Gaussian 09 GINC-KIMIK2033 CBGUSER 000186142 EM64L-G09RevD.01 9-Oct-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 293.1934609999998 0 1 AuxInfo=1/0/N:19,20,17,18,14,15,13,10,9,12,11,16,8,7,6,5,3,4,2,1/E:(1,2)(3,4)(17,18)/CRV:16.1,19.4/rA:48SP4OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s7;s7;s8;s6;s6;s10s11;s9;s12s14;s1s8;s3;s4;s17;s18;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18062.inp" -scrdir="/scratch/" chk=000186142.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186142 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 16 3 4 5 17 18 7 11 12 8 9 21 10 16 22 14 23 24 13 25 26 13 27 28 15 29 30 31 32 15 33 34 35 36 37 38 19 39 40 20 41 42 43 44 45 46 47 48 2.0899 1.8443 1.65 1.6293 1.4773 1.4614 1.4668 1.5095 1.5018 1.5029 1.5573 1.5448 1.1275 1.5396 1.5263 1.1266 1.5315 1.1079 1.1123 1.5311 1.1079 1.1053 1.5351 1.112 1.1115 1.5357 1.1122 1.1114 1.1085 1.105 1.5316 1.1053 1.1068 1.109 1.1043 1.1135 1.1079 1.5159 1.1185 1.1077 1.5165 1.1075 1.1073 1.0955 1.0991 1.0988 1.0951 1.0983 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 7 7 11 6 6 6 8 8 9 7 7 7 10 10 16 7 7 7 14 14 23 8 8 8 13 13 25 6 6 6 13 13 27 6 6 6 15 15 29 10 10 10 11 11 31 9 9 9 15 15 33 12 12 12 14 14 35 1 1 1 8 8 37 3 3 3 19 19 39 4 4 4 20 20 41 17 17 17 43 43 44 18 18 18 46 46 47 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 3 4 5 4 5 5 17 18 11 12 12 8 9 21 9 21 21 10 16 22 16 22 22 14 23 24 23 24 24 13 25 26 25 26 26 13 27 28 27 28 28 15 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 8 37 38 37 38 38 19 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 102.4221 101.4433 105.3948 113.3823 101.0178 117.9554 115.7286 115.4982 117.7035 111.9305 111.2842 108.874 108.5195 108.5602 110.8867 110.2871 109.4624 109.1162 111.0078 113.3515 106.4978 111.533 107.4616 106.5836 111.8947 109.4207 110.3675 109.2932 109.4986 106.1989 109.6287 110.9648 110.2887 109.5624 110.293 106.0521 109.8222 107.6268 112.9072 109.4199 109.9111 107.0464 110.3258 107.543 112.692 109.2561 109.8814 107.0136 110.1236 110.1856 110.5734 109.5949 109.9246 106.369 109.9185 110.4993 109.7429 110.5475 110.3195 105.7401 110.5874 109.3397 109.9005 109.604 110.8513 106.4625 111.567 111.0763 105.1728 111.2559 110.9204 106.571 103.525 108.9121 109.0957 112.1036 112.3944 110.5069 103.1059 106.7577 111.2964 112.2698 112.0997 110.9356 111.5328 111.0736 111.1514 108.1168 108.2706 106.4966 111.6831 111.4706 110.6567 108.3904 108.1471 106.2802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 7 7 7 16 16 16 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 3 3 3 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 16 16 16 3 3 3 4 4 4 17 17 17 18 18 18 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 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 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 3 4 5 8 37 38 17 17 17 18 18 18 19 39 40 20 41 42 8 9 21 8 9 21 13 27 28 13 27 28 15 29 30 15 29 30 10 16 22 10 16 22 10 16 22 14 23 24 14 23 24 14 23 24 13 25 26 13 25 26 13 25 26 1 37 38 1 37 38 1 37 38 15 33 34 15 33 34 15 33 34 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 14 35 36 14 35 36 14 35 36 12 35 36 12 35 36 12 35 36 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -125.7838 129.2658 1.7051 109.7854 -14.9722 -129.8828 94.7404 -156.8776 -29.7196 66.5786 -38.6848 -167.2914 -179.8165 -60.3765 60.3198 156.3232 -85.2221 35.9689 -58.7844 -178.665 61.4755 179.1361 59.2555 -60.604 60.4223 179.4591 -62.6244 -176.1292 -57.0924 60.8242 -60.2904 -179.3647 62.9378 175.8764 56.8021 -60.8954 56.9155 -176.6401 -59.762 175.7126 -57.843 59.0351 -64.2258 62.2186 179.0967 -57.3197 63.9629 -179.5229 -176.0919 -54.8093 61.7049 63.638 -175.0794 -58.5652 -57.0776 64.0769 -178.7069 175.4792 -63.3664 53.8498 59.0066 -179.8389 -62.6227 -74.542 50.1151 168.5606 51.6241 176.2813 -65.2733 168.6302 -66.7126 51.7328 55.8341 -66.444 177.3319 -65.5221 172.1998 55.9757 178.5329 56.2548 -59.9693 57.4335 -63.5811 179.1149 -64.5634 174.4221 57.1181 179.0603 58.0458 -59.2583 -58.8098 62.5578 179.1239 -176.7393 -55.3717 61.1944 65.984 -172.6485 -56.0824 57.5106 -63.2649 -179.7819 175.5375 54.762 -61.755 -67.339 171.8856 55.3686 -55.0691 65.549 -177.2208 67.1805 -172.2015 -54.9713 -176.2215 -55.6035 61.6268 -179.7924 -59.1093 59.2748 62.9818 -176.3351 -57.951 -62.2089 58.4741 176.8583 169.6748 -68.9113 49.1372 55.1405 176.5544 -65.3971 -70.5228 50.8911 168.9396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17020 NPrTT= 82312 LenC2= 15145 LenP2D= 45807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.20D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00443 0.00468 0.00511 0.00557 0.00561 0.00592 0.00600 0.00620 0.00713 0.00859 0.01095 0.01211 0.01821 0.01950 0.02347 0.02457 0.02627 0.03028 0.03607 0.03922 0.03999 0.04319 0.04344 0.04533 0.04822 0.04908 0.04941 0.05089 0.05181 0.05303 0.05487 0.05546 0.05584 0.05641 0.05656 0.05690 