Gaussian 09 GINC-KIMIK2079 CBGUSER 000206169 EM64L-G09RevD.01 15-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 330.29849999999976 0 1 AuxInfo=1/0/N:22,23,24,15,19,17,21,25,13,9,10,7,8,20,11,14,12,6,16,18,5,4,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.3,17.3,19.3,20.3,21.2/rA:50SONNN2CCCCCCC3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s4;s11;s13;s1s12;s12;s1s5s14;s14;s2s15;s16;s17;s21s22;s19;s5s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s17;s19;s20;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19282.inp" -scrdir="/scratch/" chk=000206169.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 000206169 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 32 16 14 14 14 12 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 1 31.9720718 15.9949146 14.0030740 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 16 18 20 50 6 7 8 9 10 13 18 25 11 12 26 9 27 28 10 29 30 31 32 33 34 14 35 36 16 17 15 37 38 18 19 20 39 40 21 22 41 24 42 43 44 23 45 23 46 47 25 48 49 1.7529 1.763 1.4446 0.9739 1.5044 1.5024 1.502 1.5009 1.5003 1.5008 1.3624 1.3529 1.5533 1.5162 1.127 1.5423 1.1121 1.11 1.5414 1.1119 1.1113 1.1127 1.1102 1.1112 1.1131 1.4952 1.1098 1.1142 1.3962 1.4075 1.5356 1.1114 1.1124 1.4059 1.4081 1.5277 1.1103 1.1095 1.4052 1.3941 1.0894 1.3939 1.0899 1.1034 1.1045 1.3943 1.0927 1.4008 1.0887 1.0889 1.4064 1.0862 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 20 6 6 7 9 9 10 18 3 3 3 11 11 12 3 3 3 9 9 27 3 3 3 10 10 29 4 4 4 7 7 31 4 4 4 8 8 33 6 6 6 14 14 35 6 6 16 4 4 4 15 15 37 11 11 18 13 13 13 20 20 39 1 1 12 12 12 22 1 1 5 14 14 24 2 2 2 15 15 43 16 16 23 17 17 23 21 21 22 19 19 25 5 5 24 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 50 7 8 8 10 13 13 25 11 12 26 12 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 14 35 36 35 36 36 16 17 17 15 37 38 37 38 38 18 19 19 20 39 40 39 40 40 12 21 21 22 41 41 5 14 14 24 42 42 15 43 44 43 44 44 23 45 45 23 46 46 22 47 47 25 48 48 24 49 49 113.2048 110.1249 110.8726 111.8841 108.8046 109.1369 110.5255 111.194 118.5147 111.3371 111.3868 110.5821 108.0679 106.8628 108.4367 109.0246 112.732 108.9458 109.6207 108.7997 107.6397 109.1082 108.9102 112.7385 108.5721 109.8935 107.5238 109.1638 112.9001 108.4614 109.4285 109.1379 107.6778 109.5891 108.3683 112.8081 109.1607 109.4097 107.4234 114.9338 108.4959 109.0271 110.2172 108.9689 104.6975 122.8882 118.2304 118.8269 108.9301 113.0754 108.3497 110.3886 109.3313 106.6763 123.9577 119.0968 116.9446 111.2193 110.2683 111.2122 110.0795 109.2731 104.5864 127.1188 111.9418 120.7025 120.7191 119.758 119.5225 106.9694 129.7419 123.2794 120.5268 119.8152 119.658 104.163 109.0714 108.3887 112.4906 112.5323 109.9258 119.8661 120.5779 119.5558 119.9512 120.0858 119.9628 119.9277 120.0193 120.0527 118.4749 120.9702 120.5548 122.2493 116.0975 121.6528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 50 50 50 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 25 25 18 18 3 3 3 12 12 12 26 26 26 3 3 11 11 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 6 6 35 35 36 36 6 6 17 17 6 6 16 16 4 4 4 37 37 37 38 38 38 11 11 19 19 11 11 18 18 13 13 13 39 39 39 40 40 40 1 1 12 12 12 12 41 41 14 14 42 42 16 16 45 45 17 17 46 46 19 19 48 48 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 16 16 18 18 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 18 18 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 12 21 5 14 15 43 44 11 12 26 11 12 26 9 27 28 9 27 28 10 29 30 10 29 30 7 31 32 7 31 32 8 33 34 8 33 34 15 37 38 15 37 38 1 14 24 49 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 18 19 18 19 18 19 1 21 1 21 22 41 22 41 20 39 40 20 39 40 20 39 40 1 5 1 5 24 42 24 42 2 43 44 2 43 44 2 43 44 23 45 23 45 23 46 23 46 25 48 25 48 22 47 22 47 21 47 21 47 5 49 5 49 -35.3073 150.3084 -175.9506 2.946 -174.3642 -54.0541 65.611 68.2538 -171.0442 -50.3892 -170.0822 -49.3802 71.2748 -175.0729 62.9506 -56.468 61.4746 -60.5019 -179.9205 176.1838 57.8257 -61.4279 -60.97 -179.3281 61.4183 60.427 -61.5161 179.2384 -176.9894 61.0675 -58.178 -60.1347 -179.1634 62.027 177.6834 58.6547 -60.155 162.3634 -74.513 43.5172 -76.2631 46.8606 164.8907 178.2817 -0.7034 -0.2763 179.9335 28.6065 -95.268 151.2565 -94.0253 142.1002 28.6247 149.4558 25.5813 -87.8942 -62.0549 120.6641 60.5465 -116.7345 176.0389 -1.2422 -61.3125 62.7023 -179.7015 62.5268 -173.4583 -55.8622 179.9912 -55.9939 61.6022 60.5013 179.0399 -63.6683 179.071 -62.3903 54.9014 -63.5815 54.9572 172.2489 47.483 -132.1559 170.4409 -9.1979 -75.1983 105.1629 9.5128 -176.547 -173.2217 0.7186 177.3733 -2.8634 -0.0206 179.7427 -172.8379 -50.4274 65.1227 62.4457 -175.1438 -59.5937 -54.6077 67.8028 -176.647 2.6577 -178.6047 -177.6963 1.0412 179.2453 -0.7673 -0.4186 179.5688 -172.4478 69.5692 -55.2584 65.0326 -52.9504 -177.7779 -49.2901 -167.2731 67.8993 173.8687 -6.2875 -0.9246 178.9192 -0.4722 179.6734 179.764 -0.0905 -0.4723 179.643 179.5402 -0.3444 0.422 -179.7969 -179.4234 0.3577 0.2686 -179.5125 -179.8768 0.3421 0.8522 -179.3691 -179.2626 0.516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 20910 NPrTT= 104795 LenC2= 17829 LenP2D= 54772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.33D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00352 0.00417 0.00463 0.00525 0.00710 0.00726 0.00839 0.00993 0.01058 0.01372 0.01397 0.01455 0.01584 0.01787 0.01879 0.01946 0.02052 0.02063 0.02072 0.02074 0.02088 0.02090 0.02116 0.02122 0.02128 0.02139 0.02205 0.02241 0.02525 0.03612 0.03936 0.04160 0.04299 0.04423 0.04715 0.04850 0.05248 0.05323 0.05355 0.05385 0.05409 0.05608 0.06039 0.06054 0.06091 0.06224 0.07095 0.07663 0.08254 0.08727 0.08861 0.08932 0.08952 0.08997 0.09327 0.09613 0.09988 0.10720 0.11008 0.12108 0.12653 0.12844 0.13530 0.14218 0.14794 0.15608 0.15966 0.15992 0.15995 0.15999 0.16000 0.16004 0.16045 0.16221 0.16696 0.17884 0.19548 0.19674 0.20694 0.21968 0.22022 0.22172 0.22319 0.22649 0.23508 0.24090 0.24580 0.24712 0.24934 0.25155 0.25682 0.27091 0.27207 0.28354 0.29355 0.29585 0.29747 0.30112 0.30405 0.30881 0.31135 0.32043 0.32086 0.32178 0.32295 0.32330 0.32339 0.32385 0.32412 0.32452 0.32482 0.32534 0.32562 0.32615 0.32625 0.32641 0.33024 0.33197 0.33232 0.33308 0.33659 0.34172 0.34383 0.34521 0.34836 0.34884 0.34941 0.35000 0.35352 0.39838 0.40899 0.41244 0.41989 0.42775 0.44528 0.44948 0.45661 0.45763 0.46319 0.46894 0.51371 0.53049 0.53501 RFO step: Lambda=-2.74831891D-07. 1 2 3 0.00156453 0.00000199 0.00000000 0.00000135 0.00000049 0.00000049 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 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 3.47926 3.47938 2.78473 1.87133 2.81415 2.80761 2.81043 2.80326 2.80673 2.80282 2.57025 2.56811 2.96500 2.88324 2.12148 2.90382 2.11703 2.08531 2.90186 2.08397 2.11539 2.11657 2.09123 2.08622 2.11582 2.86837 2.08967 2.09195 2.68242 2.68058 2.91548 2.12176 2.09586 2.69211 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0.00001 -0.00007 0.00029 0.00001 0.00037 3.47966 3.47973 2.78484 1.87150 2.81394 2.80754 2.81033 2.80327 2.80673 2.80282 2.57036 2.56805 2.96470 2.88326 2.12158 2.90376 2.11715 2.08525 2.90174 2.08393 2.11553 2.11664 2.09117 2.08615 2.11593 2.86865 2.08964 2.09188 2.68262 2.68045 2.91548 2.12182 2.09583 2.69218 2.68220 2.89330 2.08837 2.08959 2.68263 2.66629 2.07284 2.66700 2.07326 2.10261 2.10295 2.66468 2.07060 2.67038 2.06937 2.06996 2.66654 2.06706 2.07032 1.96168 1.90974 1.96377 1.97954 1.91058 1.91041 1.95149 1.97752 2.08111 1.94593 1.96907 1.91867 1.92511 1.84916 1.84958 1.92858 1.93690 1.91253 1.90191 1.89243 1.89053 1.93002 1.90406 1.94050 1.90237 1.89969 1.88633 1.93274 1.94966 1.89778 1.89104 1.90488 1.88680 1.93319 1.90682 1.94107 1.89592 1.89741 