Gaussian 09 GINC-KIMIK2068 CBGUSER 000216102 EM64L-G09RevD.01 22-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 336.27989999999977 0 1 AuxInfo=1/0/N:17,25,22,23,21,18,19,20,10,7,8,9,11,12,24,15,16,14,13,6,5,4,3,2,1/E:(3,4)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:49SOOO1NNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s2s8;s2s9;s3;s4s6s13;s13;s1s13;s6;s15;s15;s16;s20;s18;s19;s1s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29860.inp" -scrdir="/scratch/" chk=000216102.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216102 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 16 24 11 12 13 43 14 7 8 9 10 14 17 10 26 27 11 28 29 12 30 31 32 33 34 35 36 37 14 15 16 18 19 20 38 39 40 22 41 23 42 21 44 24 45 25 46 25 47 48 49 1.7474 1.7429 1.4412 1.4426 1.4346 0.9958 1.2235 1.498 1.4993 1.5006 1.4774 1.3931 1.4849 1.5492 1.1074 1.117 1.5376 1.1117 1.1099 1.5364 1.1144 1.1109 1.1188 1.1118 1.1041 1.1041 1.104 1.1044 1.5679 1.5226 1.4907 1.4016 1.4018 1.3603 1.1103 1.1014 1.1006 1.3973 1.0917 1.3974 1.0927 1.4465 1.0847 1.3608 1.0814 1.3985 1.089 1.3986 1.0892 1.0753 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 11 13 7 7 8 10 10 14 5 5 5 10 10 26 5 5 5 11 11 28 5 5 5 12 12 30 6 6 6 7 7 32 2 2 2 8 8 34 2 2 2 9 9 36 3 3 3 14 14 15 4 4 6 13 13 18 1 1 13 6 6 6 38 38 39 15 15 22 15 15 23 16 16 21 20 20 24 18 18 25 19 19 25 1 1 21 22 22 23 1 2 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 24 12 43 8 9 9 14 17 17 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 14 15 16 15 16 16 6 13 13 18 19 19 13 20 20 38 39 40 39 40 40 22 41 41 23 42 42 21 44 44 24 45 45 25 46 46 25 47 47 21 48 48 23 49 49 92.2103 112.3757 112.1137 111.42 111.1212 110.2284 125.6217 115.5754 118.1562 107.048 113.9985 109.7593 110.8316 109.098 106.0515 108.5477 112.8301 108.514 109.6262 109.9474 107.3485 108.6623 108.2074 112.9218 109.8312 109.8178 107.3585 111.6597 109.4571 109.2052 110.1633 110.4743 105.7013 110.5178 102.4343 109.0574 112.2155 111.8241 110.3709 110.6909 108.9923 102.3782 111.8776 112.1677 110.3042 110.2629 112.3997 101.7423 110.0112 110.8139 111.3822 119.0497 120.1495 120.5837 119.8026 120.3261 119.8391 116.5992 110.9781 132.4224 110.2609 110.2103 111.302 107.728 107.8361 109.4051 120.0244 119.9672 119.9977 119.922 120.3128 119.7626 112.6501 124.705 122.624 113.5979 121.2811 125.1207 120.112 119.8314 120.0545 120.201 119.7625 120.0359 110.5558 120.9877 128.4555 119.8847 120.0598 120.0537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 16 16 12 12 12 11 11 11 43 43 43 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 14 17 17 17 10 10 17 17 10 10 10 14 14 14 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 15 15 16 16 3 3 14 14 16 16 3 3 14 14 15 15 13 13 19 19 13 13 18 18 1 1 13 13 15 15 41 41 15 15 42 42 16 16 44 44 20 20 45 45 18 18 46 46 19 19 47 47 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 16 24 24 11 11 11 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 13 20 21 48 8 34 35 9 36 37 14 15 16 10 26 27 10 26 27 11 28 29 11 28 29 12 30 31 12 30 31 7 32 33 7 32 33 4 13 4 13 38 39 40 38 39 40 6 32 33 6 32 33 6 32 33 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 4 6 4 6 4 6 18 19 18 19 18 19 1 20 1 20 1 20 22 41 22 41 23 42 23 42 21 44 21 44 25 46 25 46 25 47 25 47 24 45 24 45 1 48 1 48 23 49 23 49 22 49 22 49 179.3101 -0.8439 0.6487 -179.6931 -58.7336 -178.4637 64.581 58.4821 -64.9699 178.2061 85.6328 -37.5088 -156.7471 -90.0473 32.8873 151.6723 146.6055 -90.4598 28.3252 177.4566 -60.8316 57.9949 -58.6891 63.0226 -178.1509 -177.5553 -58.3432 60.3483 58.4176 177.6297 -63.6788 87.2709 -34.9812 -150.2578 -83.2933 154.4546 39.178 -178.7291 6.6167 -8.3848 176.961 176.5033 -64.6958 56.8748 5.197 123.9979 -114.4315 -148.2513 -26.4055 90.0072 86.8703 -151.2839 -34.8712 -29.5413 92.3045 -151.2828 57.8759 171.528 -63.8202 -65.776 47.8761 172.5279 176.436 -69.9119 54.7399 -57.2831 64.4885 -170.9435 -175.4729 -53.7013 70.8666 66.6817 -171.5467 -46.9788 135.4301 -49.9744 -100.0456 74.5498 23.5651 -161.8395 -23.4367 158.6294 -146.7193 35.3468 90.002 -87.9319 16.8474 -162.9578 134.0697 -45.7355 -103.1106 77.0842 -179.4062 -0.599 -1.4621 177.345 179.2984 -0.1138 1.3652 -178.047 0.8148 -177.5555 -179.3718 2.2579 0.5781 -179.9544 -178.2287 1.2389 -0.3859 179.9173 179.0296 -0.6673 -0.3359 179.8547 178.0734 -1.736 -0.308 -179.9338 179.4928 -0.133 0.4042 179.9269 -179.0622 0.4605 -0.5004 179.9769 179.1957 -0.3271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 294 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 17887 LenP2D= 54798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.56D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00156 0.00304 0.00585 0.00614 0.00685 0.00765 0.00874 0.01103 0.01271 0.01370 0.01527 0.01542 0.01888 0.02033 0.02080 0.02094 0.02108 0.02112 0.02114 0.02119 0.02163 0.02217 0.02255 0.02366 0.02417 0.02558 0.03128 0.03821 0.04359 0.04759 0.05031 0.05215 0.05316 0.05450 0.05500 0.05661 0.05755 0.06271 0.06328 0.06781 0.07242 0.07400 0.08154 0.08478 0.08755 0.08861 0.09089 0.09142 0.09347 0.09596 0.09879 0.10655 0.11535 0.11710 0.11736 0.13211 0.13352 0.14655 0.15259 0.15381 0.15795 0.15861 0.15959 0.15992 0.16003 0.16012 0.16031 0.16111 0.16218 0.16412 0.17402 0.18308 0.19356 0.21168 0.21546 0.21966 0.22005 0.22174 0.22744 0.23600 0.24082 0.24374 0.25027 0.25838 0.26324 0.27551 0.27879 0.28310 0.28748 0.29679 0.29912 0.30325 0.30613 0.31816 0.31927 0.32046 0.32168 0.32325 0.32448 0.32563 0.32575 0.32654 0.32977 0.33169 0.33223 0.33274 0.33372 0.33464 0.33521 0.33689 0.33696 0.34391 0.34547 0.34757 0.34848 0.34917 0.34944 0.34994 0.35756 0.35856 0.36526 0.37017 0.37548 0.38113 0.38285 0.40943 0.41793 0.41853 0.44988 0.45594 0.45736 0.46244 0.47793 0.48994 0.52196 0.53229 0.75607 0.90018 0.93675 2.55317 RFO step: Lambda=-5.72963851D-07. 