0.05703 0.05788 0.05807 0.05818 0.05878 0.05975 0.06048 0.06522 0.06992 0.07309 0.07796 0.07805 0.07921 0.08017 0.08269 0.08468 0.09087 0.09244 0.09994 0.10547 0.10956 0.11063 0.11167 0.11822 0.11993 0.12079 0.13084 0.13149 0.13359 0.13581 0.14013 0.14414 0.14955 0.15172 0.15834 0.15980 0.15997 0.16003 0.16018 0.16156 0.16291 0.17508 0.18822 0.19737 0.20158 0.20819 0.21367 0.22015 0.22846 0.23527 0.23681 0.23903 0.25436 0.25574 0.26645 0.27375 0.28096 0.28493 0.28606 0.28639 0.28913 0.30265 0.30506 0.30766 0.30777 0.31094 0.31345 0.31390 0.31700 0.31885 0.32375 0.32391 0.32426 0.32446 0.32612 0.32719 0.32758 0.32781 0.32828 0.32839 0.32870 0.32888 0.32914 0.32943 0.33077 0.33109 0.33147 0.33216 0.33282 0.33611 0.33796 0.33844 0.34050 0.34214 0.34316 0.36517 0.37082 0.40054 0.43068 0.45747 0.73525 RFO step: Lambda=-2.16420860D-07. 1 2 3 0.00195381 0.00000141 0.00000000 0.00000082 0.00000005 0.00000005 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 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 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0.00005 -0.00003 -0.00005 0.00003 -0.00005 -0.00007 0.00001 -0.00007 -0.00009 -0.00002 0.00003 0.00004 0.00003 0.00007 0.00008 -0.00001 0.00003 0.00004 -0.00003 -0.00008 -0.00008 0.00003 -0.00003 -0.00003 -0.00001 -0.00007 -0.00007 -0.00010 -0.00006 -0.00007 -0.00003 0.00001 0.00000 -0.00022 -0.00018 -0.00019 -0.00037 -0.00031 -0.00037 -0.00021 -0.00015 -0.00022 -0.00047 -0.00041 -0.00047 4.36509 3.63929 3.28013 3.24490 3.00576 2.82081 2.82739 2.83170 2.80616 2.81033 2.94444 2.92718 2.12672 2.92588 2.91111 2.10404 2.91687 2.09597 2.08769 2.91023 2.09882 2.09372 2.90351 2.09118 2.12367 2.90607 2.09154 2.12504 2.09215 2.09165 2.91349 2.10018 2.09043 2.09222 2.09253 2.08474 2.08374 2.88216 2.09402 2.09075 2.88198 2.09387 2.08783 2.08978 2.08425 2.08489 2.08995 2.08402 2.08407 1.69885 1.79637 1.90068 1.98172 1.72965 2.05771 1.97333 2.06333 2.08733 1.96958 1.95809 1.91805 1.91714 1.91476 1.91106 1.94435 1.88121 1.89470 1.95480 1.99529 1.85092 1.93611 1.87831 1.83868 1.95993 1.88538 1.92299 1.90478 1.91135 1.87735 1.93522 1.90257 1.91442 1.90916 1.93478 1.86614 1.94352 1.88272 1.94024 1.92404 1.90186 1.87009 1.95636 1.88048 1.93492 1.92402 1.89797 1.86814 1.91344 1.91865 1.93125 1.90241 1.91598 1.88168 1.92135 1.91117 1.92161 1.90623 1.93831 1.86416 1.91436 1.90356 1.91179 1.91354 1.93929 1.88072 1.96835 1.85046 1.82823 1.97571 1.92670 1.90696 1.85248 1.89933 1.89916 1.95243 1.95225 1.90626 1.84655 1.89896 1.89415 1.95126 1.95897 1.91132 1.91547 1.93106 1.93413 1.89344 1.89320 1.89562 1.91442 1.93042 1.93313 1.89438 1.89613 1.89454 -2.44231 2.01727 -0.19811 2.18705 0.01567 -2.00018 1.25179 -3.07797 -0.94417 0.87890 -0.99060 3.09907 -3.13774 -1.03376 1.04178 -3.07719 -0.97814 1.10038 -0.98002 -3.12288 1.08262 3.12500 0.98214 -1.09554 1.04280 -3.12698 -1.08149 -3.04056 -0.92716 1.11834 -1.02667 3.13670 1.09785 3.05020 0.93038 -1.10847 0.92195 -3.14010 -1.12229 3.04725 -1.01480 1.00301 -1.15907 1.06206 3.07987 -0.95658 1.14476 -3.09225 -3.08326 -0.98192 1.06426 1.13113 -3.05071 -1.00453 -0.93049 1.17223 -3.07312 3.10017 -1.08030 0.95753 1.09724 -3.08323 -1.04540 -1.14164 0.95935 3.10320 1.08906 -3.09314 -0.94928 3.11662 -1.06558 1.07828 0.95518 -1.14076 3.09783 -1.13490 3.05235 1.00775 3.09742 1.00149 -1.04312 0.95398 -1.13698 3.06973 -1.14481 3.04741 0.97094 3.08478 0.99382 -1.08265 -1.00797 1.09290 -3.13290 -3.09703 -0.99616 1.06123 1.13846 -3.04386 -0.98647 0.99591 -1.09997 3.12872 3.09053 0.99464 -1.05985 -1.14962 3.03767 0.98318 -0.94962 1.14018 -3.06595 1.14931 -3.04408 -0.96703 -3.08242 -0.99262 1.08443 -3.13503 -1.04614 1.05762 1.07891 -3.11538 -1.01162 -1.06609 1.02281 3.12656 -3.13434 -1.04535 1.05597 1.08431 -3.10988 -1.00857 -1.07145 1.01755 3.11886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000019 0.008214 0.001954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.332941e-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 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 16 3 4 5 17 18 7 11 12 8 9 21 10 16 22 14 23 24 13 25 26 13 27 28 15 29 30 31 32 15 33 34 35 36 37 38 19 39 40 20 41 42 43 44 45 46 47 48 2.3097 1.9258 1.7357 1.7171 1.5907 1.4926 1.496 1.4985 1.4849 1.4872 1.5582 1.549 1.1254 1.5484 1.5406 1.1134 1.5436 1.1091 1.1048 1.54 1.1107 1.1079 1.5364 1.1066 1.1238 1.5378 1.1068 1.1245 1.1071 1.1069 1.5417 1.1114 1.1062 1.1072 1.1073 1.1032 1.1027 1.5252 1.1081 1.1064 1.5251 1.108 1.1049 1.1059 1.1029 1.1033 1.1059 1.1028 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 2 1 1 1 3 3 4 2 2 7 7 11 6 6 6 8 8 9 7 7 7 10 10 16 7 7 7 14 14 23 8 8 8 13 13 25 6 6 6 13 13 27 6 6 6 15 15 29 10 10 10 11 11 31 9 9 9 15 15 33 12 12 12 14 14 35 1 1 1 8 8 37 3 3 3 19 19 39 4 4 4 20 20 41 17 17 17 43 43 44 18 18 18 46 46 47 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 3 4 5 4 5 5 17 18 11 12 12 8 9 21 9 21 21 10 16 22 16 22 22 14 23 24 