1.88836 2.02738 1.90384 1.87146 1.88008 1.92476 1.84836 2.15344 2.06827 2.05992 1.97114 1.94565 1.86855 1.91219 1.89933 1.86278 2.19695 2.06874 2.01745 1.95214 1.90344 1.94023 1.90879 1.88213 1.87534 2.21996 1.96143 2.09823 2.13041 2.06366 2.08904 1.88031 2.24602 2.15686 2.12298 2.06748 2.09272 1.86349 1.93234 1.93212 1.92256 1.92360 1.89006 2.10744 2.08161 2.09409 2.08166 2.09871 2.10281 2.08844 2.08962 2.10504 2.05414 2.12119 2.10784 2.13365 2.02506 2.12448 -0.59437 2.63865 -3.05845 0.08570 -3.13693 -1.04404 1.05224 1.09161 -3.01399 -0.95372 -3.01095 -0.83336 1.22690 -3.05466 1.11666 -0.97042 1.01062 -1.10124 3.09486 3.06518 0.97313 -1.10556 -1.00903 -3.10107 1.10341 1.00910 -1.10040 3.10194 -3.06812 1.10556 -0.97528 -1.00691 -3.09471 1.10516 3.08521 0.99742 -1.08590 2.92113 -1.20027 0.83093 -1.19317 0.96862 2.99982 3.12938 -0.01461 -0.00171 3.14127 0.59333 -1.53459 2.75444 -1.60863 2.54663 0.55247 2.68033 0.55241 -1.44175 -1.13589 2.06689 1.05301 -2.02740 3.04696 -0.03345 -1.02361 1.12030 -3.11218 1.10893 -3.03035 -0.97964 -3.11996 -0.97605 1.07465 1.01848 3.11280 -1.11923 3.11155 -1.07732 0.97384 -1.11800 0.97631 3.02747 0.81578 -2.33593 2.95621 -0.19550 -1.31749 1.81399 0.14159 -3.09786 -3.06092 -0.01718 3.10797 -0.04629 0.02425 -3.13001 -2.99612 -0.88255 1.18205 1.10698 -3.06264 -0.99804 -0.92372 1.18984 -3.02875 0.00372 -3.13495 -3.12802 0.01650 -3.13519 0.00690 -0.00269 3.13940 -3.10406 1.07995 -1.00457 1.06866 -1.03051 -3.11504 -0.96554 -3.06471 1.13395 3.05545 -0.09610 -0.00187 3.12976 -0.01179 3.13177 -3.14054 0.00303 -0.01187 3.13577 3.12922 -0.00633 0.01475 -3.14079 -3.11681 0.01084 -0.00801 -3.13553 3.13161 0.00409 0.01452 -3.12854 -3.13307 0.00706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000021 0.009839 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.009443e-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 R52 R53 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 19 19 20 20 21 21 22 22 23 24 24 25 16 18 20 50 6 7 8 9 10 13 18 25 11 12 26 9 27 28 10 29 30 31 32 33 34 14 35 36 16 17 15 37 38 18 19 20 39 40 21 22 41 24 42 43 44 23 45 23 46 47 25 48 49 1.8411 1.8412 1.4736 0.9903 1.4892 1.4857 1.4872 1.4834 1.4853 1.4832 1.3601 1.359 1.569 1.5257 1.1226 1.5366 1.1203 1.1035 1.5356 1.1028 1.1194 1.12 1.1066 1.104 1.1196 1.5179 1.1058 1.107 1.4195 1.4185 1.5428 1.1228 1.1091 1.4246 1.4193 1.531 1.1051 1.1058 1.4196 1.4109 1.0969 1.4113 1.0971 1.1126 1.1128 1.4101 1.0957 1.4131 1.0951 1.0954 1.4111 1.0938 1.0956 -DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-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 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 16 20 6 6 7 9 9 10 18 3 3 3 11 11 12 3 3 3 9 9 27 3 3 3 10 10 29 4 4 4 7 7 31 4 4 4 8 8 33 6 6 6 14 14 35 6 6 16 4 4 4 15 15 37 11 11 18 13 13 13 20 20 39 1 1 12 12 12 22 1 1 5 14 14 24 2 2 2 15 15 43 16 16 23 17 17 23 21 21 22 19 19 25 5 5 24 1 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 50 7 8 8 10 13 13 25 11 12 26 12 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 14 35 36 35 36 36 16 17 17 15 37 38 37 38 38 18 19 19 20 39 40 39 40 40 12 21 21 22 41 41 5 14 14 24 42 42 15 43 44 43 44 44 23 45 45 23 46 46 22 47 47 25 48 48 24 49 49 112.4359 109.4308 112.5063 113.4325 109.4567 109.459 111.8108 113.3065 119.2352 111.4978 112.8215 109.9198 110.3034 105.9521 105.973 110.4964 110.9808 109.5817 108.975 108.4275 108.3134 110.5807 109.0996 111.1901 108.9921 108.8428 108.0748 110.7297 111.7155 108.7352 108.3516 109.1431 108.1005 110.7635 109.2528 111.2244 108.6276 108.7115 108.1877 116.1567 109.0837 107.2374 107.7414 110.2659 105.8869 123.3885 118.4954 118.0269 112.9361 111.4857 107.0614 109.5584 108.8181 106.7292 125.8525 118.5503 115.5949 111.8559 109.0729 111.1661 109.362 107.8422 107.4278 127.2145 112.3596 120.2239 122.0576 118.2475 119.691 107.7395 128.6763 123.584 121.6288 118.4697 119.9015 106.7609 110.7227 110.688 110.1558 110.2171 108.3036 120.7421 119.2791 119.9763 119.2741 120.2463 120.4795 119.6595 119.7297 120.6059 117.7013 121.5286 120.7691 122.2454 116.0244 121.7301 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 50 50 50 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 25 25 18 18 3 3 3 12 12 12 26 26 26 3 3 11 11 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 6 6 35 35 36 36 6 6 17 17 6 6 16 16 4 4 4 37 37 37 38 38 38 11 11 19 19 11 11 18 18 13 13 13 39 39 39 40 40 40 1 1 12 12 12 12 41 41 14 14 42 42 16 16 45 45 17 17 46 46 19 19 48 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 16 16 18 18 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 18 18 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 12 21 5 14 15 43 44 11 12 26 11 12 26 9 27 28 9 27 28 10 29 30 10 29 30 7 31 32 7 31 32 8 33 34 8 33 34 15 37 38 15 37 38 1 14 24 49 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 4 31 32 4 31 32 4 31 32 4 33 34 4 33 34 4 33 34 18 19 18 19 18 19 1 21 1 21 22 41 22 41 20 39 40 20 39 40 20 39 40 1 5 1 5 24 42 24 42 2 43 44 2 43 44 2 43 44 23 45 23 45 23 46 23 46 25 48 25 48 22 47 22 47 21 47 21 47 5 49 5 -33.9059 151.3052 -175.375 4.7676 -179.4413 -59.5276 60.5905 62.5866 -172.6389 -54.6014 -172.4856 -47.7111 70.3264 -174.9953 63.9986 -55.5786 57.927 -63.079 177.3437 175.6242 55.7633 -63.3398 -57.8226 -177.6835 63.2134 57.8248 -63.0446 177.7327 -175.7791 63.3515 -55.8712 -57.6897 -177.3107 63.3274 176.7704 57.1494 -62.2125 167.2645 -68.8719 47.5124 -68.465 55.3986 171.7829 179.2967 -0.8369 -0.103 179.996 33.9623 -87.985 157.7711 -92.2089 145.8438 31.5999 153.5284 31.5811 -82.6628 -65.1496 118.3552 60.2739 -116.2213 174.5234 -1.9718 -58.671 64.1727 -178.3344 63.5205 -173.6358 -56.1429 -178.7828 -55.9391 61.5538 58.3541 178.3495 -64.1384 178.2795 -61.725 55.7871 -64.0651 55.9304 173.4425 46.8495 -133.7374 169.5037 -11.0831 -75.3769 104.0363 8.0731 -177.5054 -175.4163 -0.9948 178.0855 -2.6427 1.4004 -179.3278 -171.7149 -50.6076 67.6671 63.3674 -175.5253 -57.2506 -52.9787 68.1286 -173.5967 0.2166 -179.6204 -179.2118 0.9512 -179.6335 0.3891 -0.1609 179.8617 -177.8412 61.8806 -57.5703 61.219 -59.0592 -178.5101 -55.3073 -175.5855 64.9636 175.0936 -5.4761 -0.1046 179.3257 -0.6792 179.4348 -179.9408 0.1732 -0.6777 179.6734 179.2994 -0.3495 0.8495 -179.9543 -178.5768 0.6194 -0.463 -179.652 179.4228 0.2337 0.8359 -179.2687 -179.5124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.29849999999976 AuxInfo=1/0/N:22,23,24,15,19,17,21,25,13,9,10,7,8,20,11,14,12,6,16,18,5,4,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.3,17.3,19.3,20.3,21.2/rA:50SONNN2CCCCCCC3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s4;s11;s13;s1s12;s12;s1s5s14;s14;s2s15;s16;s17;s21s22;s19;s5s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s17;s19;s20;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.574091 0.000000 3.265623 7.561427 0.000000 5.493880 4.815108 2.910032 0.000000 2.523167 9.976463 4.066750 5.774763 0.000000 3.287171 8.900208 1.504403 4.321311 4.418991 0.000000 4.540856 7.257850 1.502433 2.480119 4.650668 2.476117 0.000000 3.855902 6.561889 1.502049 2.485431 5.117075 2.490760 2.443018 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3.871131 1.569013 3.016973 3.872380 4.373243 5.001652 0.000000 2.926767 9.580863 2.511593 5.214253 4.854718 1.525744 3.835502 2.898083 4.994217 4.317740 2.539887 0.000000 6.673362 3.805523 4.317336 1.483188 6.766971 5.769685 3.815353 3.829963 2.456686 2.479717 6.630822 6.598868 0.000000 2.949214 10.157999 2.897334 5.315509 2.454186 2.620204 3.276005 4.310171 4.236479 5.079180 1.517877 3.422494 6.471023 0.000000 7.655205 2.411823 5.317525 2.522616 8.084352 6.696648 4.990113 4.451363 3.831337 3.097826 7.767827 7.343794 1.542806 7.765424 0.000000 1.841145 9.979254 