1 2 3 0.00202122 0.00000430 0.00000000 0.00000170 0.00000031 0.00000031 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 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 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 3.44202 3.39163 2.78154 2.78372 2.74352 2.00688 2.40631 2.83900 2.83724 2.83866 2.79633 2.63873 2.79601 2.93605 2.09077 2.09718 2.90809 2.10229 2.08939 2.90644 2.08623 2.10395 2.07632 2.09326 2.08242 2.09848 2.09723 2.08211 2.98714 2.94530 2.90278 2.67313 2.67799 2.62080 2.07805 2.09137 2.09048 2.67252 2.06578 2.66721 2.06925 2.73100 2.05985 2.61588 2.06608 2.67050 2.07178 2.67429 2.07120 2.05788 2.07135 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2.08772 2.09516 1.95062 2.07879 2.25371 2.08513 2.09947 2.09857 3.07816 0.00642 -0.00122 3.12920 -1.05429 3.13553 1.07202 1.04233 -1.09361 3.13127 -0.67122 -2.72988 1.47421 -2.32411 -0.23998 1.80078 1.76843 -2.43063 -0.38987 3.09287 -1.07668 1.00075 -0.97763 1.13601 -3.06975 -3.09353 -0.98921 1.08153 0.97222 3.07654 -1.13591 1.71068 -0.43903 -2.49344 -1.49593 2.63755 0.58314 3.06646 -0.03717 -0.00867 -3.11230 3.05247 -1.14926 0.94986 -0.14715 1.93431 -2.24976 -1.03534 1.11189 -3.11198 -3.13281 -0.98558 1.07373 1.11654 -3.01941 -0.96010 1.02851 3.07036 -1.09764 -1.09241 0.94944 3.06463 3.10678 -1.13456 0.98063 -1.01000 1.12149 -3.04877 -3.10125 -0.96976 1.14317 1.09997 -3.05172 -0.93880 2.77611 -0.40318 -1.43478 1.66911 0.65216 -2.52713 -0.01323 3.13944 -2.16125 0.99143 2.03776 -1.09275 0.48275 -2.74942 2.67345 -0.55873 -1.56635 1.48466 -3.13388 -0.01225 -0.00325 3.11838 3.13809 -0.01148 0.00754 3.14115 -0.01006 -3.13799 -3.06438 0.09088 -0.00268 3.13330 -3.12373 0.01225 -0.00595 3.13910 -3.13952 0.00553 0.00948 -3.12976 3.13696 -0.00227 -0.00417 -3.13318 3.13506 0.00605 0.00430 3.14076 -3.13165 0.00481 0.00001 -3.13646 3.13813 0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000036 0.009999 0.002021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.892576e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 16 24 11 12 13 43 14 7 8 9 10 14 17 10 26 27 11 28 29 12 30 31 32 33 34 35 36 37 14 15 16 18 19 20 38 39 40 22 41 23 42 21 44 24 45 25 46 25 47 48 49 1.8214 1.7948 1.4719 1.4731 1.4518 1.062 1.2734 1.5023 1.5014 1.5022 1.4798 1.3964 1.4796 1.5537 1.1064 1.1098 1.5389 1.1125 1.1057 1.538 1.104 1.1134 1.0987 1.1077 1.102 1.1105 1.1098 1.1018 1.5807 1.5586 1.5361 1.4146 1.4171 1.3869 1.0997 1.1067 1.1062 1.4142 1.0932 1.4114 1.095 1.4452 1.09 1.3843 1.0933 1.4132 1.0963 1.4152 1.096 1.089 1.0961 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 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 16 11 13 7 7 8 10 10 14 5 5 5 10 10 26 5 5 5 11 11 28 5 5 5 12 12 30 6 6 6 7 7 32 2 2 2 8 8 34 2 2 2 9 9 36 3 3 3 14 14 15 4 4 6 13 13 18 1 1 13 6 6 6 38 38 39 15 15 22 15 15 23 16 16 21 20 20 24 18 18 25 19 19 25 1 1 21 22 22 23 1 2 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 24 12 43 8 9 9 14 17 17 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 9 36 37 36 37 37 14 15 16 15 16 16 6 13 13 18 19 19 13 20 20 38 39 40 39 40 40 22 41 41 23 42 42 21 44 44 24 45 45 25 46 46 25 47 47 21 48 48 23 49 49 90.1819 109.2665 111.8862 112.9959 112.5076 110.1459 127.5956 114.8673 117.445 112.6822 108.9626 109.8313 107.6592 110.4929 107.0178 109.8425 110.3946 108.4183 109.6986 109.7189 108.7422 110.402 108.654 109.6925 109.8941 109.519 108.6495 113.4174 109.5922 107.5471 109.8648 107.8099 108.4583 110.8296 105.7628 109.9691 110.6348 109.9796 109.5837 110.7916 109.9954 105.7294 110.4456 110.4396 109.3298 114.4302 107.6883 107.8497 106.3365 110.1482 110.3454 119.9758 119.2913 120.6955 119.8999 120.5838 119.5133 115.5423 110.5595 133.7323 108.6073 110.3747 110.5435 108.8603 109.7465 108.6867 120.1643 118.5041 121.3216 120.1813 119.6652 120.1521 113.9701 121.608 124.4164 113.5252 123.2312 123.2434 120.3326 119.6549 120.0117 120.3388 119.6096 120.0513 111.7603 119.1018 129.1341 119.4681 120.2872 120.244 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 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 24 24 16 16 12 12 12 11 11 11 43 43 43 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 14 14 14 17 17 17 10 10 17 17 10 10 10 14 14 14 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 15 15 16 16 3 3 14 14 16 16 3 3 14 14 15 15 13 13 19 19 13 13 18 18 1 1 13 13 15 15 41 41 15 15 42 42 16 16 44 44 20 20 45 45 18 18 46 46 19 19 47 1 1 1 1 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 16 24 24 11 11 11 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 13 20 21 48 8 34 35 9 36 37 14 15 16 10 26 27 10 26 27 11 28 29 11 28 29 12 30 31 12 30 31 7 32 33 7 32 33 4 13 4 13 38 39 40 38 39 40 6 32 33 6 32 33 6 32 33 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 4 6 4 6 4 6 18 19 18 19 18 19 1 20 1 20 1 20 22 41 22 41 23 42 23 42 21 44 21 44 25 46 25 46 25 47 25 47 24 45 24 45 1 48 1 48 23 49 23 49 22 49 22 176.3575 0.3885 -0.0876 179.263 -60.4176 179.6368 61.3994 59.7325 -62.6645 179.4034 -38.4134 -156.3918 84.5248 -133.122 -13.6989 103.2302 101.3679 -139.209 -22.2799 177.2387 -61.6651 57.3551 -55.9886 65.1077 -175.8722 -177.2752 -56.6947 61.9448 55.6794 176.2599 -65.1006 97.9593 -25.2168 -142.9282 -85.6498 151.1741 33.4627 175.8187 -1.9437 -0.4914 -178.2539 175.066 -65.6659 54.6101 -8.1559 111.1122 -128.6117 -59.4455 63.5806 -178.4071 -179.6217 -56.5956 61.4166 63.8348 -173.1391 -55.1268 58.9264 175.917 -62.8844 -62.5875 54.4031 175.6018 178.0149 -64.9945 56.2041 -57.8678 64.2665 -174.6737 -177.7035 -55.5691 65.4906 63.0158 -174.8499 -53.7901 159.0392 -23.1831 -82.2162 95.5614 37.3524 -144.87 -0.8399 179.8015 -123.9227 56.7188 116.6373 -62.7213 27.6027 -157.6235 153.1217 -32.1045 -89.7748 84.999 -179.5447 -0.6731 -0.1792 178.6923 179.7952 -0.6411 0.4342 179.9978 -0.5948 -179.7809 -175.5591 5.2548 -0.1636 179.5121 -179.0027 0.673 -0.3484 179.85 -179.9099 0.2884 0.5479 -179.3018 179.7076 -0.1421 -0.2278 -179.4963 179.6219 0.3534 0.251 179.9566 -179.4235 0.2821 0.0046 -179.7011 179.8054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.27989999999977 