -0.73934 -0.70542 -0.69707 -0.68203 -0.65495 -0.64332 -0.63695 -0.61920 -0.59130 -0.57634 -0.55649 -0.54327 -0.52849 -0.52414 -0.50400 -0.48408 -0.46170 -0.45677 -0.44298 -0.43253 -0.43028 -0.42814 -0.41787 -0.41173 -0.40825 -0.39874 -0.39476 -0.38829 -0.38737 -0.38247 -0.37855 -0.37326 -0.36629 -0.36194 -0.34963 -0.34532 -0.34203 -0.33944 -0.33379 -0.32939 -0.32618 -0.32425 -0.31967 -0.31521 -0.30700 -0.29811 -0.29633 -0.29180 -0.28423 -0.26501 -0.25935 -0.25767 -0.25302 -0.24898 -0.24294 -0.23938 -0.23331 -0.16278 -0.05358 0.00534 0.02219 0.04692 0.05500 0.07605 0.07853 0.08370 0.09049 0.09246 0.09817 0.10159 0.10634 0.10796 0.11185 0.11382 0.11991 0.12092 0.12395 0.12826 0.13405 0.13564 0.14506 0.14978 0.15154 0.15502 0.15793 0.15961 0.16242 0.16465 0.17255 0.17633 0.17822 0.18139 0.18860 0.19162 0.19348 0.19619 0.19891 0.20328 0.20711 0.20781 0.21055 0.21329 0.21996 0.22362 0.22480 0.22750 0.23923 0.24023 0.25018 0.25389 0.25591 0.25820 0.26724 0.26965 0.27381 0.29214 0.29768 0.29928 0.30428 0.31016 0.31125 0.31728 0.32183 0.32351 0.33052 0.33659 0.33901 0.34293 0.34828 0.35186 0.36259 0.37720 0.37910 0.38358 0.38630 0.39724 0.40076 0.40533 0.41385 0.41786 0.42241 0.42834 0.44472 0.46142 0.46789 0.47249 0.47426 0.48140 0.48280 0.49433 0.49486 0.50757 0.51337 0.52700 0.53410 0.54158 0.55998 0.57297 0.58967 0.59927 0.64271 0.64653 0.65313 0.66420 0.68062 0.70996 0.72554 0.73453 0.74881 0.76172 0.76426 0.77492 0.78888 0.79169 0.81256 0.83261 0.84266 0.85531 0.86109 0.86820 0.87639 0.88561 0.89444 0.91514 0.91864 0.93180 0.93951 0.94789 0.97430 0.97707 0.98382 0.99850 1.00209 1.00846 1.01628 1.03435 1.04385 1.06343 1.07795 1.08855 1.09502 1.09637 1.10828 1.11838 1.12218 1.12489 1.13506 1.15441 1.15856 1.17411 1.18158 1.19168 1.19723 1.20339 1.21153 1.23265 1.24207 1.24966 1.26149 1.27478 1.32535 1.38318 1.40059 1.42086 1.44691 1.45189 1.45906 1.47121 1.53554 1.63186 1.69708 1.74854 1.79238 22.33567 22.39552 22.44401 22.49075 22.51773 22.54438 22.58942 22.59091 22.60351 22.62557 22.63190 22.64017 22.67251 22.67492 22.69080 22.70458 22.71070 31.47224 31.51450 41.50623 41.52270 41.53912 41.56308 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 O O O O N N 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 -0.279965 -0.180901 -0.246291 -0.278664 -0.255138 -0.096081 -0.058481 -0.042629 0.435590 -0.596422 -0.465843 -0.512108 -0.467527 -0.468377 -0.412824 -0.394694 -0.493095 0.240124 0.320649 -0.282423 -0.355003 -0.616451 -0.616316 0.242640 0.202237 0.221068 0.222846 0.198586 0.238429 0.227645 0.219855 0.198430 0.204968 0.203042 0.201805 0.201019 0.204109 0.192798 0.201079 0.262493 0.261810 0.241303 0.234087 0.212803 0.232794 0.223450 0.191970 0.230732 0.225453 0.230969 0.194450 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C C C C C C C C C -0.279965 -0.180901 -0.246291 -0.278664 -0.255138 -0.096081 0.184159 0.159607 0.435590 -0.152507 -0.028828 -0.064607 -0.064129 -0.063529 -0.007697 -0.000817 0.031207 0.240124 0.320649 0.192968 0.090594 0.029701 0.034557 0.00000 7.16256203e-01 -1.20245193e+00 -1.20554178e-01 2.75343625e+02 -7.09867364e+00 1.82423084e+02 1.83098829e+00 3.89693049e+00 1.65799994e+02 -28.8983 -9.7659 -6.9653 -0.0007 0.0007 0.0009 5.5254 17.6786 21.1548 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.3991 16.5225 20.3743 42.2554 45.8275 66.0699 74.2279 88.2891 121.6371 139.3258 148.7388 186.1171 187.0341 190.7980 216.4888 235.4858 254.5368 266.7228 276.9538 294.9113 323.4255 339.6935 345.5903 351.1781 354.5345 373.5255 399.0840 419.3885 423.7908 442.9354 467.9199 485.2288 509.0665 561.1285 584.4646 615.6878 646.7811 682.8801 698.5826 708.9158 737.8557 748.0570 774.6791 800.2105 813.7628 816.1454 826.5386 837.3856 855.8956 883.6050 900.1904 902.0523 938.6352 955.9615 957.2362 982.1746 983.7199 992.0018 1017.0008 1031.6472 1038.8229 1051.2357 1062.4028 1072.3764 1080.5323 1090.2425 1090.8722 1102.6497 1110.3301 1116.8270 1121.7903 1137.9310 1138.8546 1149.0822 1165.7227 1174.0959 1186.2264 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