3.200272 5.770191 4.209576 2.593548 4.618613 3.555586 5.544210 4.698354 3.157626 1.419475 7.010684 3.486271 7.791555 0.000000 4.197020 10.057448 3.576664 6.003426 6.254498 2.530839 4.775139 3.591746 5.980571 5.086892 3.589745 1.418504 7.409285 4.716571 7.943721 2.432966 0.000000 1.841210 10.012393 3.208949 5.435781 1.360116 3.218363 3.927038 4.354089 4.556150 4.930885 2.620389 3.543544 6.449252 1.424602 7.697038 3.060621 4.938842 0.000000 4.189285 10.629654 3.883910 5.831207 2.794068 3.782264 3.747607 5.345909 4.516473 5.910164 2.525431 4.784419 6.838527 1.419349 8.258268 4.902395 6.022933 2.406466 0.000000 8.906292 1.473615 6.730504 3.868682 9.103691 8.147528 6.293135 5.946131 4.976769 4.530497 9.130193 8.824089 2.546181 8.999970 1.531042 9.200421 9.463856 8.881158 9.362959 0.000000 2.719150 10.771808 4.524072 6.915812 5.242022 3.884969 5.976534 4.600988 6.852669 5.696049 4.456057 2.461503 8.099282 4.804535 8.723142 1.419626 2.800822 4.248555 6.201465 10.122566 0.000000 4.662018 10.837884 4.800012 7.108450 6.999412 3.849089 6.097665 4.629493 7.208402 6.019329 4.778934 2.475336 8.442783 5.766880 8.854171 2.835093 1.410890 5.759931 7.125726 10.356936 2.440754 0.000000 4.068204 11.173286 5.183719 7.510238 6.563965 4.378836 6.606866 5.055094 7.585702 6.283268 5.132163 2.854992 8.751541 5.801466 9.211451 2.459704 2.436676 5.472629 7.200916 10.661086 1.410070 1.413126 0.000000 4.595532 10.935842 4.835080 6.390105 2.425748 4.978865 4.669899 6.205739 5.059435 6.504168 3.840399 5.862189 7.163841 2.471292 8.649116 5.724292 7.184302 2.776141 1.411307 9.598150 6.952361 8.201901 8.098579 0.000000 3.914330 10.751121 4.951737 6.433238 1.358985 5.234987 5.087706 6.152939 5.285789 6.319035 4.329039 5.842820 7.101063 2.811922 8.534952 5.390994 7.235046 2.345683 2.415454 9.445975 6.495479 8.098328 7.773348 1.411073 0.000000 4.479687 9.152994 2.148764 4.565698 5.578071 1.122641 2.697237 2.841324 4.152608 4.246725 2.165717 2.128597 6.046686 3.484219 6.856831 3.458159 2.517316 4.283976 4.451663 8.332087 4.585034 3.927359 4.776147 5.750114 6.182099 0.000000 5.524072 7.378435 2.157387 2.760762 5.842685 2.785927 1.120285 2.721641 2.176182 3.297194 3.483767 4.149512 4.106236 4.099769 5.067800 5.181550 4.796391 4.900062 4.536545 6.398517 6.471125 6.164592 6.890290 5.578355 6.124663 2.534857 0.000000 4.703081 8.292666 2.126976 3.425754 4.361899 2.690743 1.103499 3.389246 2.156611 3.861172 2.603308 4.152938 4.605998 2.664521 5.907716 4.852466 5.188983 3.580607 2.814322 7.113072 6.262559 6.527179 6.983193 3.787285 4.434188 2.978614 1.802673 0.000000 3.567055 7.223457 2.121618 3.431106 5.348816 2.702888 3.384532 1.102788 3.859766 2.162502 4.118336 2.487241 4.633102 4.548919 5.110704 2.889012 3.099191 4.349777 5.758499 6.580702 3.715506 3.884686 4.143008 6.585546 6.361011 3.193352 3.733638 4.224714 0.000000 4.990532 6.664141 2.160660 2.763762 6.318727 2.801255 2.725881 1.119418 3.301197 2.172905 4.279276 3.259224 4.121635 5.002343 4.513451 4.214493 3.557528 5.264454 5.982847 6.042158 5.162918 4.640333 5.342956 6.971315 7.074000 2.696908 2.539911 3.742400 1.798682 0.000000 4.748356 6.561476 2.753812 2.164373 4.242668 4.101238 2.167831 3.300002 1.120039 2.729001 4.429059 5.153037 2.773213 3.913674 4.257736 5.427150 6.312024 3.978948 4.121694 5.258934 6.730772 7.462304 7.640402 4.395537 4.425280 4.677481 3.093463 2.447154 4.096079 4.006814 0.000000 6.231057 6.246583 3.434161 2.116534 5.780527 4.632561 2.168216 3.863808 1.106633 3.382065 5.010921 5.924845 2.662126 4.876003 4.026150 6.556439 6.857131 5.360556 4.874053 4.963003 7.892243 8.140710 8.596768 5.354714 5.767675 4.801913 2.471029 2.490256 4.901709 4.101135 1.802580 0.000000 5.428503 4.738419 3.428971 2.122757 6.558859 4.637233 3.860392 2.158662 3.383294 1.103981 5.937929 4.903434 2.708525 6.111334 2.726907 5.273721 5.449354 5.902921 6.997090 4.165867 6.075995 6.226807 6.507228 7.594291 7.353234 4.933959 4.092019 4.899340 2.489534 2.456929 3.745378 4.216993 0.000000 4.122457 5.731657 2.760376 2.159546 4.888031 4.117310 3.302017 2.171355 2.724362 1.119642 5.087634 4.471481 2.785104 4.861725 3.565304 4.517743 5.432682 4.430282 5.686263 4.805711 5.487928 6.263324 6.282161 6.078310 5.678202 4.771533 4.004897 4.099357 2.459152 3.093579 2.550116 3.737998 1.801111 0.000000 4.537598 10.339681 3.007011 5.433326 4.581133 2.195252 2.979405 4.368188 4.399591 5.435797 1.105804 3.415561 6.774433 2.132998 7.942945 4.220267 4.254345 3.473620 2.550191 9.269916 5.498971 5.529437 6.056745 3.958595 4.759426 2.312757 3.217075 2.351995 4.818674 4.586706 4.604422 4.813054 6.387258 5.656077 0.000000 3.626259 11.114250 3.423028 6.278377 4.300599 2.171794 4.079462 4.610034 5.454094 5.861567 1.107015 2.544808 7.654066 2.166443 8.731636 3.043926 3.371383 3.048015 3.148902 10.126994 4.119139 4.376957 4.688259 4.403395 4.831055 2.618426 4.448753 3.699373 4.649143 4.962305 5.491861 6.111562 6.726661 5.924610 1.765920 0.000000 6.375692 4.136304 4.569185 2.163422 6.299372 6.058218 4.235688 4.182449 2.816358 2.737576 6.807653 6.791164 1.122786 6.415408 2.191049 6.980338 7.733960 6.180927 6.760958 2.825612 8.035845 8.695869 8.827643 6.888700 6.638899 6.518805 4.768672 4.906267 4.832326 4.720018 2.669173 3.149737 3.035894 2.570656 7.064664 7.816235 0.000000 7.361967 4.090349 4.830920 2.096465 7.148025 6.237378 4.001239 4.581449 2.572303 3.404351 6.937375 7.247179 1.109080 6.750578 2.171217 7.742305 8.077428 6.886723 6.905124 2.725504 8.915867 9.203827 9.581522 7.187149 7.282624 6.433096 4.196846 4.632533 5.494687 4.778598 2.957237 2.292799 3.737516 3.730475 6.918756 8.008647 1.790977 0.000000 8.065792 2.656112 5.390494 2.702939 8.618111 6.654226 4.976665 4.473666 4.025055 3.382814 7.796763 7.346527 2.171608 7.992640 1.105139 7.975990 7.791441 8.086961 8.500627 2.165029 8.909680 8.738618 9.256877 9.039994 9.063060 6.631832 4.807495 5.940887 5.204499 4.260477 4.697249 4.118927 2.958027 4.122222 7.875534 8.740168 3.100189 2.547797 0.000000 7.316321 2.583480 5.309718 2.865217 8.027752 6.648470 5.291691 4.239335 4.275059 2.873929 7.827651 7.071145 2.198868 7.838367 1.105791 7.404498 7.617753 7.617716 8.490230 2.145769 8.197617 8.386333 8.652161 8.890428 8.637010 6.879534 5.442274 6.269015 4.680704 4.374153 4.596106 4.709500 2.194322 3.243663 8.142269 8.717853 2.524921 3.099389 1.782169 0.000000 5.085512 9.979466 3.745589 5.972143 6.920150 2.692263 4.687485 3.731121 5.967379 5.249668 3.792772 2.165197 7.412477 5.112223 7.891064 3.421848 1.096879 5.576572 6.294406 9.421287 3.897687 2.174132 3.431268 7.555467 7.779237 2.198753 4.455228 5.131061 3.496936 3.382010 6.474735 6.727329 5.579803 5.790362 4.191194 3.661339 7.885679 7.993227 7.592799 7.661818 0.000000 5.102924 10.944683 4.252013 6.117876 3.891161 4.016656 3.847837 5.732618 4.747494 6.370437 2.693161 5.183128 7.165305 2.168588 8.572752 5.546179 6.276443 3.406058 1.097103 9.680513 6.857000 7.464055 7.716141 2.176961 3.416946 4.428834 4.413214 2.792326 6.258103 6.195076 4.562511 4.917263 7.448936 6.313538 2.251950 3.287814 7.230293 7.108745 8.697292 8.902813 6.371913 0.000000 9.449154 2.137710 7.057214 4.140132 9.428751 8.460291 6.392207 6.433899 5.041472 5.093704 9.339868 9.294251 2.815229 9.209023 2.180821 9.760643 9.955542 9.223722 9.424739 1.112629 10.776484 10.947084 11.327237 9.647301 9.627032 8.576113 6.420841 7.121988 7.194590 6.465188 5.389848 4.780779 4.887642 5.431706 9.354150 10.378746 3.228234 2.533829 2.502066 3.077070 9.832884 9.641726 0.000000 8.754997 2.137408 6.944788 4.202463 8.808137 8.408629 6.585264 6.238996 5.179476 4.732712 9.306435 9.037257 2.781537 9.003525 2.181737 9.252179 9.791892 8.740363 9.335909 1.112803 10.155135 10.644511 10.809301 9.418654 9.136159 8.730659 6.866689 7.334032 