AuxInfo=1/0/N:17,25,22,23,21,18,19,20,10,7,8,9,11,12,24,15,16,14,13,6,5,4,3,2,1/E:(3,4)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:49SOOO1NNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s2s8;s2s9;s3;s4s6s13;s13;s1s13;s6;s15;s15;s16;s20;s18;s19;s1s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.335587 0.000000 2.606328 5.414057 0.000000 4.362114 8.313582 3.483972 0.000000 5.573898 2.854886 3.160971 5.536504 0.000000 5.065269 6.549722 2.977640 2.256752 3.701389 0.000000 5.426589 4.263160 2.978816 4.412130 1.497963 2.504463 0.000000 7.046119 2.448360 4.598050 6.707258 1.499322 4.637278 2.476347 0.000000 5.351311 2.451042 3.429786 6.200175 1.500609 4.712809 2.472998 2.460825 0.000000 5.413441 5.233931 2.897432 3.641964 2.450445 1.477395 1.549217 3.223955 3.718831 0.000000 7.516637 1.441197 5.277832 7.869112 2.465487 5.908965 3.815698 1.537552 2.874117 4.474712 0.000000 6.008003 1.442581 4.331491 7.456126 2.467323 5.969199 3.813980 2.873378 1.536359 4.836378 2.396034 0.000000 2.758325 6.677472 1.434621 2.425382 4.218037 2.573303 3.708505 5.539501 4.758186 3.058501 6.342017 5.695546 0.000000 3.973064 7.147699 2.464684 1.223505 4.382978 1.393092 3.373891 5.566243 5.125363 2.553598 6.675762 6.325872 1.567947 0.000000 3.668138 6.988727 2.457868 3.317081 4.719597 3.224667 4.461401 5.823049 5.490782 3.445486 6.448960 6.164304 1.522577 2.531916 0.000000 1.747406 7.658307 2.269551 2.777455 5.388144 3.798940 4.901419 6.804028 5.612093 4.470907 7.525394 6.502378 1.490724 2.518296 2.489083 0.000000 6.283462 7.474300 4.371250 2.704084 4.664632 1.484915 3.264057 5.358019 5.670352 2.506351 6.785471 7.029437 3.927660 2.469402 4.581057 4.958050 0.000000 3.931163 6.476302 2.815733 4.669379 4.689734 4.263927 4.874611 5.687084 5.363489 4.040517 5.978608 5.686602 2.530610 3.773568 1.401593 3.322441 5.693253 0.000000 4.766846 8.127674 3.731582 3.323327 5.747631 3.518057 5.298358 6.701384 6.689211 4.009330 7.425946 7.420711 2.537473 2.895261 1.401830 3.311228 4.587274 2.425865 0.000000 2.570193 9.004508 3.601412 2.847678 6.659955 4.536530 6.020022 8.058143 6.905690 5.482473 8.847583 7.845834 2.609342 3.145837 3.341303 1.360317 5.444623 4.308503 3.696198 0.000000 2.560285 9.718277 4.486530 4.169554 7.600653 5.857219 7.072157 9.057246 7.602720 6.729856 9.739664 8.446251 3.804563 4.484502 4.539952 2.336300 6.750047 5.258989 4.999019 1.446486 0.000000 5.176186 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3.701506 6.304843 2.488157 5.357413 3.850002 1.538893 2.873620 4.896624 0.000000 4.257005 1.473081 3.904369 4.918099 2.496552 4.518718 3.851124 2.881618 1.538021 4.704712 2.401549 0.000000 2.844286 5.229983 1.451807 2.467736 3.485250 2.588825 3.891368 4.542170 4.011249 3.111958 4.802160 4.331926 0.000000 4.179396 5.539216 2.550436 1.273363 3.484152 1.396357 3.520079 4.867324 3.681456 2.580826 5.380701 4.379724 1.580727 0.000000 3.607797 6.687704 2.431453 3.162467 4.784052 3.389726 4.900503 5.742679 5.493799 3.777984 6.088411 5.874860 1.558586 2.512739 0.000000 1.821440 5.033757 2.415459 2.869689 4.165518 3.784291 4.966053 5.063960 4.311954 4.475782 4.856475 4.104545 1.536084 2.555579 2.540376 0.000000 6.495439 6.428554 4.407523 2.722642 4.034440 1.479583 3.307513 5.493791 4.012567 2.494035 6.431697 5.264282 3.932440 2.458339 4.626413 4.951243 0.000000 4.139807 7.131062 2.709452 4.479116 5.132268 4.158374 5.134307 5.825997 6.141393 4.054475 6.262622 6.563676 2.574529 3.635397 1.414559 3.604077 5.463135 0.000000 4.422055 7.789951 3.765478 3.132123 5.958669 4.046236 6.005598 7.037441 6.465021 4.753818 7.342421 6.824498 2.585545 3.029826 1.417133 3.141480 4.974029 2.446281 0.000000 2.648635 5.693939 3.757345 2.867723 5.165030 4.486292 5.968306 6.143797 4.957770 5.467374 5.818636 4.600195 2.688554 3.150288 3.479367 1.386867 5.361738 4.712408 3.560869 0.000000 2.641871 5.911309 4.698719 4.285303 6.033901 5.840755 7.047130 6.781199 5.736514 6.721949 6.136484 5.005348 3.887795 4.546624 4.614067 2.374967 6.733137 5.684936 4.699604 1.445184 0.000000 5.269143 8.531732 4.121872 5.465966 6.503919 5.282245 6.375912 7.164759 7.531977 5.182179 7.621910 7.973240 3.879044 4.788319 2.451834 4.785616 6.444697 1.414236 2.823324 5.730649 6.641080 0.000000 5.494173 9.086972 4.878462 4.428028 7.170003 5.190025 7.091430 8.176391 7.794540 5.740768 8.528445 8.186723 3.884305 4.343416 2.451840 4.447599 6.031158 2.823593 1.411426 4.829549 5.822079 2.442828 0.000000 1.794774 5.466477 4.463024 5.118166 5.885016 6.254085 7.041242 6.347292 5.780624 6.865611 5.510560 4.879554 4.037867 5.056317 4.760283 2.561174 7.343840 5.551830 5.143461 2.366804 1.384262 6.537866 6.196765 0.000000 5.862474 9.421315 5.027743 5.451123 7.410223 5.725341 7.257926 8.238293 8.266920 5.929735 8.657072 8.697651 4.397261 5.080641 2.838707 5.135388 6.697385 2.452698 2.452078 5.786433 6.707390 1.413169 1.415176 6.828507 0.000000 6.229954 4.731429 3.623070 5.599014 2.135730 3.457723 1.106387 2.487902 3.340322 2.163557 3.997317 4.566933 4.599192 4.443195 5.434389 5.730712 4.227939 5.388548 6.630975 6.845489 7.873721 6.547650 7.597769 7.726116 7.567788 0.000000 6.497478 4.601891 4.124203 4.868491 2.149388 2.842895 1.109782 3.120664 2.521099 2.202924 4.420965 4.032898 4.664316 3.974680 5.730666 5.651195 3.106745 6.096938 6.705004 6.485629 7.581241 7.313768 7.822799 7.700955 8.097528 1.781689 0.000000 6.028851 2.757393 4.384141 6.660330 2.157770 5.062244 2.785953 1.112486 2.762095 4.245197 2.181731 3.314347 5.519671 5.639380 6.733722 6.066326 5.855083 6.819665 8.001041 7.071422 7.712589 8.136458 9.145091 7.325749 9.211345 2.606741 3.065117 0.000000 5.078650 3.430586 3.228123 6.292036 2.127361 4.708691 2.718446 1.105658 3.412948 3.710780 2.176891 3.865610 4.597653 5.115495 5.557896 5.289755 5.842433 5.375464 6.929061 6.512137 7.179389 6.627429 7.935681 6.647982 7.812219 2.342769 3.552475 1.802928 0.000000 4.956837 3.430470 3.604667 3.460178 2.129816 2.725578 2.707909 3.413430 1.103988 3.224560 3.857114 2.177124 3.659069 2.962958 5.114615 3.990802 3.151379 5.955496 5.900200 4.454432 5.398371 7.300824 7.252331 5.697890 7.871165 3.745035 2.605119 3.771497 4.235123 