23 24 24 13 25 26 25 26 26 13 27 28 27 28 28 15 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 8 37 38 37 38 38 19 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 97.3499 102.936 108.9002 113.5392 99.0943 117.8887 113.0745 118.2449 119.6085 112.8519 112.1947 109.8929 109.8412 109.7031 109.4938 111.4092 107.7871 108.56 112.0048 114.3316 106.0453 110.9292 107.6127 105.3469 112.2989 108.0258 110.1813 109.136 109.5029 107.5664 110.8821 109.0059 109.6879 109.3859 110.8553 106.9242 111.3568 107.8702 111.1686 110.2398 108.9686 107.1474 112.089 107.7421 110.8629 110.2395 108.7478 107.037 109.6298 109.9316 110.651 109.0073 109.7735 107.8114 110.0879 109.4977 110.0988 109.221 111.0585 106.8083 109.6834 109.0689 109.5365 109.639 111.1118 107.7572 112.7672 106.0239 104.75 113.2036 110.3947 109.2647 106.1367 108.8293 108.8225 111.864 111.8528 109.2151 105.8022 108.8093 108.5348 111.7968 112.2301 109.5067 109.7469 110.6407 110.8152 108.4849 108.4755 108.6135 109.6843 110.6027 110.7648 108.5405 108.6398 108.5507 -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 = -0.0001|-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 = -0.0001|-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 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 16 16 16 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 6 6 6 9 9 9 21 21 21 6 6 6 8 8 8 21 21 21 7 7 7 16 16 16 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 3 3 3 39 39 39 40 40 40 4 4 4 41 41 41 42 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 16 16 16 3 3 3 4 4 4 17 17 17 18 18 18 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 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 15 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 3 4 5 8 37 38 17 17 17 18 18 18 19 39 40 20 41 42 8 9 21 8 9 21 13 27 28 13 27 28 15 29 30 15 29 30 10 16 22 10 16 22 10 16 22 14 23 24 14 23 24 14 23 24 13 25 26 13 25 26 13 25 26 1 37 38 1 37 38 1 37 38 15 33 34 15 33 34 15 33 34 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 14 35 36 14 35 36 14 35 36 12 35 36 12 35 36 12 35 36 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -139.9555 115.5635 -11.3791 125.3592 0.9501 -114.5544 71.7592 -176.3182 -54.0565 50.2495 -56.8743 177.457 -179.7059 -59.158 59.7631 -176.3035 -56.034 63.0604 -56.1466 -178.9266 62.0333 179.0524 56.2724 -62.7676 59.7531 -179.1585 -61.9618 -174.2007 -53.1123 64.0843 -58.829 179.7152 62.898 174.7529 53.2971 -63.52 52.8141 -179.9156 -64.3031 174.581 -58.1487 57.4639 -66.4172 60.8531 176.4657 -54.802 65.5992 -177.1582 -176.649 -56.2478 60.9949 64.8112 -174.7876 -57.5449 -53.3073 67.1672 -176.0728 177.6178 -61.9077 54.8523 62.8649 -176.6606 -59.9006 -65.4382 54.9344 177.7785 62.3825 -177.245 -54.4009 178.5435 -61.0839 61.7602 54.7246 -65.3647 177.4919 -65.0323 174.8784 57.735 177.4643 57.375 -59.7684 54.6575 -65.1543 175.8735 -65.5911 174.5971 55.6249 176.7443 56.9325 -62.0397 -57.7558 62.6199 -179.4994 -177.4485 -57.0729 60.8079 65.2283 -174.3961 -56.5154 57.0628 -63.0253 179.2606 177.0729 56.9848 -60.7294 -65.8679 174.0441 56.3299 -54.4076 65.3324 -175.6615 65.8489 -174.4111 -55.405 -176.6089 -56.8689 62.1371 -179.6184 -59.936 60.6011 61.8186 -178.499 -57.9619 -61.0697 58.6127 179.1498 -179.5635 -59.8759 60.5239 62.1381 -178.1743 -57.7745 -61.3627 58.3248 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.1934609999998 AuxInfo=1/0/N:19,20,17,18,14,15,13,10,9,12,11,16,8,7,6,5,3,4,2,1/E:(1,2)(3,4)(17,18)/CRV:16.1,19.4/rA:48SP4OOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s7;s7;s8;s6;s6;s10s11;s9;s12s14;s1s8;s3;s4;s17;s18;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.089854 0.000000 2.908336 1.650040 0.000000 2.971533 1.629314 2.530788 0.000000 3.000099 1.477338 2.681537 2.631926 0.000000 4.735470 5.416672 5.432785 7.005603 5.215482 0.000000 3.411667 3.963603 4.207607 5.549601 3.754235 1.509466 0.000000 2.792929 4.036310 4.665989 5.414976 4.012720 2.489343 1.557269 0.000000 4.103112 4.026886 4.514587 5.596491 3.253336 2.479803 1.544822 2.545544 0.000000 3.100341 4.799681 5.146973 6.028018 5.166103 2.927406 2.552384 1.539641 3.913346 0.000000 4.920360 5.987474 5.825817 7.474296 6.121767 1.501811 2.495443 2.927147 3.837852 2.513546 0.000000 5.724169 5.967855 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AuxInfo=1/0/N:14,15,13,10,9,12,11,16,8,7,6,1;19,20,17,18,5,3,4,2/E:;(1,2)(3,4)(6,7)/CRV:12.1;5.1/rA:48S1POOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s8;s6;s6;s10s11;s9;s12s14;s1s8;s3;s4;s17;s18;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309716 0.000000 3.184722 1.735721 0.000000 3.294349 1.717134 2.627444 0.000000 3.286298 1.590694 2.850610 2.760418 0.000000 4.741839 5.883598 6.296020 7.493263 5.673667 0.000000 3.412511 4.405915 4.966096 6.009535 4.223767 1.498476 0.000000 2.894524 4.355420 5.324094 5.701622 4.285163 2.501677 1.558189 0.000000 4.054003 4.228668 4.858498 5.871638 3.528884 2.491979 