6.794597 6.520205 5.223323 5.234061 4.450064 4.745784 9.521187 10.302990 2.598358 3.029125 3.092221 2.520013 9.863445 9.751503 1.803871 0.000000 2.761639 11.241665 5.265868 7.535016 5.204537 4.766289 6.709237 5.359681 7.457320 6.274510 5.171478 3.448339 8.611246 5.249687 9.252423 2.176545 3.896368 4.443447 6.589154 10.581859 1.095696 3.434775 2.175489 7.151440 6.506874 5.567330 7.314865 6.944403 4.447906 6.038764 7.190406 8.515935 6.644106 5.890711 6.255123 4.827077 8.414488 9.455920 9.545831 8.674362 4.993198 7.354190 11.279731 10.508119 0.000000 5.755909 11.339729 5.676347 7.836130 8.084009 4.709327 6.892473 5.392462 8.022621 6.778893 5.660035 3.462376 9.167650 6.756236 9.457904 3.930109 2.178602 6.829744 8.082067 10.964490 3.437169 1.095071 2.183107 9.209855 9.162193 4.580486 6.818687 7.359204 4.687573 5.217687 8.368889 8.913053 6.875253 7.125265 6.301125 5.216983 9.499562 9.923102 9.246255 8.976039 2.505817 8.338963 11.555023 11.324320 4.345424 0.000000 4.884653 11.909847 6.250846 8.480899 7.401297 5.474125 7.685890 6.038397 8.622657 7.195886 6.187005 3.950298 9.672860 6.807719 10.051365 3.448394 3.435606 6.392509 8.198890 11.475821 2.172564 2.184700 1.095368 9.043510 8.643188 5.846679 7.964552 8.072500 5.069238 6.307225 8.651818 9.648637 7.326906 7.156331 7.113863 5.678183 9.715824 10.544037 10.109663 9.418556 4.344888 8.737941 12.194242 11.602007 2.500750 2.526267 0.000000 5.684257 11.472506 5.737487 7.048433 3.410571 5.906902 5.362026 7.114318 5.647443 7.331644 4.716633 6.880569 7.715125 3.467477 9.237814 6.803301 8.172149 3.869663 2.191536 10.085722 8.033712 9.226291 9.163055 1.093850 2.183319 6.583871 6.198012 4.399962 7.574199 7.829091 5.001598 5.750607 8.428496 6.932532 4.640439 5.268894 7.442984 7.597179 9.623915 9.575241 8.475574 2.530301 10.031484 9.893025 8.229218 10.214239 10.110442 0.000000 4.670785 11.145447 5.908414 7.112024 2.086513 6.288780 6.003548 7.024126 6.004127 7.026176 5.423802 6.845585 7.602905 3.906231 9.036791 6.288189 8.247023 3.314272 3.427123 9.815963 7.306675 9.054238 8.634839 2.194856 1.095550 7.250749 7.062055 5.377053 7.212660 7.986466 5.043396 6.425793 8.025860 6.283643 5.839701 5.904265 7.014961 7.753309 9.655435 9.139449 8.827615 4.350606 9.989587 9.396109 7.195684 10.130956 9.452654 2.546855 0.000000 10.684410 0.990265 8.596535 5.786781 11.027681 9.969935 8.232333 7.652377 6.976965 6.282713 11.049514 10.530483 4.553201 10.976665 3.285920 10.897046 11.035266 10.810592 11.384174 2.030535 11.692483 11.814798 12.123940 11.615398 11.415048 10.093573 8.242935 9.094950 8.174222 7.636623 7.280681 6.943018 5.686085 6.572216 11.202776 12.014823 4.777802 4.703598 3.563310 3.505066 10.963095 11.699647 2.407293 2.413352 12.128513 12.323246 12.851232 12.100432 11.743983 0.000000 0.2599057 0.1238455 0.0981779 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= 295 295 295 295 295 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 104795 LenC2= 17709 LenP2D= 54284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.83D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 293 293 293 293 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1412.74609675331 -1412.84135311860 -0.095256365296 -1413.11942600377 -0.278072885173 -1413.12746397531 -0.008037971537 -1413.15270013240 -0.025236157087 -1413.15496895055 -0.002268818156 -1413.15503954163 -0.000070591079 -1413.15505295626 -0.000013414623 -1413.15502972576 0.000023230498 -1413.15503779997 -0.000008074206 -1413.15503507813 0.000002721835 -1413.15503866027 -0.000003582138 -1413.15503872538 -0.000000065108 -1413.15503872758 -0.000000002201 -1413.15503872805 -0.000000000476 -1413.15503872811 -0.000000000060 -1413.15503872813 -0.000000000020 -1413.15503873 17 1.407709908692e+03 -8.068553884869e+03 2.867579622558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. -2.08317930e-01 -6.84482712e-01 1.15135863e+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 16 8 7 7 7 6 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 1 -0.002849460 -0.003073157 -0.035690421 -0.007470021 0.019757990 0.002542692 -0.004589525 0.005819832 0.015839943 0.006180316 -0.013362557 -0.012311001 0.000225152 -0.005028563 -0.003210169 -0.004646545 0.001674974 -0.003981254 0.006092305 -0.006890368 -0.011121758 0.004082643 -0.002729595 -0.012800557 -0.003506778 0.006066215 0.008943556 -0.005252410 0.005422929 0.009742650 0.008732667 0.001953872 0.014666120 -0.010975002 0.000976052 0.018167393 0.000692596 0.007821616 0.013972161 -0.000943886 -0.001821646 0.008327716 -0.000363008 -0.003923878 -0.000011310 0.004048392 0.010331916 0.004758843 0.000116384 -0.002213129 0.002659900 0.002702304 -0.018192447 -0.001213646 -0.000147062 0.001992637 0.002471491 0.001121025 0.007597241 0.000024277 0.003352935 0.006568372 -0.005172599 0.000935277 0.012220743 0.004380836 0.002633565 0.009071475 -0.003393120 0.001657590 -0.011015282 -0.004830004 -0.000225327 -0.002106253 -0.003969389 0.000209747 0.000984978 -0.005431853 -0.001709351 0.003926388 0.001129274 -0.001981667 0.002202583 -0.001558828 -0.001571006 -0.004184147 0.003046936 -0.000991883 -0.000912100 0.003683646 0.001547240 0.000832046 -0.002846147 -0.000063659 0.002081115 -0.000942046 0.003475951 -0.001847564 0.001704453 0.001891734 -0.003258886 -0.000544658 0.000559226 -0.002861510 -0.003620465 -0.004962446 0.000650282 0.000949912 0.003092565 0.000056912 -0.003747932 0.001496601 0.002751735 0.000282585 0.000474611 -0.005153463 -0.002022698 -0.002035254 -0.004491324 -0.003222665 -0.002012921 -0.001468330 0.004052574 -0.000146198 0.000792075 0.004692254 0.004983196 -0.006903964 0.003237576 0.006905763 -0.005809131 -0.002183493 0.000334894 -0.002018279 -0.001507077 0.000005824 0.004082740 0.002216155 0.001852897 0.003436564 -0.002190141 0.000722019 -0.005619373 0.000480798 -0.000072579 -0.000234853 -0.000010099 -0.013609431 -0.003953483 -0.004440415 0.035690421 0.006411912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1413.16976716234 -1413.16978178693 -0.000014624585 -1413.16978310859 -0.000001321660 -1413.16998667946 -0.000203570874 -1413.16999234754 -0.000005668076 -1413.16999013000 0.000002217540 -1413.16999316244 -0.000003032443 -1413.16999323473 -0.000000072288 -1413.16999323749 -0.000000002766 -1413.16999323781 -0.000000000318 -1413.16999323785 -0.000000000037 -1413.16999323790 -0.000000000051 -1413.16999324 12 1.406958550317e+03 -8.001788107220e+03 2.834549555366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -88.093269 -18.753630 -14.000349 -13.990000 -13.982555 -9.969466 -9.942602 -9.942027 -9.940784 -9.938626 -9.932527 -9.923973 -9.922317 -9.915737 -9.915689 -9.915293 -9.913139 -9.913124 -9.912969 -9.912650 -9.911637 -9.910400 -9.909947 -9.908284 -9.884891 -7.694487 -5.718113 -5.711821 -5.704149 -0.918231 -0.873929 -0.857402 -0.823786 -0.789275 -0.750103 -0.731823 -0.713492 -0.698411 -0.695122 -0.684604 -0.668021 -0.637067 -0.625921 -0.596354 -0.574153 -0.567726 -0.564363 -0.551705 -0.536841 -0.522776 -0.516612 -0.488022 -0.469932 -0.453803 -0.452323 -0.446641 -0.440999 -0.425774 -0.424002 -0.415690 -0.408325 -0.405505 -0.398096 -0.395704 -0.387300 -0.382970 -0.375105 -0.373469 -0.362693 -0.361120 -0.355145 -0.349145 -0.341842 -0.334654 -0.329494 -0.327701 -0.321102 -0.316360 -0.312832 -0.301864 -0.300185 -0.290901 -0.286120 -0.280010 -0.278373 -0.271241 -0.270745 -0.250874 -0.236488 -0.228269 -0.212900 -0.207252 -0.185073 -0.165562 -0.159726 -0.060792 -0.052934 -0.045017 -0.039502 0.023789 0.026639 0.040007 0.069787 0.072625 0.078772 0.085487 0.087991 0.097396 0.101982 0.106865 0.110219 0.114204 0.119313 0.121519 0.127399 0.130591 0.131864 0.132345 0.137132 0.143108 0.146534 0.152659 0.154682 0.156572 0.159586 0.162697 0.166673 