0.000000 5.963059 2.757781 4.552762 5.237629 2.150158 4.068652 2.769655 2.752225 1.113363 3.985910 3.306899 2.179303 5.066226 4.595379 6.508712 5.420996 4.408392 7.100540 7.473787 6.015126 6.765737 8.473786 8.784945 6.817368 9.234768 3.456397 2.405055 2.584050 3.762748 1.801240 0.000000 5.019797 5.594359 2.170799 3.976259 2.827810 2.118321 2.186631 3.770212 3.991907 1.098743 4.831572 5.012215 2.719911 2.741130 3.116602 4.176988 3.378027 3.107730 4.260861 5.332782 6.530592 4.241700 5.141828 6.527681 5.140407 2.469703 3.105394 4.474030 3.487741 3.892792 4.664690 0.000000 6.573991 6.375920 3.800989 4.346699 3.473629 2.098818 2.166509 4.546436 4.319881 1.107705 5.844195 5.680877 4.059101 3.362992 4.468490 5.479528 2.546681 4.624169 5.297717 6.413509 7.721761 5.551760 6.118510 7.924615 6.235921 2.474735 2.478358 4.889964 4.450004 4.044400 4.660661 1.790234 0.000000 5.070587 2.064502 4.618010 7.399707 3.449895 6.390741 4.677413 2.185809 3.861218 5.804232 1.101968 3.332188 5.801660 6.454701 7.004552 5.828494 7.458854 7.039023 8.296361 6.796365 6.990571 8.346773 9.428448 6.226542 9.457310 4.620606 5.222077 2.490647 2.555530 4.894727 4.103267 5.684372 6.689964 0.000000 3.299342 2.125120 3.078385 5.915354 2.763160 5.226885 4.147398 2.183835 3.275075 4.878217 1.110466 2.663857 4.150796 5.003542 5.353936 4.061583 6.450461 5.514291 6.599048 5.085138 5.328905 6.851075 7.748647 4.584568 7.864097 4.368111 4.885246 3.102448 2.492888 4.060464 3.984346 4.622065 5.905133 1.807705 0.000000 3.212656 2.125954 3.345030 4.388728 2.791342 4.365416 4.168805 3.304234 2.188535 4.703569 2.674866 1.109806 3.604013 3.902127 5.122875 3.115997 5.280252 5.878780 6.021596 3.601203 3.943403 7.264969 7.379135 3.785167 7.926390 4.923854 4.548195 4.008361 4.092210 2.496913 3.104132 4.836259 5.761602 3.657565 2.453961 0.000000 4.979689 2.064933 4.898431 5.300192 3.453685 5.157159 4.669881 3.860998 2.182445 5.519269 3.331463 1.101807 5.131986 4.991731 6.688926 4.743823 5.669931 7.498104 7.505182 4.953098 5.235462 8.895538 8.899166 5.262006 9.525540 5.441680 4.640286 4.098230 4.896948 2.556811 2.480552 5.942855 6.436568 4.116925 3.653703 1.804203 0.000000 6.494729 6.706723 4.825437 2.205215 4.639998 2.106353 4.186669 6.137151 4.348770 3.419420 6.880244 5.397851 4.066977 2.487130 4.775199 4.818370 1.099657 5.824572 4.874148 4.941222 6.295650 6.775926 5.975022 7.086026 6.845711 5.184492 3.975725 6.547210 6.579799 3.326254 4.808506 4.190598 3.605330 7.948973 6.828324 5.314176 5.650222 0.000000 7.251375 7.404969 4.999493 3.384545 4.832384 2.134049 3.864014 6.228505 5.005616 2.813693 7.283899 6.304549 4.522607 3.135369 4.892632 5.690826 1.106707 5.585142 5.122012 6.139246 7.555148 6.377191 5.970854 8.170512 6.552892 4.601877 3.690067 6.567281 6.433433 4.216257 5.350317 3.599701 2.448992 8.278971 7.284637 6.303610 6.755077 1.794676 0.000000 6.973106 6.112927 4.849612 3.571736 3.831589 2.135807 3.030185 5.214039 3.637195 2.732213 6.225825 5.019648 4.620233 3.243105 5.500756 5.564979 1.106237 6.262586 5.983616 5.995635 7.284971 7.321841 7.079980 7.833371 7.689342 3.934913 2.476951 5.375019 5.677673 2.868603 3.764735 3.783433 2.719230 7.202285 6.433548 5.267130 5.339766 1.804163 1.798071 0.000000 4.016127 6.523929 2.268633 4.936803 4.558504 4.215843 4.617310 5.033684 5.733343 3.782567 5.504983 6.149014 2.741161 3.898389 2.161452 3.799582 5.615963 1.093162 3.428178 5.078895 5.971464 2.191439 3.916464 5.642876 3.450638 4.710854 5.664185 6.022693 4.459839 5.737230 6.643045 2.728052 4.414356 6.193949 4.795309 5.554715 7.160436 6.116938 5.809459 6.261368 0.000000 4.545464 7.762889 4.167803 2.511963 6.094535 4.021925 6.209581 7.286729 6.346398 5.022078 7.520950 6.652578 2.779652 2.851052 2.177915 3.016988 4.743452 3.437616 1.094998 3.025064 4.223836 3.918321 2.178016 4.942903 3.444347 6.975960 6.775978 8.212013 7.339670 5.649306 7.344430 4.742813 5.591728 8.531060 6.820005 5.842292 7.194368 4.408958 4.990862 5.759049 4.328207 0.000000 3.313032 3.585429 1.061993 3.795970 1.561638 2.743696 2.383005 2.451028 2.546890 2.481004 2.939676 3.031690 2.094048 2.660280 3.353484 2.865233 4.104381 3.717522 4.601548 4.069046 4.981903 5.123330 5.793459 4.780634 6.015686 2.962218 3.291746 3.442456 2.593801 2.753894 3.510161 2.248497 3.573867 3.936598 2.575059 2.704450 4.054389 4.581256 4.830979 4.318295 3.214148 4.846124 0.000000 3.699355 6.290851 4.290376 2.257554 5.513281 4.289598 6.121481 6.668656 5.185641 5.488200 6.511479 5.040115 3.026920 2.963500 3.704532 2.167061 4.905499 5.071071 3.485129 1.090024 2.248872 6.007223 4.746248 3.396175 5.879953 7.079186 6.506887 7.524187 7.083059 4.473407 6.176583 5.500220 6.324435 7.542771 5.888097 4.172266 5.277012 4.306086 5.640032 5.602400 5.566055 2.674007 4.544493 0.000000 3.698658 6.657836 5.756905 4.871656 6.957303 6.646487 7.963354 7.731414 6.502848 7.638135 7.037860 5.712536 4.870105 5.345651 5.537521 3.400073 7.388855 6.663436 5.427541 2.239576 1.093321 7.542587 6.479389 2.184231 7.468989 8.837543 8.413789 8.614671 8.194283 6.096406 7.475539 7.516391 8.608724 7.873366 6.282572 4.713385 5.760998 6.820979 8.215769 7.931975 7.017038 4.807771 5.995540 2.660475 0.000000 5.929349 9.038095 4.726230 6.478130 7.013916 6.057053 6.835184 7.501258 8.171831 5.728407 7.994924 8.624978 4.749914 5.706017 3.442268 5.674892 7.237862 2.176306 3.919625 6.701326 7.540741 1.096341 3.438315 7.297769 2.179192 6.836122 7.816760 8.443092 6.824382 8.046531 9.069177 4.714611 6.018487 8.612718 7.242361 7.962949 9.601912 7.671112 7.115291 8.053089 2.525043 5.014620 5.698423 7.045640 8.470316 0.000000 6.284906 9.955080 5.869721 4.865706 8.086138 5.910730 7.989542 9.158378 8.597884 6.605755 9.485792 8.973921 4.757414 5.031052 3.442059 5.163855 6.569512 3.919611 2.173036 5.290910 6.223790 3.437989 1.096033 6.750803 2.181168 8.551530 8.646891 10.113630 8.970263 7.966819 9.580265 6.101655 6.924062 10.411834 8.705591 8.148257 9.608015 6.374186 6.453034 7.655131 5.012420 2.502987 6.744187 5.051884 6.727522 4.347123 0.000000 2.511628 5.850833 5.335201 