1.549001 2.566989 0.000000 3.305039 5.301301 6.107771 6.485817 5.573679 2.933926 2.575525 1.548361 3.946247 0.000000 4.967778 6.559651 6.905330 8.057888 6.643674 1.484940 2.485709 2.926965 3.838747 2.514384 0.000000 5.672390 6.465160 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3.486647 2.742305 3.726605 5.999927 5.195726 7.235515 2.502527 3.109071 1.786142 0.000000 2.827350 4.989332 5.570498 6.118651 5.559084 3.361866 2.869133 2.179690 4.308411 1.110650 2.796182 4.569477 2.177314 5.369710 5.619558 2.793490 5.462309 6.306475 6.554889 7.608657 2.692910 3.082635 4.772204 4.523099 0.000000 3.620628 5.678921 6.675698 6.640885 5.970150 3.933480 3.529816 2.186512 4.743736 1.107940 3.487622 5.379881 2.194103 6.060586 6.273102 2.746068 6.759071 6.965193 8.010630 8.067687 3.860449 2.490965 4.815205 4.962092 1.782557 0.000000 6.073511 7.622925 7.909667 9.147367 7.638031 2.106682 3.422778 3.932463 4.598341 3.482571 1.106603 2.593868 2.182116 4.878593 4.012899 5.423313 7.123954 9.620818 8.053138 11.029297 3.751475 4.121331 4.769359 5.530297 3.810204 4.342979 0.000000 4.712587 6.349117 6.456952 7.814975 6.665895 2.161761 2.785460 3.341016 4.207781 2.791714 1.123800 2.741797 2.178553 4.583424 4.193083 4.572956 5.721452 8.129143 6.572544 9.576256 2.589196 3.999266 4.742559 4.896819 2.608196 3.812483 1.794659 0.000000 6.622882 7.547709 7.629474 9.228376 7.277235 2.107098 3.417004 4.608100 3.911733 4.871136 2.594054 1.106798 4.004237 3.485726 2.183463 5.967847 6.565892 9.914967 7.413713 11.362977 3.749042 4.738738 4.138870 4.955891 5.163864 5.869679 2.262153 3.007603 0.000000 5.488789 6.249700 6.064522 7.925528 6.196515 2.160409 2.778750 4.209264 3.333700 4.575293 2.733406 1.124514 4.183233 2.797588 2.177385 5.289005 4.907457 8.522415 5.655130 10.011283 2.584351 4.714041 4.021091 4.146507 4.533354 5.675018 2.996715 2.560922 1.794114 0.000000 5.389475 7.147623 7.944968 8.452812 7.082655 2.760373 3.375120 2.829921 4.539963 2.181705 2.166654 4.089112 1.107117 5.500397 5.101707 4.227870 7.584681 8.978053 8.796552 10.207124 4.066416 2.609134 4.366160 5.262964 3.094883 2.514767 2.487951 3.091527 4.166296 4.712155 0.000000 5.285390 7.342117 7.896999 8.557810 7.649403 3.448059 3.978931 3.509457 5.440311 2.190693 2.176339 4.603133 1.106856 6.292460 5.920947 4.727525 7.535046 8.796482 8.554401 10.068394 4.212248 3.803220 5.586889 6.061877 2.496125 2.558111 2.523722 2.484748 4.654566 4.844638 1.788998 0.000000 4.947420 4.703922 4.534382 6.394515 4.260558 3.367897 2.856754 4.299963 2.182395 5.363582 4.569319 2.799625 5.613613 1.111364 2.177210 4.749430 3.400882 7.297776 4.391030 8.687501 2.677783 4.752904 3.093858 2.493833 5.364207 6.340790 5.164422 4.534443 3.814458 2.614446 6.013559 6.520767 0.000000 5.862845 5.358553 5.575431 6.969407 4.388592 3.946480 3.523542 4.747085 2.186280 6.062045 5.388150 3.490612 6.273414 1.106210 2.196878 5.157509 4.706736 8.117734 5.800421 9.367383 3.851180 4.809758 2.499330 2.515940 6.346853 6.910700 5.879201 5.682385 4.346390 3.816425 6.374789 7.303563 1.780406 0.000000 6.663078 6.971310 7.313391 8.644383 6.198896 2.780527 3.376536 4.563022 2.810732 5.509610 4.107264 2.168682 5.110155 2.179481 1.107162 5.624034 6.376311 9.652764 7.448763 10.979710 4.065820 4.361376 2.628894 3.818498 6.026530 6.381398 4.186197 4.730236 2.489712 3.091486 4.971823 6.075139 3.092553 2.513678 0.000000 6.984524 7.107142 7.015367 8.815270 6.523253 3.457115 3.972391 5.450045 3.501357 6.289405 4.603348 2.174835 5.915599 2.198387 1.107314 6.406557 5.810545 9.720327 6.580741 11.120941 4.202320 5.572193 3.827457 4.344269 6.521794 7.300124 4.654260 4.846511 2.521188 2.478212 6.062290 6.763968 2.501417 2.569539 1.788787 0.000000 2.469524 2.809672 4.260143 3.987841 2.379727 4.254954 2.870458 2.220251 2.753770 3.527212 5.027699 5.261411 4.752311 4.193200 5.254688 1.103168 4.589169 5.020243 6.098325 6.093611 3.193160 2.506085 2.949451 2.122917 3.822707 3.767366 6.036484 5.285267 6.217809 5.522751 4.951284 5.664404 4.466315 4.595969 5.435356 6.238827 0.000000 2.450685 3.830764 5.260791 4.597990 3.939495 4.684447 3.550379 2.184756 4.075256 2.749479 4.966756 5.981873 4.178009 5.576787 6.354081 1.102664 5.730031 5.231523 7.143127 6.193768 3.850174 2.469222 4.158308 3.747428 3.093646 2.487112 5.980685 5.227553 6.788799 6.249800 4.380862 4.868706 5.840502 6.153025 6.482365 7.399867 1.798757 0.000000 3.157631 2.988531 2.126814 4.428685 3.685431 4.650506 3.598387 4.405429 3.799916 5.047142 5.189538 4.701322 5.841466 3.901076 4.913427 4.206188 1.108122 4.843473 2.193862 6.336829 2.615701 5.354633 4.889246 3.437807 4.480248 5.884447 6.098330 4.635997 5.719992 4.052126 6.625104 6.478362 3.053884 4.559740 5.830572 5.331893 4.237491 5.189513 0.000000 4.210844 2.992645 2.125422 4.385304 3.085378 5.429924 4.323177 5.238560 3.823950 6.252572 6.335130 5.276151 7.047699 3.616926 4.937104 4.878871 1.106375 5.175510 2.192388 6.499229 3.666357 5.966486 4.824363 