0.175146 0.181861 0.186139 0.188392 0.192303 0.194335 0.199131 0.203478 0.207236 0.208809 0.211082 0.217629 0.217997 0.222988 0.229309 0.236051 0.246806 0.249202 0.253703 0.262343 0.268492 0.275213 0.281549 0.282600 0.291667 0.296395 0.298635 0.301104 0.303276 0.312816 0.317125 0.324010 0.332064 0.339090 0.342186 0.345161 0.349769 0.351079 0.355827 0.356798 0.360577 0.365392 0.370392 0.375030 0.378100 0.379940 0.387827 0.390916 0.400797 0.404529 0.406750 0.409993 0.416208 0.419223 0.421815 0.433486 0.436944 0.443790 0.451280 0.456066 0.461862 0.464778 0.470386 0.475846 0.489072 0.504840 0.515581 0.517761 0.522043 0.529674 0.539618 0.557640 0.566461 0.572654 0.575173 0.584188 0.596725 0.603484 0.614727 0.620322 0.631151 0.639715 0.653401 0.659397 0.665038 0.669841 0.697356 0.716083 0.724700 0.731957 0.742240 0.757200 0.767991 0.775737 0.786371 0.809174 0.831836 0.843001 0.850705 0.860577 0.881907 0.888207 0.893934 0.905975 0.908205 0.924282 0.927091 0.930065 0.934644 0.950908 0.971432 0.972089 0.977793 0.987818 0.995170 1.007258 1.011057 1.026349 1.035346 1.054157 1.055535 1.075262 1.086169 1.088854 1.107985 1.113852 1.126317 1.141080 1.145920 1.153459 1.161635 1.177361 1.190394 1.201980 1.210698 1.233094 1.240749 1.248596 1.263679 1.277492 1.311481 1.320528 1.352317 1.384792 1.393723 1.423779 1.493681 1.516179 1.549148 1.595282 1.662215 1.670511 5.142015 5.178217 5.331823 7.596346 22.326009 22.356733 22.488294 22.501673 22.531562 22.554280 22.569573 22.581848 22.600025 22.606461 22.630358 22.647482 22.663083 22.668856 22.679501 22.687749 22.701871 22.709534 22.735587 22.788868 31.537608 31.555573 31.566632 41.487364 191.876706 121.095692 29.119205 22.045665 22.048557 22.049090 15.954948 15.957958 15.954275 15.960418 15.955880 15.955093 15.954668 15.953869 15.956815 15.958600 15.954966 15.957322 15.955679 15.954891 15.955509 15.954343 15.955746 15.956990 15.956992 15.956605 18.392673 17.450985 17.461984 17.472450 2.548704 1.833782 1.648826 1.740053 1.563697 1.616970 1.760435 1.597810 1.599473 1.604548 1.481446 1.667001 1.746768 1.729578 1.623281 1.452881 1.625652 1.553222 1.486808 1.575368 1.520829 1.375518 1.275263 1.159928 1.237883 1.390956 1.370811 1.369496 0.989845 1.356348 1.241867 1.192889 1.219398 1.141319 1.344500 1.319095 1.326894 1.212401 1.427347 1.226573 1.254970 1.263488 1.217367 1.214729 1.310114 1.259356 1.508331 1.353647 1.346377 1.510715 1.154401 1.394447 1.299792 1.610951 1.655303 1.365480 1.727207 1.668361 1.353116 1.214387 1.241656 2.170043 1.903029 1.700409 1.716162 1.652105 1.623864 1.457371 1.459953 1.574064 2.558268 2.150257 1.448557 1.310764 1.583057 1.426354 1.371705 1.493599 1.456205 1.372443 1.335882 1.322408 1.113200 1.282028 1.341593 1.208259 1.272786 1.238808 1.083815 1.215280 1.317010 1.362732 1.268672 1.329261 1.459120 1.472254 1.328489 1.309884 1.533552 1.324476 1.501676 1.111986 1.497115 1.411687 1.448732 1.448507 1.385025 1.544271 1.364790 1.325256 1.278866 1.514211 1.288097 1.614376 1.458699 1.294193 1.493972 1.523337 1.346465 1.334923 1.443341 1.336214 1.578360 1.554123 1.457973 1.604512 1.355944 1.715098 1.675645 1.705219 1.731212 1.771441 1.624635 1.941895 1.638331 1.711273 1.735179 1.813248 1.990027 1.777244 1.736762 2.069555 2.070784 1.714469 2.083634 1.865752 1.783411 2.063786 2.176365 2.017874 2.146533 1.965436 1.961595 1.918690 2.398137 2.065610 2.191533 2.113148 2.323819 2.111546 1.972948 2.224189 2.078290 2.276814 2.360773 2.321299 1.982286 2.035031 2.208282 2.280522 2.044552 2.073840 2.560066 2.231644 2.631240 2.134787 3.370054 2.224254 2.329805 2.336741 2.050682 2.248424 2.367480 2.482611 2.452424 2.134688 2.269368 2.137821 2.205914 2.264729 2.437465 2.315357 2.461653 2.511402 2.505773 2.627870 2.942678 2.751704 2.697218 2.804033 2.802780 2.928301 2.983226 2.940012 2.857647 2.717328 2.798236 2.828086 2.969885 2.899189 2.668733 2.804380 2.805349 2.838195 2.884644 2.785528 2.625682 2.822546 2.961406 2.860891 2.810920 2.641959 2.718519 2.979948 2.728405 2.774207 2.829638 2.705872 2.897403 2.720558 2.665644 2.878679 2.811164 2.847994 2.827458 2.963294 2.859227 2.950640 2.805480 2.967998 2.883586 3.116720 3.140384 3.055662 3.100618 3.616611 3.113669 3.909130 4.508665 3.940946 13.849735 13.855536 13.879951 29.864859 57.407991 57.404891 57.405517 57.408734 57.407494 57.405862 57.404928 57.402541 57.413274 57.399054 57.401570 57.389034 57.393130 57.386557 57.392962 57.392526 57.393967 57.392592 57.385780 57.387362 80.068872 80.072604 80.072214 105.852080 495.449937 1.406958550317D+03 PT8294.100S 2017-11-15T04:30:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S O N N N C 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 H 0.307750 -0.443589 -0.109869 -0.081016 0.004064 -0.193095 -0.372571 -0.373909 -0.388315 -0.381432 -0.646461 0.625211 -0.337631 0.647179 -0.382546 -0.437720 -0.464903 -0.501531 -0.383665 -0.348791 -0.275064 -0.244392 -0.239509 -0.187799 -0.385890 0.206762 0.197119 0.216166 0.228990 0.199120 0.201099 0.200062 0.201222 0.204181 0.229898 0.253857 0.186651 0.196352 0.232692 0.224203 0.247404 0.248068 0.190590 0.189652 0.258871 0.233233 0.235529 0.232063 0.243388 0.338322 0.00000 -9.96947 -9.94260 -9.94203 -9.94078 -9.93863 -9.93253 -9.92397 -9.92232 -9.91574 -9.91569 -9.91529 -9.91314 -9.91312 -9.91297 -9.91265 -9.91164 -9.91040 -9.90995 -9.90828 -9.88489 -7.69449 -5.71811 -5.71182 -5.70415 -0.91823 -0.87393 -0.85740 -0.82379 -0.78927 -0.75010 -0.73182 -0.71349 -0.69841 -0.69512 -0.68460 -0.66802 -0.63707 -0.62592 -0.59635 -0.57415 -0.56773 -0.56436 -0.55170 -0.53684 -0.52278 -0.51661 -0.48802 -0.46993 -0.45380 -0.45232 -0.44664 -0.44100 -0.42577 -0.42400 -0.41569 -0.40833 -0.40551 -0.39810 -0.39570 -0.38730 -0.38297 -0.37511 -0.37347 -0.36269 -0.36112 -0.35515 -0.34915 -0.34184 -0.33465 -0.32949 -0.32770 -0.32110 -0.31636 -0.31283 -0.30186 -0.30019 -0.29090 -0.28612 -0.28001 -0.27837 -0.27124 -0.27075 -0.25087 -0.23649 -0.22827 -0.21290 -0.20725 -0.18507 -0.16556 -0.15973 -0.06079 -0.05293 -0.04502 -0.03950 0.02379 0.02664 0.04001 0.06979 0.07262 0.07877 0.08549 0.08799 0.09740 0.10198 0.10687 0.11022 0.11420 0.11931 0.12152 0.12740 0.13059 0.13186 0.13235 0.13713 0.14311 0.14653 0.15266 0.15468 0.15657 0.15959 0.16270 0.16667 0.17515 0.18186 0.18614 0.18839 0.19230 0.19434 0.19913 0.20348 0.20724 0.20881 0.21108 0.21763 0.21800 0.22299 0.22931 0.23605 0.24681 0.24920 0.25370 0.26234 0.26849 0.27521 0.28155 0.28260 0.29167 0.29639 0.29864 0.30110 0.30328 0.31282 0.31713 0.32401 0.33206 0.33909 0.34219 0.34516 0.34977 0.35108 0.35583 0.35680 0.36058 0.36539 0.37039 0.37503 0.37810 0.37994 0.38783 0.39092 0.40080 0.40453 0.40675 0.40999 0.41621 0.41922 0.42182 0.43349 0.43694 0.44379 0.45128 0.45607 0.46186 0.46478 0.47039 0.47585 0.48907 0.50484 0.51558 0.51776 0.52204 0.52967 0.53962 0.55764 0.56646 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0.75846 0.87878 0.94520 0.22082 0.13942 0.16737 0.51430 0.28894 0.50964 0.30197 0.51882 0.26261 0.51487 0.25401 0.51009 0.30243 0.50855 0.29787 0.51583 0.28298 0.51693 0.27639 0.50850 0.29707 0.51581 0.25976 0.50874 0.23755 0.51084 0.31697 0.51598 0.28962 0.50988 0.26009 0.51335 0.26369 0.51632 0.24395 0.51592 0.24435 0.51569 0.29909 0.51549 0.29882 0.51370 0.23356 0.51562 0.25326 0.51527 0.25213 0.51357 0.25579 0.51619 0.23976 0.49093 0.16786 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 S O N N N C 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 H 0.224837 -0.451288 -0.099031 -0.069186 0.011583 -0.163305 -0.372346 -0.371473 -0.385990 -0.380067 -0.626476 0.594907 -0.319960 0.625944 -0.390052 -0.393819 -0.451456 -0.485383 -0.364825 -0.331143 -0.262284 -0.241629 -0.238945 -0.187108 -0.370158 0.196757 0.188388 0.218576 