6.199844 6.660246 7.289874 7.902263 6.938998 6.539188 7.828844 5.918551 5.470069 5.058157 6.125022 5.729885 3.621977 8.392835 6.397806 6.121524 3.423719 2.237157 7.323825 7.086027 1.088984 7.640857 8.528983 8.571699 7.891530 7.229008 6.564102 7.527150 7.458397 8.903720 6.485570 4.987154 4.429847 5.787407 8.142888 9.236290 8.838818 6.422411 5.958212 5.623337 4.412856 2.671831 8.005038 7.618517 0.000000 6.849500 10.491724 6.088532 6.453128 8.461479 6.732230 8.250481 9.255300 9.348543 6.895858 9.689300 9.790052 5.493365 6.136738 3.934817 6.194396 7.631329 3.446727 3.445416 6.785390 7.644530 2.181955 2.183301 7.757587 1.096112 8.503502 9.084934 10.218849 8.774288 8.949649 10.304090 6.099123 7.107870 10.456731 8.886230 9.014608 10.621082 7.776837 7.389728 8.637230 4.360646 4.350179 7.080636 6.850655 8.353564 2.514348 2.516137 8.517126 0.000000 0.2741114 0.1786778 0.1455583 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 18261 LenP2D= 56395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.33D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 298 299 299 299 299 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1469.60138320558 -1469.53516543162 0.066217773961 -1469.91181933752 -0.376653905900 -1469.96314897711 -0.051329639591 -1470.09240309100 -0.129254113897 -1470.09820357436 -0.005800483359 -1470.09935547943 -0.001151905068 -1470.09957365297 -0.000218173535 -1470.09959979463 -0.000026141663 -1470.09950241260 0.000097382025 -1470.09950732324 -0.000004910637 -1470.09950408787 0.000003235375 -1470.09950888091 -0.000004793039 -1470.09950904223 -0.000000161324 -1470.09950904729 -0.000000005061 -1470.09950904763 -0.000000000341 -1470.09950904775 -0.000000000117 -1470.09950904777 -0.000000000026 -1470.09950905 18 1.464847737629e+03 -8.379029881509e+03 2.977463624477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18647505e+00 -6.60112067e-01 1.00865618e+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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027673387 0.000407691 -0.034440688 0.017184653 0.004257057 -0.007702037 0.030179712 -0.001312259 -0.011489844 -0.055573108 0.029337441 0.022851824 0.004432063 0.018567032 0.000308155 0.010297291 -0.000072637 0.003343030 -0.005824577 -0.005344555 -0.007735087 -0.005996179 -0.012275140 0.000545325 -0.009159685 -0.004275388 -0.006574572 -0.008813594 -0.002724279 0.003219917 0.009087141 -0.000436673 0.006304273 0.000489628 0.009387724 -0.006536230 0.003738589 0.005288227 0.010064525 0.036271563 -0.023704519 -0.007221232 -0.000466608 0.003970676 0.001108596 -0.000991714 -0.000821342 0.010035584 -0.009376596 -0.000320755 0.000589955 0.005346416 0.002276002 -0.007352765 -0.004470288 0.003795078 0.007370403 -0.025406926 0.004202609 0.002656101 -0.012504294 -0.003299219 0.025317296 0.003493355 -0.006112255 -0.006205626 -0.005149858 -0.002198039 0.007418592 -0.004981351 0.002523086 -0.009950287 -0.000290224 -0.011327251 0.001155065 0.005613554 -0.000131152 0.000653440 0.004215985 -0.008763354 0.001349999 -0.000400516 0.003856566 -0.001593398 0.000466936 0.000413913 -0.001867395 0.004354048 -0.001525621 0.001886663 0.003320148 0.000687761 0.002108119 0.003896499 0.007554453 0.005944578 -0.004154552 0.001492803 -0.000759769 -0.002648286 -0.003841708 0.006052379 -0.003539807 -0.004258479 0.003837072 -0.006560495 -0.001357313 -0.000749769 -0.007664946 0.000848881 -0.000940126 0.004410428 -0.004225447 -0.004920718 0.002589226 -0.002110927 0.001514159 0.003772805 0.001554061 -0.001109934 0.000917587 0.000713418 -0.002431994 -0.000137789 0.001834596 0.001177882 0.001675409 0.002798445 -0.001595611 0.000543994 -0.001139037 0.003283802 -0.007926321 0.002651185 -0.001488781 0.001828426 -0.002978005 -0.003078580 -0.002053484 -0.001671822 0.003568456 -0.001474113 0.002569752 -0.008576363 -0.000233532 -0.004761282 0.000655617 0.055573108 0.009888364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1470.13778965969 -1470.13791562448 -0.000125964791 -1470.13791545847 0.000000166013 -1470.13797439838 -0.000058939911 -1470.13797695660 -0.000002558219 -1470.13797461170 0.000002344894 -1470.13798035292 -0.000005741214 -1470.13798052914 -0.000000176226 -1470.13798053064 -0.000000001494 -1470.13798053163 -0.000000000991 -1470.13798053165 -0.000000000020 -1470.13798053167 -0.000000000020 -1470.13798053 12 1.463761362866e+03 -8.513081021478e+03 3.045455536903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 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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 0.260159 -0.239981 -0.511725 -0.306717 -0.240780 -0.142286 -0.311719 -0.347572 -0.351879 -0.450177 -0.327619 -0.334872 0.016259 0.210992 0.393042 -0.179406 -0.644562 -0.399072 -0.354303 -0.282065 -0.150945 -0.224734 -0.240101 -0.526697 -0.245931 0.223767 0.216379 0.218929 0.227600 0.247555 0.217271 0.304576 0.215784 0.221622 0.225170 0.236321 0.223589 0.287733 0.235959 0.213995 0.281057 0.259683 0.410468 0.302469 0.238647 0.220551 0.222792 0.256614 0.224159 0.00000 1.92329141e+00 3.34706108e-01 1.07968088e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8885 0.8507 2.7443 5.6703 -140.1658 -153.6703 -153.9971 -2.0844 10.1251 2.6395 9.1119 -4.3925 -4.7194 -2.0844 10.1251 2.6395 -62.7306 56.1869 65.3512 -35.2128 11.0666 43.1941 -48.4100 12.2948 45.9655 45.8920 -4309.6348 -2883.7235 -3554.6545 -927.6316 210.4166 -801.4214 407.2919 407.9817 625.3053 -1281.4654 -1329.7814 -1173.9835 172.5063 86.4448 -342.4981 0 -1470.1379805 4.469E-9 5.518E-5 6.7744898,-3.2657259,-3.5087639,-1.5496836,7.527774,1.9623762 C01 [X(C19H24N2O3S1)] 1.9232914 0.3347061 1.0796809 @ 0.000006613 0.000006410 -0.000098476 0.000022299 -0.000057716 0.000020489 0.000006582 0.000076006 -0.000037333 0.000020489 -0.000052001 -0.000057518 -0.000047006 -0.000033743 -0.000136659 -0.000055254 -0.000013131 -0.000096624 0.000092106 -0.000082755 -0.000041647 -0.000000024 0.000057574 0.000044866 0.000019581 -0.000007229 0.000009059 -0.000027908 0.000043837 0.000082608 -0.000025005 0.000010329 