3.224069 5.907458 7.052131 7.185123 5.991108 6.340873 4.792869 7.652270 7.841621 2.775727 3.836023 5.781055 5.219166 4.483636 5.891513 1.805267 0.000000 3.025737 2.979591 3.462999 2.129453 4.415946 7.742804 6.380493 5.847800 6.746004 6.120030 7.915218 8.550325 7.580665 7.712656 8.882503 4.571513 4.763760 1.108023 5.483191 2.192845 5.795405 6.675322 7.420175 5.948384 5.508167 6.137920 9.011846 7.508021 9.536715 8.211475 8.272294 7.973062 7.300132 8.200881 9.474938 9.622953 4.754136 4.624790 4.799714 5.476139 0.000000 3.977710 3.029075 2.697420 2.123564 4.469108 8.323397 6.948723 6.791953 7.090299 7.246860 8.648430 8.855826 8.607648 7.751964 9.025630 5.607632 4.076522 1.104863 4.419572 2.195820 6.216993 7.666838 7.899788 6.219575 6.577812 7.478415 9.718582 8.138832 9.891761 8.373363 9.352939 9.066578 7.150433 8.127249 9.738056 9.601691 5.573241 5.932727 4.476198 4.811427 1.807210 0.000000 5.605407 4.913704 3.387727 6.007554 5.496022 6.551451 5.800348 6.853805 5.744879 7.455371 7.098269 6.083042 8.033896 5.215742 6.076508 6.725421 2.165399 6.253147 1.105863 7.598452 4.850065 7.747232 6.831675 5.447693 6.830110 8.353995 7.802137 6.412331 6.961648 5.199469 8.842334 8.593416 4.120861 5.617208 7.123443 6.033805 6.629284 7.715694 2.544218 2.538290 6.486908 5.507632 0.000000 5.617150 4.319783 2.657400 5.007426 4.977394 7.584925 6.554976 7.367761 6.308102 8.106298 8.226081 7.329400 8.948914 6.011143 7.162804 6.863624 2.174563 5.242987 1.102936 6.398085 5.671204 8.236903 7.339338 5.708814 7.492921 8.862340 9.055752 7.617253 8.310786 6.585047 9.717698 9.561114 5.022103 6.220141 8.113653 7.241003 6.608455 7.759592 3.107824 2.534803 5.747184 4.417741 1.792435 0.000000 4.889122 4.323863 2.665749 5.054363 5.372251 7.050104 6.104524 6.806880 6.293357 7.226092 7.384741 6.926110 8.040452 6.182363 7.142593 6.410561 2.177016 4.928370 1.103267 6.244916 5.060230 7.810099 7.381818 5.832463 6.438346 7.974431 8.223677 6.610345 7.846199 6.066245 8.937352 8.487316 5.176438 6.684975 8.145305 7.316706 6.449389 7.249922 2.534660 3.108103 5.121662 4.063659 1.792597 1.791773 0.000000 5.545950 4.912033 5.139326 3.386322 6.144376 10.241647 8.842315 8.316627 9.032312 8.625482 10.457262 10.988630 10.104517 9.918583 11.199699 6.944810 6.575379 2.164559 6.952141 1.105948 8.257134 9.067525 9.674476 8.120079 8.026286 8.547833 11.553177 10.026923 12.003673 10.611687 10.768259 10.465905 9.455355 10.259173 11.797485 11.881035 6.954531 6.881070 6.901911 7.233522 2.544239 2.543938 8.042019 6.867967 6.531233 0.000000 5.656283 4.316646 4.603338 2.651617 5.240766 10.100160 8.630298 8.255679 8.510407 8.874564 10.566072 10.738282 10.346771 9.297264 10.702683 6.827378 6.080705 2.173891 6.527769 1.102817 8.121520 8.916742 9.114589 7.491992 8.402865 8.896349 11.663186 10.227154 11.808961 10.418129 10.927201 10.877935 8.864532 9.456461 11.263509 11.336980 6.554620 6.899878 6.630123 6.510014 3.106563 2.537158 7.628969 6.238011 6.372822 1.793033 0.000000 5.037549 4.283611 5.085187 2.659539 5.198657 9.630770 8.183404 7.505138 8.228985 7.988176 9.978561 10.488960 9.515804 9.265095 10.583124 6.014020 6.556020 2.175962 7.281635 1.102849 7.805248 8.088518 8.707183 7.271624 7.600372 7.812877 11.084700 9.734831 11.514600 10.288006 10.025425 9.991057 8.984389 9.520229 11.039118 11.354417 5.882197 5.825388 6.849088 7.011023 2.531347 3.109050 8.355054 7.230883 7.085515 1.794176 1.790630 0.000000 0.4299623 0.1625934 0.1389427 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 82312 LenC2= 14822 LenP2D= 44214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.28D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 259 260 260 261 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1568.06894130759 -1567.86441108226 0.204530225332 -1568.42488730062 -0.560476218362 -1568.52509599540 -0.100208694781 -1568.69917763594 -0.174081640546 -1568.71207326497 -0.012895629025 -1568.71435027146 -0.002277006490 -1568.71445542398 -0.000105152523 -1568.71446185205 -0.000006428072 -1568.71391406815 0.000547783899 -1568.71391479695 -0.000000728794 -1568.71391494008 -0.000000143129 -1568.71391532640 -0.000000386325 -1568.71391534722 -0.000000020822 -1568.71391534903 -0.000000001808 -1568.71391534936 -0.000000000325 -1568.71391534941 -0.000000000051 -1568.71391534934 0.000000000072 -1568.71391535 18 1.563614499483e+03 -7.986917404035e+03 2.706683430817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.71867286e-02 -5.56005529e-02 -1.25394923e+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 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009816491 -0.046533071 -0.024198462 0.020603017 -0.038345853 -0.039368989 0.013428694 0.017081238 -0.023889124 0.029536256 -0.002719584 0.010637756 -0.046076082 0.067889047 0.092078562 0.008500266 0.004739404 -0.014929819 -0.013361775 -0.003275819 0.007850433 -0.006977930 0.000202601 -0.000426845 0.009249225 -0.001143215 0.005812337 -0.003834873 -0.004437900 -0.001388113 -0.011646463 -0.000752984 0.009589548 -0.011870118 -0.004567395 0.008675668 -0.004543529 -0.003000557 -0.004635026 -0.000327213 0.004951682 0.006656784 -0.004106519 0.004592427 -0.001341523 -0.012762690 -0.001656056 0.022956365 -0.002750228 0.008161517 -0.013149375 0.015860671 -0.008861228 -0.001152233 0.000333012 0.003487010 -0.005599975 0.007941943 -0.001166710 0.001600057 -0.008244680 -0.004913289 0.002191560 0.006594950 0.002467550 -0.005032471 -0.002527599 -0.001361735 -0.002488915 -0.003505856 0.002706750 -0.004850543 0.000418866 0.001951083 0.001117793 -0.000090654 -0.001901222 0.001771976 0.002846251 0.000732006 0.001343376 0.005416454 0.001696275 -0.001804939 0.002932582 -0.001469163 0.000365175 0.005617103 -0.000506061 -0.003138533 0.000823573 0.002041466 0.000299715 0.000639616 -0.000302782 -0.002332340 0.001167269 -0.000029419 -0.002570864 0.000044051 0.000243874 0.000220944 0.001043251 -0.001682075 -0.001087796 0.000332754 0.002195173 -0.001853488 0.004647971 -0.004132618 -0.006874183 -0.000565798 0.001472594 -0.003089432 0.009689687 0.007587897 -0.000265097 -0.002854656 -0.000768925 -0.000913335 0.001497830 0.000379454 -0.003218290 -0.000729005 -0.002194731 0.002542006 -0.004389491 0.004744614 -0.001581124 0.002534559 0.002205581 0.002589461 -0.002343757 -0.003478981 -0.001206509 0.003937309 -0.003104966 -0.005036735 -0.000843490 0.003973940 -0.001754675 -0.001468261 -0.003196846 0.000879240 0.092078562 0.013728477 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1568.76380326022 -1568.76387103013 -0.000067769914 -1568.76387013785 0.000000892279 -1568.76373752120 0.000132616655 -1568.76373454801 0.000002973193 -1568.76373833282 -0.000003784819 -1568.76373833307 -0.000000000243 -1568.76373835177 -0.000000018707 -1568.76373835324 -0.000000001467 -1568.76373835341 -0.000000000165 -1568.76373835344 -0.000000000031 -1568.76373835 11 1.562309738843e+03 -7.801446110996e+03 2.614908255551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.097113 -76.501160 -18.797762 -18.797587 -18.756682 -13.980232 -9.962268 -9.960536 -9.931359 -9.918967 -9.911076 -9.909989 -9.907794 -9.898387 -9.895065 -9.891736 -9.889018 -9.884833 -9.883985 -9.876802 -7.697216 -6.471574 -5.720338 -5.716073 -5.706735 -4.688009 -4.687938 -4.686914 -0.970161 -0.931553 -0.887473 -0.837820 -0.746828 -0.721419 -0.704900 -0.690729 -0.690061 -0.675234 -0.644568 -0.601966 -0.581236 -0.566081 -0.559116 -0.556481 -0.533518 -0.518975 -0.489276 -0.486793 -0.467116 -0.439381 -0.431210 -0.429468 -0.420338 -0.417655 -0.406687 -0.397821 -0.384692 -0.383298 -0.380993 -0.372940 -0.371386 -0.365395 -0.355088 -0.348887 -0.346527 -0.343522 -0.338812 -0.331020 -0.326912 -0.320307 -0.317794 -0.309916 -0.306254 -0.299593 -0.295183 -0.292665 -0.282742 -0.275939 -0.273156 -0.263461 -0.256142 -0.252741 -0.249388 -0.245328 -0.242597 -0.218678 -0.158711 -0.095630 -0.019469 -0.001412 0.004088 0.042585 0.071680 0.080336 0.085310 0.088691 0.094508 0.098542 0.100448 0.105543 0.108770 0.113672 0.116010 0.121002 0.127331 0.131332 0.139975 0.145191 0.148175 0.155676 0.161128 0.163581 0.164775 0.165512 0.169032 0.170490 0.173088 0.174744 0.179313 0.182164 0.186765 0.189495 0.190395 0.192044 0.195361 0.199907 0.206388 0.213718 0.218327 0.224981 0.227664 0.238314 0.244872 0.249945 0.254247 0.260620 0.263989 0.270031 0.270850 0.274426 0.280061 0.283361 0.289081 0.290263 0.292286 0.304462 0.306885 0.321444 0.328399 0.334982 0.345043 0.346524 0.353303 0.358349 0.367960 0.372205 0.376309 0.389356 0.397607 0.413259 0.415880 0.421549 0.433251 0.444643 0.445419 0.462838 0.471995 0.480917 0.486408 0.499556 0.505556 0.510969 0.529641 0.535385 0.544758 0.554155 0.566581 0.574949 0.592573 0.605809 0.634652 0.644078 0.665381 0.678496 0.685016 0.694595 0.730634 0.742841 0.773132 0.791512 0.811193 0.821480 0.831595 0.842084 0.845842 0.867661 0.869922 0.885308 0.890704 0.901289 0.912854 0.927386 0.959668 0.961501 0.966443 0.978592 0.988628 0.992801 1.011337 1.017766 1.030268 1.037809 1.047300 1.066875 1.071946 1.074353 1.076908 1.077337 1.079062 1.118799 1.135318 1.143063 1.152350 1.165234 1.175334 1.177440 1.195617 1.200346 1.208841 1.221461 1.241837 1.251633 1.260512 1.280309 1.296229 1.349069 1.426569 1.433053 1.465112 1.501459 1.536607 1.561753 1.604517 1.663937 4.637666 4.678468 4.770555 5.150903 5.168784 5.264238 6.249732 7.394558 22.462732 22.477331 22.481875 22.552742 22.578993 22.613090 22.613788 22.616731 22.625730 22.651450 22.687444 22.692788 22.706279 22.713368 31.583516 41.432587 41.461995 41.507073 166.611188 191.628361 121.096242 106.132832 29.117941 29.117806 29.119078 22.048751 15.960344 15.960254 15.956771 15.958943 15.958017 15.958128 15.957781 15.956591 15.956611 15.957319 15.957230 15.958005 15.957436 15.956253 18.393870 15.607574 17.454317 17.461128 17.473759 14.671274 14.674152 14.676247 2.508107 2.660865 2.822461 1.644891 1.477070 1.376903 1.629865 1.573849 