0.231125 0.187486 0.193579 0.201186 0.206683 0.194436 0.224427 0.253709 0.172189 0.194406 0.230030 0.222954 0.239729 0.239736 0.185216 0.185699 0.252736 0.231116 0.232594 0.230636 0.244044 0.341215 0.00000 -1.66478659e-01 -7.40895811e-01 1.17054592e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4231 -1.8832 2.9752 3.5465 -154.2325 -135.1829 -155.0899 15.9395 12.6354 -1.9237 -6.0641 12.9856 -6.9215 15.9395 12.6354 -1.9237 -99.3452 -16.2010 48.6810 44.4197 -119.8130 -36.0297 0.3258 0.9470 10.2533 -28.8062 -8194.6135 -3873.1984 -1394.4773 400.1270 400.6455 -459.1888 -79.6474 -15.9588 -124.0622 -2103.5348 -1725.5315 -887.3800 21.9335 -64.9936 -126.9554 0 -1413.1699932 4.466E-9 4.112E-5 -4.5084859,9.6544595,-5.1459737,11.8506059,9.3941222,-1.4301938 C01 [X(C20H25N3O1S1)] -0.1664787 -0.7408958 1.1705459 @ -0.000037597 -0.000040254 -0.000189155 0.000000978 0.000088479 0.000037884 0.000007848 -0.000026046 0.000001612 -0.000010433 -0.000031331 -0.000002403 0.000017495 -0.000049985 -0.000039695 0.000036863 -0.000020975 -0.000029027 0.000027770 -0.000071673 -0.000038401 -0.000008777 0.000003043 -0.000060176 0.000025221 0.000002890 0.000046641 0.000010945 0.000075361 0.000026295 0.000032355 0.000064308 0.000102671 -0.000073392 0.000021128 0.000171685 -0.000044511 0.000002416 -0.000006141 -0.000013688 -0.000042322 -0.000044070 -0.000010616 0.000078530 0.000015362 0.000089858 0.000125519 -0.000011930 0.000014200 -0.000057838 -0.000072975 -0.000015783 -0.000036679 0.000133093 0.000001466 -0.000000641 -0.000046202 0.000046332 0.000035053 -0.000019074 -0.000021457 0.000002743 0.000070356 0.000020914 0.000045237 -0.000003551 -0.000012169 0.000009624 0.000063903 -0.000007852 -0.000051517 0.000013868 0.000010895 0.000073171 -0.000004938 0.000000246 0.000001247 0.000032662 -0.000021276 0.000018555 0.000023422 -0.000004409 0.000015025 -0.000020435 0.000010929 -0.000014936 0.000015739 -0.000006952 0.000005472 0.000046546 0.000005769 0.000001242 -0.000032014 0.000005179 0.000024186 -0.000015727 0.000008601 -0.000013914 0.000011204 0.000008136 -0.000031977 -0.000021809 -0.000034408 -0.000034739 -0.000031131 -0.000042916 0.000011684 -0.000006148 0.000015831 -0.000003296 -0.000012228 0.000009779 0.000011521 -0.000018085 0.000028847 -0.000040390 -0.000010425 -0.000002989 -0.000022765 -0.000021409 -0.000010631 -0.000022737 0.000023449 -0.000012349 0.000011087 0.000011339 -0.000010240 -0.000011599 -0.000017411 0.000014589 -0.000026545 -0.000014550 0.000009881 -0.000013989 0.000003560 -0.000001076 -0.000014812 0.000020122 0.000009526 -0.000003888 0.000008270 0.000001332 0.000006355 -0.000023871 -0.000003230 -0.000014636 -0.000005599 -0.000065031 -0.000034391 -0.000061103 330.29849999999976 AuxInfo=1/0/N:22,23,24,15,19,17,21,25,13,9,10,7,8,20,11,14,12,6,16,18,5,4,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.3,17.3,19.3,20.3,21.2/rA:50SONNN2CCCCCCC3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s4;s11;s13;s1s12;s12;s1s5s14;s14;s2s15;s16;s17;s21s22;s19;s5s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s17;s19;s20;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000206169 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H25N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.29849999999976 0 1 AuxInfo=1/0/N:22,23,24,15,19,17,21,25,13,9,10,7,8,20,11,14,12,6,16,18,5,4,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.3,17.3,19.3,20.3,21.2/rA:50SONNN2CCCCCCC3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s4;s11;s13;s1s12;s12;s1s5s14;s14;s2s15;s16;s17;s21s22;s19;s5s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s17;s19;s20;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20050.inp" -scrdir="/scratch/" chk=000206169-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 000206169 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 32 16 14 14 14 12 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 1 31.9720718 15.9949146 14.0030740 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000503 0.000117 0.087124 0.024390 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.840307e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2347.1100505608 308 712 308 95 95 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 50 50 50 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 0 330.29849999999976 AuxInfo=1/0/N:22,23,24,15,19,17,21,25,13,9,10,7,8,20,11,14,12,6,16,18,5,4,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.3,17.3,19.3,20.3,21.2/rA:50SONNN2CCCCCCC3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s4;s11;s13;s1s12;s12;s1s5s14;s14;s2s15;s16;s17;s21s22;s19;s5s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s17;s19;s20;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.846042 0.000000 3.429921 7.695435 0.000000 5.655800 4.932497 2.918922 0.000000 2.601156 10.307965 4.269504 5.998588 0.000000 3.383592 9.044251 1.489185 4.330654 4.521649 0.000000 4.649087 7.386210 1.485722 2.485047 4.782181 2.473636 0.000000 4.031149 6.705128 1.487217 2.486193 5.329280 2.488162 2.427176 0.000000 5.230418 6.199826 2.483426 1.483419 5.068499 3.825919 1.536634 2.870675 0.000000 4.693094 5.370959 2.485050 1.485258 5.589813 3.835500 2.871264 1.535596 2.423731 0.000000 3.470421 10.168355 2.528240 5.278306 3.871131 1.569012 3.016973 3.872379 4.373243 5.001652 0.000000 2.926767 9.580863 2.511592 5.214253 4.854717 1.525744 3.835502 2.898083 4.994217 4.317740 2.539886 0.000000 6.673363 3.805523 4.317337 1.483188 6.766971 5.769685 3.815354 3.829964 2.456687 2.479718 6.630822 6.598868 0.000000 2.949214 10.157999 2.897334 5.315509 2.454186 2.620204 3.276004 4.310171 4.236478 5.079180 1.517876 3.422494 6.471023 0.000000 7.655205 2.411823 5.317525 2.522616 8.084352 6.696648 4.990114 4.451363 3.831337 3.097827 7.767827 7.343794 1.542805 7.765425 0.000000 1.841145 9.979253 3.200272 5.770191 4.209576 2.593548 4.618613 3.555586 5.544210 4.698353 3.157626 1.419475 7.010684 3.486271 7.791555 0.000000 4.197019 10.057447 3.576664 6.003426 6.254498 2.530839 4.775139 3.591746 5.980571 5.086891 3.589745 1.418504 7.409285 4.716570 7.943722 2.432967 0.000000 1.841210 10.012393 3.208949 5.435781 1.360115 3.218363 3.927038 4.354090 4.556150 4.930885 2.620389 3.543544 6.449252 1.424602 7.697039 3.060621 4.938843 0.000000 4.189284 10.629653 3.883909 5.831206 2.794068 3.782263 3.747606 5.345909 4.516472 5.910164 2.525430 4.784419 6.838527 1.419349 8.258268 4.902394 6.022932 2.406465 0.000000 8.906292 1.473615 6.730504 3.868682 9.103690 8.147528 6.293135 5.946131 4.976768 4.530498 9.130192 8.824089 2.546180 8.999970 1.531041 9.200420 9.463856 8.881158 9.362958 0.000000 2.719150 10.771808 4.524072 6.915812 5.242021 3.884969 5.976534 4.600988 6.852670 5.696049 4.456057 2.461503 8.099282 4.804535 8.723143 1.419627 2.800822 4.248556 6.201464 10.122566 0.000000 4.662018 10.837883 4.800012 7.108450 6.999412 3.849090 6.097665 4.629493 7.208402 6.019328 4.778934 2.475336 8.442784 5.766880 8.854172 2.835094 1.410890 5.759931 7.125726 10.356936 2.440755 0.000000 4.068204 11.173286 5.183719 7.510238 6.563965 4.378837 6.606866 5.055094 7.585702 6.283268 5.132163 2.854992 8.751541 5.801465 9.211452 2.459705 2.436676 5.472630 7.200916 10.661086 1.410071 1.413126 0.000000 4.595532 10.935842 4.835080 6.390105 2.425748 4.978865 4.669899 6.205739 5.059435 6.504168 3.840399 5.862189 7.163842 2.471293 8.649117 5.724292 7.184302 2.776140 1.411307 9.598150 6.952361 8.201902 8.098579 0.000000 3.914330 10.751121 4.951737 6.433237 1.358985 5.234986 5.087706 6.152938 5.285788 6.319035 4.329039 5.842820 7.101063 2.811922 8.534952 5.390993 7.235045 2.345683 2.415454 9.445975 6.495479 8.098329 7.773348 1.411073 0.000000 4.479687 9.152994 2.148764 4.565698 5.578070 1.122641 2.697237 