0.000051763 -0.000041844 0.000051324 0.000033489 -0.000099856 -0.000247887 -0.000237926 0.000004873 0.000115133 0.000222772 0.000054533 0.000135890 0.000041018 -0.000047782 0.000044036 0.000230958 -0.000025514 0.000009626 0.000013939 0.000022412 0.000011285 -0.000016882 -0.000041335 -0.000027253 -0.000014759 0.000164054 -0.000066629 0.000005331 -0.000028574 0.000061280 -0.000000976 -0.000020212 -0.000025372 0.000006386 -0.000002404 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336.27989999999977 AuxInfo=1/0/N:17,25,22,23,21,18,19,20,10,7,8,9,11,12,24,15,16,14,13,6,5,4,3,2,1/E:(3,4)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:49SOOO1NNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s2s8;s2s9;s3;s4s6s13;s13;s1s13;s6;s15;s15;s16;s20;s18;s19;s1s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000216102 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H24N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.27989999999977 0 1 AuxInfo=1/0/N:17,25,22,23,21,18,19,20,10,7,8,9,11,12,24,15,16,14,13,6,5,4,3,2,1/E:(3,4)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:49SOOO1NNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s2s8;s2s9;s3;s4s6s13;s13;s1s13;s6;s15;s15;s16;s20;s18;s19;s1s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32245.inp" -scrdir="/scratch/" chk=000216102-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216102 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000536 0.000118 0.061607 0.021063 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.196873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2533.7260941456 306 708 306 96 96 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 49 49 49 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 0 0 0 0 0 0 0 336.27989999999977 AuxInfo=1/0/N:17,25,22,23,21,18,19,20,10,7,8,9,11,12,24,15,16,14,13,6,5,4,3,2,1/E:(3,4)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:49SOOO1NNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s2s8;s2s9;s3;s4s6s13;s13;s1s13;s6;s15;s15;s16;s20;s18;s19;s1s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.698244 0.000000 2.870306 4.450684 0.000000 4.670567 6.234460 3.685855 0.000000 4.591296 2.914843 2.601576 4.521844 0.000000 5.199469 5.577070 2.940425 2.312582 3.042369 0.000000 5.683744 4.328448 3.153063 4.608090 1.502334 2.535954 0.000000 4.966277 2.479050 3.345381 5.933999 1.501401 4.482222 2.504713 0.000000 4.889600 2.478696 3.558017 4.373072 1.502154 3.391548 2.498251 2.462560 0.000000 5.509232 5.425061 2.770014 3.713119 2.543849 1.479752 1.553693 3.728160 3.453795 0.000000 4.326992 1.471929 3.701506 6.304843 2.488156 5.357413 3.850002 1.538893 2.873619 4.896623 0.000000 4.257005 1.473080 3.904370 4.918100 2.496552 4.518718 3.851125 2.881619 1.538021 4.704712 2.401549 0.000000 2.844287 5.229984 1.451808 2.467736 3.485251 2.588826 3.891369 4.542171 4.011249 3.111958 4.802160 4.331927 0.000000 4.179397 5.539216 2.550436 1.273364 3.484152 1.396357 3.520079 4.867324 3.681456 2.580826 5.380701 4.379724 1.580728 0.000000 3.607797 6.687704 2.431453 3.162468 4.784053 3.389726 4.900503 5.742679 5.493799 3.777984 6.088411 5.874860 1.558586 2.512739 0.000000 1.821439 5.033756 2.415459 2.869689 4.165518 3.784291 4.966053 5.063960 4.311954 4.475781 4.856474 4.104546 1.536084 2.555580 2.540376 0.000000 6.495439 6.428553 4.407523 2.722642 4.034440 1.479583 3.307513 5.493791 4.012567 2.494036 6.431696 5.264282 3.932441 2.458339 4.626414 4.951243 0.000000 4.139807 7.131062 2.709452 4.479116 5.132269 4.158374 5.134308 5.825997 6.141393 4.054474 6.262622 6.563676 2.574529 3.635397 1.414558 3.604077 5.463135 0.000000 4.422055 7.789951 3.765478 3.132123 5.958670 4.046236 6.005598 7.037442 6.465021 4.753818 7.342421 6.824499 2.585545 3.029826 1.417133 3.141480 4.974029 2.446282 0.000000 2.648635 5.693939 3.757346 2.867723 5.165030 4.486291 5.968306 6.143797 4.957769 5.467373 5.818636 4.600195 2.688553 3.150288 3.479367 1.386867 5.361738 4.712408 3.560868 0.000000 2.641871 5.911309 4.698719 4.285303 6.033901 5.840754 7.047130 6.781199 5.736513 6.721948 6.136483 5.005348 3.887795 4.546623 4.614067 2.374967 6.733137 5.684936 4.699604 1.445184 0.000000 5.269143 8.531732 4.121872 5.465967 6.503920 5.282246 6.375913 7.164759 7.531977 5.182179 7.621910 7.973241 3.879044 4.788319 2.451834 4.785616 6.444698 1.414236 2.823325 5.730649 6.641080 0.000000 5.494174 9.086971 4.878462 4.428028 7.170003 5.190025 7.091430 8.176391 7.794540 5.740767 8.528445 8.186723 3.884305 4.343415 2.451840 4.447599 6.031158 2.823593 1.411426 4.829549 5.822079 2.442828 0.000000 1.794774 5.466476 4.463024 5.118166 5.885016 6.254085 7.041242 6.347293 5.780624 6.865611 5.510559 4.879554 4.037867 5.056317 4.760283 2.561174 7.343840 5.551831 5.143461 2.366805 1.384263 6.537867 6.196765 0.000000 5.862474 9.421314 5.027742 5.451123 7.410223 5.725341 7.257926 8.238293 8.266919 5.929734 8.657071 8.697651 4.397260 5.080640 2.838707 5.135388 6.697385 2.452697 2.452078 5.786432 6.707390 1.413169 1.415175 6.828506 0.000000 6.229953 4.731429 3.623069 5.599014 2.135729 3.457723 1.106387 2.487902 3.340322 2.163557 3.997317 4.566933 4.599192 4.443195 5.434389 5.730711 4.227939 5.388548 6.630974 6.845488 7.873720 6.547650 7.597768 7.726116 7.567787 0.000000 6.497478 4.601891 4.124202 4.868491 2.149388 2.842895 1.109782 3.120665 2.521099 2.202924 4.420965 4.032898 4.664316 3.974680 5.730666 5.651195 3.106744 6.096938 6.705004 6.485629 7.581240 7.313768 7.822799 7.700955 8.097528 1.781690 0.000000 6.028851 2.757393 4.384141 6.660331 2.157769 5.062245 2.785953 1.112486 2.762095 4.245197 2.181731 3.314347 5.519672 5.639380 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3.770213 3.991908 1.098743 4.831571 5.012215 2.719911 2.741130 3.116601 4.176987 3.378027 3.107729 4.260861 5.332781 6.530592 4.241700 5.141827 6.527680 5.140406 2.469704 3.105394 4.474030 3.487741 3.892793 4.664690 0.000000 6.573991 6.375919 3.800989 4.346700 3.473629 2.098819 2.166508 4.546436 4.319882 1.107706 5.844195 5.680878 4.059102 3.362993 4.468490 5.479528 2.546681 4.624169 5.297718 6.413509 7.721761 5.551761 6.118510 7.924616 6.235920 2.474734 2.478358 4.889964 4.450005 4.044400 4.660660 1.790235 0.000000 5.070587 2.064502 4.618010 7.399708 3.449895 6.390741 4.677414 2.185809 3.861217 5.804232 1.101968 3.332188 5.801660 6.454701 7.004552 5.828494 7.458854 7.039023 8.296361 6.796365 6.990571 8.346773 9.428448 6.226542 9.457310 4.620605 5.222077 2.490647 2.555530 4.894727 4.103267 5.684371 6.689964 0.000000 3.299342 2.125120 3.078385 5.915355 2.763160 5.226885 4.147399 2.183835 3.275075 4.878216 1.110466 2.663858 4.150797 5.003543 5.353936 4.061583 6.450461 5.514292 6.599048 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5.975022 7.086026 6.845711 5.184492 3.975725 6.547209 6.579799 3.326253 4.808505 4.190598 3.605331 7.948973 6.828324 5.314176 5.650222 0.000000 7.251376 7.404969 4.999493 3.384545 4.832384 2.134049 3.864014 6.228506 5.005616 2.813693 7.283898 6.304549 4.522608 3.135369 4.892633 5.690826 1.106707 5.585143 5.122013 6.139245 7.555148 6.377192 5.970854 8.170512 6.552892 4.601877 3.690066 6.567281 6.433433 4.216257 5.350317 3.599702 2.448993 8.278971 7.284637 6.303611 6.755077 1.794677 0.000000 6.973106 6.112927 4.849612 3.571736 3.831589 2.135806 3.030184 5.214039 3.637196 2.732212 6.225824 5.019649 4.620233 3.243105 5.500756 5.564979 1.106236 6.262585 5.983616 5.995634 7.284971 7.321841 7.079980 7.833371 7.689341 3.934912 2.476951 5.375019 5.677673 2.868603 3.764734 3.783433 2.719230 7.202285 6.433548 5.267130 5.339766 1.804163 1.798071 0.000000 4.016128 6.523928 2.268633 4.936803 4.558504 4.215843 4.617311 5.033684 5.733343 3.782566 5.504983 6.149014 2.741160 3.898388 2.161452 3.799582 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6.290851 4.290377 2.257554 5.513281 4.289598 6.121482 6.668657 5.185641 5.488199 6.511479 5.040115 3.026920 2.963500 3.704533 2.167062 4.905499 5.071072 3.485129 1.090024 2.248872 6.007223 4.746248 3.396175 5.879952 7.079185 6.506887 7.524187 7.083060 4.473408 6.176583 5.500219 6.324436 7.542771 5.888098 4.172267 5.277012 4.306086 5.640032 5.602400 5.566055 2.674006 4.544492 0.000000 3.698658 6.657836 5.756906 4.871656 6.957303 6.646487 7.963354 7.731414 6.502848 7.638135 7.037860 5.712537 4.870105 5.345651 5.537522 3.400073 7.388855 6.663437 5.427541 2.239577 1.093321 7.542587 6.479389 2.184231 7.468988 8.837543 8.413789 8.614671 8.194283 6.096406 7.475539 7.516391 8.608724 7.873366 6.282572 4.713385 5.760998 6.820979 8.215769 7.931975 7.017038 4.807772 5.995539 2.660476 0.000000 5.929349 9.038095 4.726230 6.478131 7.013917 6.057054 6.835184 7.501259 8.171832 5.728407 7.994924 8.624979 4.749914 5.706017 3.442268 5.674892 7.237862 2.176306 3.919626 6.701326 7.540742 1.096341 3.438316 7.297769 2.179192 6.836122 7.816760 8.443092 6.824382 8.046531 9.069177 4.714611 6.018487 8.612718 7.242361 7.962950 9.601912 7.671113 7.115292 8.053089 2.525044 5.014621 5.698423 7.045641 8.470317 0.000000 6.284906 9.955079 5.869720 4.865705 8.086139 5.910730 7.989542 9.158378 8.597884 6.605754 9.485791 8.973922 4.757413 5.031052 3.442058 5.163855 6.569512 3.919611 2.173036 5.290909 6.223790 3.437989 1.096033 6.750803 2.181168 8.551530 8.646891 10.113630 8.970262 7.966819 9.580264 6.101655 6.924062 10.411834 8.705591 8.148257 9.608015 6.374186 6.453035 7.655130 5.012420 2.502987 6.744186 5.051883 6.727521 4.347124 0.000000 2.511627 5.850833 5.335201 6.199844 6.660246 7.289873 7.902263 6.938998 6.539187 7.828843 5.918550 5.470069 5.058157 6.125022 5.729885 3.621977 8.392835 6.397806 6.121523 3.423720 2.237158 7.323825 7.086026 1.088984 7.640856 8.528982 8.571698 7.891530 7.229007 6.564103 7.527150 7.458396 8.903719 6.485570 4.987153 4.429846 5.787406 8.142888 9.236290 8.838817 6.422411 5.958212 5.623336 4.412856 2.671831 8.005038 7.618516 0.000000 6.849501 10.491724 6.088532 6.453128 8.461480 6.732231 8.250482 9.255301 9.348543 6.895858 9.689300 9.790053 5.493364 6.136738 3.934817 6.194396 7.631330 3.446727 3.445416 6.785390 7.644530 2.181955 2.183301 7.757587 1.096112 8.503502 9.084935 10.218849 8.774288 8.949650 10.304090 6.099123 7.107870 10.456732 8.886231 9.014608 10.621082 7.776837 7.389729 8.637230 4.360647 4.350180 7.080636 6.850655 8.353564 2.514348 2.516137 8.517125 0.000000 C19H24N2O3S 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 0 336.27989999999977 AuxInfo=1/0/N:17,25,22,23,21,18,19,20,10,7,8,9,11,12,24,15,16,14,13,6,5,4,3,2,1/E:(3,4)(6,7)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,22.1/rA:49SOOO1NNCCCCCCCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s7;s2s8;s2s9;s3;s4s6s13;s13;s1s13;s6;s15;s15;s16;s20;s18;s19;s1s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s19;s3;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2741114 0.1786778 0.1455584 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= 20503 NPrTT= 102974 LenC2= 18261 LenP2D= 56395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.33D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 299 299 299 299 299 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1469.65138470113 -1469.52990516627 0.121479534858 -1469.93580936030 -0.405904194024 -1470.00388440632 -0.068075046022 -1470.12869132393 -0.124806917606 -1470.13639424041 -0.007702916481 -1470.13765279094 -0.001258550532 -1470.13791527569 -0.000262484749 -1470.13795279669 -0.000037521000 -1470.13804361066 -0.000090813971 -1470.13804713262 -0.000003521957 -1470.13804434823 0.000002784382 -1470.13804997129 -0.000005623054 -1470.13805028698 -0.000000315693 -1470.13805029705 -0.000000010070 -1470.13805029760 -0.000000000543 -1470.13805029776 -0.000000000161 -1470.13805029787 -0.000000000119 -1470.13805030 18 1.463761026811e+03 -8.513079993742e+03 3.045454822488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.98D+02 7.04D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.22D+02 1.81D+00. 147 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 5.19D-01 7.10D-02. 147 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.29D-04 1.06D-03. 