2.841323 4.152608 4.246724 2.165718 2.128597 6.046686 3.484218 6.856831 3.458159 2.517315 4.283976 4.451662 8.332087 4.585034 3.927359 4.776146 5.750115 6.182099 0.000000 5.524072 7.378434 2.157388 2.760762 5.842685 2.785927 1.120285 2.721641 2.176183 3.297193 3.483767 4.149513 4.106236 4.099769 5.067800 5.181550 4.796391 4.900063 4.536545 6.398516 6.471126 6.164591 6.890290 5.578356 6.124664 2.534857 0.000000 4.703080 8.292666 2.126977 3.425754 4.361898 2.690743 1.103499 3.389246 2.156611 3.861172 2.603308 4.152938 4.605999 2.664520 5.907717 4.852466 5.188983 3.580607 2.814322 7.113071 6.262559 6.527180 6.983194 3.787285 4.434187 2.978614 1.802674 0.000000 3.567055 7.223456 2.121618 3.431107 5.348816 2.702889 3.384532 1.102789 3.859767 2.162501 4.118336 2.487241 4.633102 4.548919 5.110704 2.889012 3.099191 4.349778 5.758499 6.580701 3.715506 3.884686 4.143008 6.585547 6.361012 3.193352 3.733639 4.224715 0.000000 4.990531 6.664140 2.160660 2.763762 6.318726 2.801256 2.725881 1.119418 3.301197 2.172904 4.279276 3.259224 4.121635 5.002343 4.513452 4.214493 3.557528 5.264455 5.982847 6.042157 5.162919 4.640333 5.342957 6.971316 7.074000 2.696908 2.539911 3.742401 1.798682 0.000000 4.748356 6.561475 2.753812 2.164373 4.242668 4.101238 2.167831 3.300002 1.120038 2.729001 4.429059 5.153037 2.773213 3.913674 4.257736 5.427150 6.312023 3.978948 4.121694 5.258933 6.730773 7.462304 7.640402 4.395538 4.425281 4.677481 3.093463 2.447154 4.096080 4.006814 0.000000 6.231056 6.246583 3.434162 2.116533 5.780526 4.632561 2.168216 3.863808 1.106633 3.382065 5.010921 5.924845 2.662126 4.876003 4.026150 6.556439 6.857131 5.360557 4.874053 4.963003 7.892243 8.140710 8.596768 5.354714 5.767675 4.801913 2.471029 2.490256 4.901710 4.101134 1.802580 0.000000 5.428503 4.738419 3.428971 2.122757 6.558859 4.637233 3.860393 2.158662 3.383294 1.103981 5.937929 4.903434 2.708525 6.111334 2.726907 5.273721 5.449354 5.902922 6.997089 4.165866 6.075996 6.226808 6.507228 7.594291 7.353234 4.933959 4.092019 4.899341 2.489534 2.456929 3.745378 4.216993 0.000000 4.122457 5.731657 2.760376 2.159546 4.888030 4.117310 3.302017 2.171354 2.724361 1.119642 5.087633 4.471481 2.785105 4.861725 3.565305 4.517742 5.432681 4.430282 5.686263 4.805711 5.487928 6.263324 6.282161 6.078310 5.678202 4.771532 4.004897 4.099357 2.459152 3.093578 2.550115 3.737998 1.801111 0.000000 4.537597 10.339680 3.007011 5.433326 4.581132 2.195251 2.979404 4.368187 4.399591 5.435797 1.105803 3.415561 6.774433 2.132998 7.942945 4.220267 4.254345 3.473620 2.550191 9.269915 5.498971 5.529437 6.056745 3.958595 4.759425 2.312758 3.217075 2.351995 4.818675 4.586706 4.604422 4.813054 6.387258 5.656076 0.000000 3.626259 11.114249 3.423028 6.278376 4.300599 2.171794 4.079462 4.610034 5.454094 5.861566 1.107015 2.544808 7.654066 2.166443 8.731637 3.043926 3.371384 3.048015 3.148902 10.126994 4.119140 4.376957 4.688260 4.403395 4.831055 2.618426 4.448753 3.699373 4.649144 4.962305 5.491861 6.111562 6.726661 5.924610 1.765920 0.000000 6.375692 4.136303 4.569185 2.163421 6.299372 6.058218 4.235688 4.182449 2.816357 2.737576 6.807653 6.791164 1.122787 6.415408 2.191048 6.980337 7.733959 6.180927 6.760958 2.825612 8.035846 8.695869 8.827643 6.888701 6.638899 6.518804 4.768672 4.906267 4.832325 4.720017 2.669172 3.149737 3.035893 2.570656 7.064664 7.816235 0.000000 7.361968 4.090349 4.830921 2.096465 7.148025 6.237378 4.001239 4.581449 2.572304 3.404352 6.937375 7.247180 1.109081 6.750579 2.171217 7.742305 8.077429 6.886723 6.905124 2.725504 8.915868 9.203827 9.581522 7.187150 7.282624 6.433097 4.196846 4.632533 5.494688 4.778598 2.957237 2.292799 3.737516 3.730476 6.918756 8.008648 1.790977 0.000000 8.065793 2.656111 5.390494 2.702940 8.618110 6.654227 4.976665 4.473667 4.025056 3.382815 7.796763 7.346528 2.171607 7.992640 1.105140 7.975990 7.791442 8.086962 8.500627 2.165028 8.909681 8.738619 9.256878 9.039995 9.063061 6.631832 4.807495 5.940887 5.204500 4.260477 4.697249 4.118927 2.958027 4.122223 7.875534 8.740169 3.100189 2.547797 0.000000 7.316321 2.583479 5.309718 2.865217 8.027751 6.648470 5.291691 4.239335 4.275058 2.873930 7.827650 7.071145 2.198867 7.838367 1.105791 7.404497 7.617753 7.617716 8.490230 2.145769 8.197617 8.386333 8.652161 8.890428 8.637010 6.879534 5.442274 6.269015 4.680704 4.374152 4.596105 4.709499 2.194322 3.243664 8.142269 8.717853 2.524920 3.099388 1.782169 0.000000 5.085512 9.979465 3.745589 5.972142 6.920150 2.692263 4.687484 3.731120 5.967379 5.249667 3.792772 2.165198 7.412477 5.112222 7.891064 3.421849 1.096879 5.576572 6.294405 9.421287 3.897688 2.174133 3.431269 7.555467 7.779237 2.198753 4.455227 5.131061 3.496936 3.382010 6.474735 6.727328 5.579803 5.790362 4.191193 3.661339 7.885678 7.993226 7.592799 7.661818 0.000000 5.102924 10.944683 4.252013 6.117876 3.891161 4.016656 3.847837 5.732618 4.747494 6.370437 2.693161 5.183128 7.165306 2.168588 8.572752 5.546180 6.276443 3.406058 1.097104 9.680513 6.857001 7.464055 7.716141 2.176962 3.416946 4.428834 4.413214 2.792326 6.258104 6.195076 4.562512 4.917263 7.448936 6.313538 2.251950 3.287813 7.230294 7.108746 8.697293 8.902813 6.371913 0.000000 9.449154 2.137711 7.057214 4.140132 9.428750 8.460290 6.392206 6.433899 5.041471 5.093704 9.339868 9.294250 2.815228 9.209022 2.180821 9.760642 9.955542 9.223722 9.424738 1.112629 10.776484 10.947084 11.327237 9.647301 9.627032 8.576112 6.420840 7.121987 7.194590 6.465188 5.389847 4.780779 4.887642 5.431706 9.354149 10.378745 3.228233 2.533829 2.502065 3.077069 9.832884 9.641725 0.000000 8.754997 2.137408 6.944789 4.202463 8.808136 8.408629 6.585264 6.238997 5.179476 4.732712 9.306435 9.037257 2.781537 9.003525 2.181736 9.252179 9.791892 8.740363 9.335909 1.112803 10.155136 10.644512 10.809302 9.418655 9.136159 8.730659 6.866689 7.334032 6.794598 6.520205 5.223323 5.234061 4.450064 4.745785 9.521187 10.302990 2.598358 3.029125 3.092221 2.520013 9.863445 9.751503 1.803871 0.000000 2.761639 11.241665 5.265867 7.535016 5.204537 4.766289 6.709237 5.359681 7.457319 6.274509 5.171478 3.448339 8.611246 5.249686 9.252423 2.176545 3.896368 4.443447 6.589154 10.581858 1.095695 3.434776 2.175489 7.151440 6.506874 5.567330 7.314865 6.944403 4.447906 6.038764 7.190405 8.515934 6.644106 5.890710 6.255122 4.827078 8.414487 9.455920 9.545832 8.674362 4.993198 7.354190 11.279730 10.508119 0.000000 5.755909 11.339728 5.676347 7.836130 8.084008 4.709327 6.892473 5.392462 8.022621 6.778893 5.660035 3.462376 9.167650 6.756235 9.457905 3.930110 2.178603 6.829745 8.082067 10.964490 3.437170 1.095071 2.183106 9.209855 9.162193 4.580486 6.818687 7.359204 4.687574 5.217687 8.368889 8.913053 6.875253 7.125264 6.301126 5.216983 9.499561 9.923102 9.246255 8.976040 2.505818 8.338963 11.555023 11.324320 4.345424 0.000000 4.884652 11.909846 6.250845 8.480899 7.401297 5.474125 7.685889 6.038396 8.622657 7.195885 6.187004 3.950297 9.672860 6.807718 10.051365 3.448394 3.435606 6.392509 8.198890 11.475820 2.172564 2.184700 1.095368 9.043510 8.643187 5.846679 7.964551 8.072500 5.069237 6.307225 8.651818 9.648636 7.326906 7.156330 7.113862 5.678183 9.715824 10.544037 10.109663 9.418556 4.344889 8.737941 12.194242 11.602007 2.500750 2.526267 0.000000 5.684257 11.472506 5.737488 7.048433 3.410571 5.906901 5.362025 7.114318 5.647442 7.331644 4.716633 6.880569 7.715125 3.467477 9.237814 6.803301 8.172149 3.869663 2.191537 10.085722 8.033712 9.226291 9.163055 1.093849 2.183319 6.583871 6.198012 4.399961 7.574199 7.829091 5.001598 5.750607 8.428496 6.932531 4.640439 5.268894 7.442984 7.597179 9.623915 9.575240 8.475574 2.530301 10.031483 9.893025 8.229218 10.214240 10.110442 0.000000 4.670785 11.145447 5.908414 7.112024 2.086513 6.288780 6.003547 7.024126 6.004126 7.026176 5.423802 6.845584 7.602906 3.906232 9.036792 6.288188 8.247022 3.314271 3.427123 9.815963 7.306675 9.054238 8.634839 2.194856 1.095550 7.250749 7.062056 5.377053 7.212660 7.986465 5.043396 6.425794 8.025860 6.283643 5.839701 5.904265 7.014962 7.753310 9.655436 9.139449 8.827615 4.350607 9.989586 9.396109 7.195683 10.130956 9.452654 2.546855 0.000000 10.684410 0.990265 8.596535 5.786781 11.027681 9.969935 8.232333 7.652377 6.976965 6.282714 11.049514 10.530483 4.553201 10.976665 3.285920 10.897045 11.035266 10.810592 11.384173 2.030535 11.692483 11.814798 12.123940 11.615398 11.415048 10.093573 8.242935 9.094950 8.174222 7.636622 7.280681 6.943018 5.686085 6.572216 11.202776 12.014823 4.777802 4.703598 3.563309 3.505066 10.963095 11.699647 2.407294 2.413352 12.128513 12.323246 12.851231 12.100432 11.743983 0.000000 C20H25N3OS 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 0 330.29849999999976 AuxInfo=1/0/N:22,23,24,15,19,17,21,25,13,9,10,7,8,20,11,14,12,6,16,18,5,4,3,2,1/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,16.3,17.3,19.3,20.3,21.2/rA:50SONNN2CCCCCCC3CC3CC3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s7;s4s8;s6;s6;s4;s11;s13;s1s12;s12;s1s5s14;s14;s2s15;s16;s17;s21s22;s19;s5s24;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s17;s19;s20;s20;s21;s22;s23;s24;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2599057 0.1238455 0.0981779 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= 20910 NPrTT= 104795 LenC2= 17709 LenP2D= 54284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.83D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 293 293 293 293 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1412.77739771296 -1412.85799209440 -0.080594381437 -1413.13100014873 -0.273008054330 -1413.14020631859 -0.009206169862 -1413.16665413155 -0.026447812965 -1413.16935009011 -0.002695958558 -1413.16943826720 -0.000088177089 -1413.16945744648 -0.000019179274 -1413.16946096987 -0.000003523396 -1413.17004436227 -0.000583392400 -1413.17005091427 -0.000006552002 -1413.17004949817 0.000001416101 -1413.17005120043 -0.000001702255 -1413.17005123801 -0.000000037584 -1413.17005124016 -0.000000002150 -1413.17005124042 -0.000000000260 -1413.17005124045 -0.000000000034 -1413.17005124043 0.000000000019 -1413.17005124 18 1.406958376947e+03 -8.001788059922e+03 2.834549581174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 6.14D+02 1.13D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.20D+02 2.13D+00. 150 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 9.33D-01 8.01D-02. 150 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 5.07D-04 1.55D-03. 91 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 7.45D-08 1.79D-05. 8 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 4.54D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.22D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 702 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.312 25.044 325.754 7.376 -3.157 216.986 305.851 52.662 602.822 27.929 -14.313 474.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12860.300S 2017-11-15T05:24:42.000+01:00 -88.09327 -18.75364 -14.00035 -13.98999 -13.98256 -9.96947 -9.94259 -9.94203 -9.94079 -9.93863 -9.93253 -9.92397 -9.92231 -9.91574 -9.91570 -9.91529 -9.91314 -9.91312 -9.91297 -9.91266 -9.91164 -9.91040 -9.90995 -9.90829 -9.88490 -7.69448 -5.71811 -5.71182 -5.70415 -0.91823 -0.87393 -0.85740 -0.82379 -0.78928 -0.75010 -0.73183 -0.71349 -0.69841 -0.69512 -0.68461 -0.66802 -0.63707 -0.62592 -0.59635 -0.57415 -0.56773 -0.56436 -0.55170 -0.53684 -0.52277 -0.51661 -0.48802 -0.46993 -0.45380 -0.45232 -0.44664 -0.44100 -0.42578 -0.42400 -0.41569 -0.40833 -0.40551 -0.39810 -0.39570 -0.38730 -0.38297 -0.37510 -0.37347 -0.36269 -0.36112 -0.35515 -0.34915 -0.34184 -0.33466 -0.32950 -0.32771 -0.32110 -0.31636 -0.31283 -0.30186 -0.30018 -0.29090 -0.28612 -0.28001 -0.27837 -0.27124 -0.27074 -0.25087 -0.23649 -0.22827 -0.21290 -0.20725 -0.18507 -0.16556 -0.15973 -0.06080 -0.05294 -0.04501 -0.03950 0.02378 0.02663 0.04000 0.06980 0.07262 0.07876 0.08548 0.08799 0.09738 0.10197 0.10686 0.11023 0.11419 0.11931 0.12152 0.12740 0.13058 0.13186 0.13234 0.13712 0.14310 0.14653 0.15265 0.15467 0.15656 0.15959 0.16271 0.16667 0.17515 0.18186 0.18614 0.18839 0.19228 0.19433 0.19913 0.20346 0.20724 0.20881 0.21108 0.21762 0.21799 0.22298 0.22931 0.23606 0.24682 0.24920 0.25370 0.26233 0.26849 0.27521 0.28151 0.28254 0.29165 0.29640 0.29864 0.30110 0.30327 0.31281 0.31713 0.32400 0.33205 0.33908 0.34218 0.34515 0.34978 0.35107 0.35583 0.35678 0.36057 0.36538 0.37037 0.37503 0.37808 0.37994 0.38781 0.39090 0.40076 0.40448 0.40673 0.40999 0.41619 0.41924 0.42180 0.43351 0.43694 0.44378 0.45126 0.45607 0.46187 0.46476 0.47037 0.47583 0.48904 0.50481 0.51556 0.51774 0.52206 0.52967 0.53961 0.55762 0.56646 0.57266 0.57515 0.58418 0.59673 0.60349 0.61472 0.62035 0.63114 0.63972 0.65337 0.65942 0.66504 0.66986 0.69738 0.71607 0.72470 0.73191 0.74225 0.75719 0.76798 0.77573 0.78634 0.80921 0.83183 0.84301 0.85068 0.86059 0.88191 0.88822 0.89393 0.90597 0.90822 0.92427 0.92708 0.93005 0.93464 0.95091 0.97142 0.97209 0.97779 0.98780 0.99516 1.00726 1.01106 1.02634 1.03534 1.05416 1.05552 1.07524 1.08616 1.08887 1.10799 1.11387 1.12633 1.14108 1.14590 1.15346 1.16164 1.17736 1.19040 1.20198 1.21069 1.23309 1.24073 1.24860 1.26367 1.27749 1.31148 1.32051 1.35232 1.38479 1.39371 1.42375 1.49367 1.51616 1.54913 1.59527 1.66223 1.67053 5.14202 5.17818 5.33181 7.59634 22.32601 22.35673 22.48829 22.50167 22.53156 22.55428 22.56957 22.58185 22.60002 22.60645 22.63035 22.64748 22.66308 22.66885 22.67950 22.68775 22.70187 22.70953 22.73559 22.78887 31.53761 31.55557 31.56664 41.48736 191.87671 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 S O N N N C 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 H 0.224935 -0.451278 -0.098847 -0.069102 0.011606 -0.163587 -0.372930 -0.371150 -0.385801 -0.380418 -0.626178 0.594949 -0.320184 0.625968 -0.390066 -0.393961 -0.451392 -0.485481 -0.364818 -0.331156 -0.262324 -0.241692 -0.238895 -0.187245 -0.370173 0.196809 0.188470 0.218729 0.231043 0.187509 0.193564 0.201149 0.206742 0.194541 0.224429 0.253641 0.172252 0.194470 0.230061 0.222963 0.239694 0.239739 0.185228 0.185706 0.252761 0.231155 0.232596 0.230701 0.244052 0.341217 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 N N N C C C C C C C C C C C C C C C C C C C C 0.224935 -0.110061 -0.098847 -0.069102 0.011606 0.033221 0.034269 0.047402 0.008912 0.020865 -0.148108 0.594949 0.046538 0.625968 0.062958 -0.393961 -0.211697 -0.485481 -0.125080 0.039777 -0.009563 -0.010537 -0.006298 0.043456 -0.126121 0.00000 2.66745559e-01 6.21193802e-01 1.22032383e+00 2.26312407e+02 2.50441585e+01 3.25753825e+02 7.37637518e+00 -3.15678368e+00 2.16986061e+02 -6.7228 -0.0012 0.0010 0.0014 7.4033 9.9492 19.7686 29.1850 38.2388 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8751 29.0359 38.2305 48.6306 52.7013 62.4217 78.0504 103.3069 109.7045 131.3338 149.8138 178.6273 197.9101 210.4256 224.9365 244.4430 257.9249 267.2238 276.1963 281.7370 298.2608 321.7437 339.3011 358.7564 404.4405 423.8510 435.1718 441.8228 453.7376 466.9694 492.2763 496.7434 507.1544 542.9113 565.9945 602.9821 617.6810 638.7596 655.1749 684.3478 739.7936 747.2536 769.1292 770.1383 778.2642 785.4365 792.7779 804.1884 851.2536 853.0519 877.0122 879.5454 924.9266 936.9205 950.3483 954.8862 968.8604 972.9791 983.0655 986.5414 1011.1226 1023.1445 1028.7452 1035.1025 1051.1548 1051.4367 1056.4941 1064.9284 1072.6750 1090.4149 1114.4447 1122.8774 1125.9597 1132.6458 1143.0501 1148.6594 1166.4721 1172.8514 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