100 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 3.99D-08 2.02D-05. 7 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 4.24D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.30D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 698 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.228 4.561 234.231 -5.054 14.409 224.581 395.727 4.743 399.423 -39.521 46.320 492.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12565.900S 2017-11-23T04:15:44.000+01:00 -88.09964 -18.76772 -18.73392 -18.73069 -14.04308 -14.03934 -10.00307 -9.98057 -9.95189 -9.94955 -9.94761 -9.94635 -9.94506 -9.94240 -9.92974 -9.92199 -9.91178 -9.90770 -9.89584 -9.89548 -9.89510 -9.89468 -9.89081 -9.89012 -9.88851 -7.70076 -5.72260 -5.71780 -5.71264 -0.95253 -0.94276 -0.91068 -0.87097 -0.85371 -0.78567 -0.76489 -0.71502 -0.71108 -0.69731 -0.66155 -0.65474 -0.65253 -0.64859 -0.63983 -0.60331 -0.59960 -0.57864 -0.53845 -0.52703 -0.52133 -0.50976 -0.49200 -0.48114 -0.47432 -0.46432 -0.44884 -0.44689 -0.44307 -0.43465 -0.42880 -0.42472 -0.41652 -0.40642 -0.39449 -0.39030 -0.38316 -0.37855 -0.37488 -0.37169 -0.36326 -0.36101 -0.36016 -0.35359 -0.34853 -0.34177 -0.33834 -0.33027 -0.32836 -0.32060 -0.31922 -0.31548 -0.30684 -0.29814 -0.29167 -0.28734 -0.28033 -0.26723 -0.22663 -0.22074 -0.22034 -0.21468 -0.20878 -0.20804 -0.20658 -0.19309 -0.18450 -0.04067 -0.03945 -0.02582 -0.01070 0.01944 0.03039 0.03982 0.04885 0.06107 0.06690 0.07278 0.07485 0.08743 0.09351 0.09584 0.10366 0.10635 0.11021 0.11366 0.11968 0.12563 0.12825 0.13535 0.13708 0.13850 0.13969 0.14421 0.14913 0.15240 0.15351 0.15873 0.16709 0.16889 0.17139 0.17644 0.18364 0.18654 0.19023 0.19238 0.19600 0.20603 0.21003 0.21655 0.21893 0.22175 0.22894 0.23969 0.24417 0.25635 0.26590 0.26942 0.27045 0.28034 0.28327 0.28415 0.28783 0.29156 0.29427 0.29781 0.30383 0.30914 0.31204 0.31819 0.32270 0.32588 0.33520 0.33811 0.33880 0.34637 0.35168 0.36516 0.36768 0.37246 0.37445 0.37728 0.38246 0.38730 0.39151 0.39741 0.40618 0.40663 0.41213 0.41819 0.42008 0.42772 0.42924 0.43924 0.44183 0.44872 0.45024 0.45589 0.46455 0.47949 0.48529 0.49221 0.49517 0.51168 0.52333 0.53671 0.53923 0.54573 0.55232 0.55689 0.56328 0.58096 0.60215 0.61157 0.61545 0.62418 0.63229 0.63415 0.65837 0.66827 0.66919 0.68310 0.70027 0.71273 0.72294 0.72972 0.74133 0.76955 0.77670 0.78697 0.80271 0.81844 0.84038 0.85605 0.86443 0.88142 0.89691 0.90041 0.90756 0.92078 0.92396 0.92843 0.93217 0.94460 0.95912 0.96346 0.96708 0.98436 0.99543 1.00591 1.01364 1.01620 1.02759 1.04563 1.05441 1.06078 1.07785 1.08537 1.11274 1.11860 1.12660 1.13522 1.14145 1.14692 1.16025 1.17553 1.19479 1.19973 1.20130 1.20578 1.22821 1.24256 1.24694 1.26980 1.29154 1.33027 1.34297 1.38012 1.39103 1.42456 1.45749 1.48712 1.53512 1.55193 1.57957 1.70394 1.76927 1.87850 5.14437 5.15815 5.27446 7.45797 22.31288 22.42721 22.45630 22.49173 22.51390 22.53406 22.54477 22.55776 22.57347 22.58742 22.59852 22.63344 22.63976 22.64669 22.68852 22.69617 22.70862 22.75676 22.79906 31.51030 31.53680 41.51662 41.58765 41.64497 191.71677 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 S O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.260217 -0.239957 -0.511546 -0.306549 -0.240594 -0.142038 -0.311837 -0.347617 -0.352048 -0.450293 -0.327591 -0.334923 0.015922 0.210568 0.393228 -0.179867 -0.644593 -0.399064 -0.354283 -0.281776 -0.150925 -0.224829 -0.240164 -0.526592 -0.245926 0.223809 0.216373 0.218932 0.227600 0.247555 0.217321 0.304627 0.215840 0.221619 0.225167 0.236367 0.223588 0.287790 0.235971 0.213978 0.281101 0.259710 0.410471 0.302456 0.238651 0.220586 0.222820 0.256583 0.224156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O N N C C C C C C C C C C C C C C C C C C C 0.260217 -0.239957 -0.101074 -0.306549 -0.240594 -0.142038 0.128346 0.098915 0.112829 0.070175 0.119196 0.125033 0.015922 0.210568 0.393228 -0.179867 0.093146 -0.117963 -0.094572 0.020679 0.087726 -0.004243 -0.017344 -0.270009 -0.021770 0.00000 1.22209967e+00 -1.84599900e+00 -2.74186861e-01 2.48228444e+02 4.56108241e+00 2.34230605e+02 -5.05435608e+00 1.44091589e+01 2.24581062e+02 -8.1875 -7.1207 0.0011 0.0011 0.0015 9.8263 17.9174 27.2297 38.8198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1928 27.1162 38.7395 46.4264 55.7948 59.5849 64.3090 83.4039 104.2253 118.6400 137.8657 164.7988 170.9481 209.3487 224.4569 241.3072 247.8355 265.3683 287.8827 290.5311 312.2739 340.3240 357.7888 375.2974 398.6520 402.6320 405.5436 435.5254 442.8062 465.4784 473.8482 503.8559 520.3152 546.7623 573.6897 581.3882 600.5788 615.7608 627.2331 661.8353 678.2826 692.4172 696.7388 703.9023 732.7027 751.0618 789.4941 805.3058 823.8819 837.7385 847.1103 857.6768 861.6768 880.4345 906.2112 917.9078 924.3418 937.3303 975.4012 982.7389 989.9024 997.5290 1007.3119 1020.2874 1025.5335 1030.5308 1035.2110 1037.2521 1050.9997 1071.3747 1078.5201 1082.7086 1087.5594 1102.3696 1117.7063 1121.5259 1124.7955 1139.0733 1156.0706 1169.3943 1175.5162 1187.8461 1190.4623 1208.0032 1212.2650 1233.2381 1260.1577 1272.9527 1286.2353 1291.1680 1310.9758 1327.0102 1332.0756 1337.1804 1351.6027 1369.8061 1373.4697 1375.4764 1381.6624 1386.7434 1411.2488 1431.2496 1449.2996 1453.8261 1455.8488 1458.8624 1464.7749 1466.5149 1473.3010 1474.8091 1475.8507 1492.6355 1538.8202 1549.4171 1556.9543 1591.0277 1605.9682 2353.6661 2932.2751 2941.1555 2964.3132 2968.9284 2971.8519 2977.9869 2998.1887 3038.5551 3047.5259 3048.2350 3064.1886 3088.2092 3092.6888 3106.5195 3119.8361 3122.9960 3131.7229 3148.6006 3161.1289 3166.7539 3174.0507 3208.1196 3230.4360 5.4143 5.4487 4.1761 8.0241 4.0919 3.6444 4.7861 3.7850 1.1108 4.9352 4.6319 3.6238 3.8475 5.0600 5.2093 3.9838 2.1921 5.0509 5.2299 4.0935 4.3642 3.0604 3.2135 3.1440 4.9694 2.9463 4.2755 2.3853 3.8142 4.1624 2.7690 3.5717 3.1268 3.9918 4.4692 2.1926 7.1100 6.4225 4.5702 6.6941 6.7836 3.0113 1.5396 2.1714 2.1494 2.6620 2.9466 3.8090 3.8176 1.6932 1.4392 1.2623 2.5105 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