1.689045 1.536010 1.644180 1.713588 1.740925 1.525283 1.430528 1.446735 1.603038 1.759822 1.370798 1.109300 1.686790 1.386577 1.061281 1.072437 1.119775 1.289107 1.008976 1.602200 1.310771 1.127476 1.204860 1.376903 1.272997 1.126160 1.346220 1.371793 1.397813 1.295699 1.363187 1.203455 1.290031 1.393885 1.340993 1.647067 1.576305 1.352389 1.887531 1.263009 1.385068 1.378413 1.157313 1.642200 2.011693 2.111957 1.687110 2.048360 2.104481 1.874668 1.660001 3.122945 2.066345 2.604286 2.622040 1.880043 1.617127 1.561559 1.686722 1.339109 1.142051 1.111795 1.236938 1.295566 1.198562 1.219254 1.408335 1.152825 1.287007 1.051340 1.147152 1.185471 1.388374 1.389473 1.340801 1.162008 1.313148 1.187250 1.080652 1.184423 1.306697 1.141566 1.217706 1.218159 1.200086 1.330897 1.275471 1.300845 1.225222 1.307425 1.454803 1.341551 1.276810 1.491970 1.347235 1.630204 1.588119 1.515805 1.498141 1.511213 1.499952 1.387557 1.457194 1.480743 1.310946 1.328225 1.192561 1.310719 1.427743 1.559077 1.367292 1.766665 1.964548 1.743324 1.760027 1.877390 1.822398 1.395511 2.075715 2.172598 1.791006 2.056267 2.396006 2.191342 2.034540 2.382386 2.254339 2.296218 2.270074 2.418468 1.992464 2.413925 2.326363 2.044695 2.185701 2.148021 2.331818 2.410111 2.279932 2.161100 2.577428 2.312608 2.218479 2.622234 2.159483 2.043252 2.346651 2.242295 2.268895 2.310653 2.620339 2.729872 2.851520 2.757145 2.428132 2.836909 2.424377 2.559947 2.610644 2.907740 2.902156 2.835443 2.882157 2.833425 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268 269 270 271 272 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74111 1.22724 0.97911 1.00761 1.07601 0.90693 1.79466 1.80121 1.79719 0.21192 0.21134 0.21195 0.64257 0.72004 0.66937 0.59676 0.79300 0.68208 0.74234 1.22717 0.95588 1.02545 1.02789 0.43900 1.82843 1.82926 1.82970 0.16544 0.16552 0.16525 0.54401 0.54819 0.55492 0.27649 0.34553 0.22555 1.13248 0.85933 0.94033 0.96503 1.12377 1.12538 1.13483 0.42839 0.38001 0.42352 1.13249 0.85932 0.94321 0.96365 1.03504 1.22251 1.12704 0.33063 0.45548 0.41903 1.13274 0.85904 0.96641 1.01961 1.14829 1.13466 1.02119 0.46977 0.47002 0.38504 1.15943 0.83079 0.82899 0.79913 1.00769 0.90882 1.08304 0.15717 0.06892 0.25641 1.17439 0.81402 0.72774 0.57480 0.79988 0.88119 0.89494 -0.00618 0.03046 0.11171 1.17433 0.81404 0.72282 0.55913 0.85468 0.86972 0.89034 -0.00158 0.01864 0.13226 1.17425 0.81413 0.71972 0.65459 0.93994 0.85632 0.87684 0.23422 0.05488 0.14314 1.17429 0.81419 0.72153 0.63598 0.87791 0.88976 0.89163 0.09193 0.18317 0.14623 1.17434 0.81418 0.73189 0.62241 0.93048 0.85062 0.84576 0.20900 0.05006 0.14474 1.17435 0.81417 0.73188 0.62511 0.93056 0.80398 0.88993 0.20929 0.04673 0.14674 1.17428 0.81419 0.72278 0.62940 0.87612 0.87418 0.91403 0.12229 0.10010 0.17582 1.17430 0.81421 0.72181 0.63519 0.86849 0.87810 0.90843 0.09473 0.13647 0.19688 1.17428 0.81422 0.72368 0.62275 0.87925 0.89447 0.88830 0.12006 0.12912 0.13803 1.17440 0.81406 0.71461 0.85721 0.81623 0.95976 0.83857 0.10546 0.33789 0.17096 1.17446 0.81425 0.75040 0.60496 0.82399 0.84048 0.90227 0.09875 0.09377 0.10553 1.17446 0.81423 0.75123 0.60875 0.85824 0.89982 0.80785 0.07546 0.12963 0.10008 1.17423 0.81436 0.72695 0.67898 0.91453 0.91100 0.89199 0.19165 0.19207 0.16300 1.17423 0.81437 0.72752 0.67682 0.87777 0.92436 0.91582 0.14284 0.21255 0.18805 0.51014 0.31458 0.51041 0.25824 0.51182 0.28813 0.51172 0.23274 0.51132 0.28354 0.51502 0.27670 0.51714 0.27339 0.51039 0.31873 0.51726 0.27419 0.51044 0.32483 0.51211 0.28116 0.51355 0.29378 0.51427 0.30565 0.51517 0.26373 0.51221 0.28365 0.51393 0.29732 0.50383 0.16418 0.51119 0.21096 0.51267 0.26746 0.51359 0.25536 0.51270 0.26525 0.51334 0.24901 0.50644 0.28270 0.50814 0.25565 0.50857 0.26186 0.50651 0.28549 0.50796 0.25505 0.50817 0.25697 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 S P O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.070089 1.103980 -0.513069 -0.488387 -0.606757 -0.100405 -0.002940 -0.034393 -0.468027 -0.426611 -0.373498 -0.372740 -0.403195 -0.428631 -0.384171 -0.789123 -0.208863 -0.219744 -0.658746 -0.654314 0.175280 0.231345 0.200058 0.255538 0.205140 0.208274 0.209470 0.170876 0.208556 0.164738 0.206733 0.192669 0.180079 0.221107 0.204144 0.188747 0.331989 0.277853 0.219878 0.231056 0.222047 0.237656 0.210862 0.236213 0.229565 0.207997 0.236992 0.234859 0.00000 -9.42269642e-02 -3.01798597e-01 -1.40415237e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2395 -0.7671 -3.5690 3.6584 -132.2526 -129.9395 -144.1397 -4.1819 -7.2060 -5.8249 3.1913 5.5045 -8.6958 -4.1819 -7.2060 -5.8249 7.9467 80.0255 -25.2001 -12.4168 -9.1403 -38.0665 -40.6899 22.8239 -3.0279 -5.7844 -7030.5364 -2539.1265 -1144.9790 56.8990 -292.1007 276.8279 71.3613 -342.6476 88.1484 -1567.2995 -1447.5365 -596.5329 40.9431 -104.4509 95.3047 0 -1568.7637384 8.566E-9 3.072E-5 2.3726719,4.0924255,-6.4650974,-3.1091749,-5.3575092,-4.3306472 C01 [X(C14H28N1O3P1S1)] -0.094227 -0.3017986 -1.4041524 @ -0.000032925 -0.000039505 -0.000013057 -0.000073505 0.000116699 0.000164351 0.000090939 -0.000008959 -0.000019920 -0.000071055 -0.000002757 0.000102845 0.000064456 -0.000069138 -0.000113780 -0.000008004 -0.000008335 0.000013553 0.000021199 -0.000013102 -0.000014781 -0.000003930 0.000006903 0.000023174 0.000008760 0.000010551 -0.000004201 0.000014658 0.000016683 0.000004631 -0.000001194 -0.000008515 -0.000018067 0.000004587 0.000000033 -0.000001485 0.000012398 -0.000006559 -0.000012604 0.000010170 -0.000017685 -0.000003580 -0.000004736 -0.000001075 -0.000007137 -0.000014311 0.000005868 -0.000061952 -0.000083187 0.000050464 -0.000031529 0.000083236 -0.000014166 -0.000098334 -0.000009086 -0.000013101 0.000021302 -0.000019726 0.000007831 0.000006373 0.000018768 -0.000002449 -0.000004276 -0.000005419 -0.000007686 0.000013332 -0.000004834 -0.000004654 0.000001842 0.000005896 -0.000013408 0.000001619 0.000003740 -0.000002310 -0.000003635 0.000004977 -0.000003645 -0.000006180 0.000001049 -0.000003056 -0.000005147 0.000001531 -0.000003173 0.000000886 -0.000002300 -0.000001909 -0.000005325 -0.000000509 -0.000001654 -0.000000526 0.000002383 0.000001853 -0.000003979 0.000004359 -0.000004517 -0.000000084 -0.000005086 0.000001094 0.000000221 -0.000006314 -0.000003518 -0.000004114 -0.000001794 -0.000003173 -0.000005534 -0.000004064 -0.000000478 -0.000003961 -0.000014590 0.000019879 0.000021924 -0.000004745 -0.000002541 0.000005184 0.000008530 -0.000007848 -0.000005984 0.000011608 -0.000009534 0.000007857 -0.000007914 0.000005428 0.000008996 -0.000011397 0.000008737 0.000025206 0.000003273 0.000000440 -0.000001237 -0.000000839 0.000002902 0.000002062 0.000002783 0.000007620 0.000003333 0.000009587 0.000004386 0.000011054 0.000002170 -0.000000964 0.000008849 0.000000403 0.000012044 0.000001816 293.1934609999998 AuxInfo=1/0/N:14,15,13,10,9,12,11,16,8,7,6,1;19,20,17,18,5,3,4,2/E:;(1,2)(3,4)(6,7)/CRV:12.1;5.1/rA:48S1POOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s8;s6;s6;s10s11;s9;s12s14;s1s8;s3;s4;s17;s18;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000186142 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H28NO3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.1934609999998 0 1 AuxInfo=1/0/N:14,15,13,10,9,12,11,16,8,7,6,1;19,20,17,18,5,3,4,2/E:;(1,2)(3,4)(6,7)/CRV:12.1;5.1/rA:48S1POOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s8;s6;s6;s10s11;s9;s12s14;s1s8;s3;s4;s17;s18;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30803.inp" -scrdir="/scratch/" chk=000186142-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186142 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000402 0.000085 0.103679 0.024925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.914515e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2055.4643759862 272 616 272 87 87 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 48 48 48 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 0 293.1934609999998 AuxInfo=1/0/N:14,15,13,10,9,12,11,16,8,7,6,1;19,20,17,18,5,3,4,2/E:;(1,2)(3,4)(6,7)/CRV:12.1;5.1/rA:48S1POOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s8;s6;s6;s10s11;s9;s12s14;s1s8;s3;s4;s17;s18;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309716 0.000000 3.184722 1.735722 0.000000 3.294349 1.717134 2.627445 0.000000 3.286298 1.590694 2.850610 2.760418 0.000000 4.741838 5.883598 6.296019 7.493263 5.673667 0.000000 3.412511 4.405915 4.966096 6.009536 4.223767 1.498476 0.000000 2.894524 4.355420 5.324094 5.701622 4.285164 2.501677 1.558188 0.000000 4.054003 4.228668 4.858498 5.871639 3.528885 2.491979 1.549000 2.566988 0.000000 3.305039 5.301302 6.107771 6.485817 5.573679 2.933926 2.575525 1.548361 3.946247 0.000000 4.967778 6.559651 6.905329 8.057888 6.643674 1.484940 2.485709 2.926965 3.838747 2.514384 0.000000 5.672389 6.465160 6.556172 8.156375 6.193399 1.487171 2.478055 3.844976 2.908973 4.336273 2.433017 0.000000 4.713762 6.602218 7.240687 7.912285 6.747745 2.495489 2.976866 2.543422 4.382293 1.540024 1.536447 3.806565 0.000000 5.172121 5.048874 5.226481 6.738873 4.345636 2.945540 2.568355 3.948308 1.543563 5.138981 4.343290 2.517731 5.296097 0.000000 6.133450 6.408141 6.535732 8.116597 5.806261 2.509300 2.972164 4.394593 2.528685 5.297184 3.814653 1.537815 4.997120 1.541734 0.000000 1.925797 3.190853 4.486388 4.318724 3.240108 3.900336 2.603721 1.540563 3.085788 2.544586 4.371902 5.078948 3.909977 4.543173 5.392967 0.000000 3.701322 2.773546 1.492575 4.051706 3.418581 5.551242 4.422442 5.194703 4.296417 5.985549 6.222481 5.521043 6.856311 4.285341 5.479234 4.772710 0.000000 3.619426 2.779366 3.106278 1.495987 4.137739 8.190090 6.768351 6.392270 6.904798 6.869809 8.524535 8.878874 8.315188 7.756071 9.042088 5.066735 4.552960 0.000000 4.942584 4.057226 2.412357 4.991326 4.818667 6.690615 5.729503 6.579332 5.675850 7.208798 7.233679 6.454155 7.984494 5.414847 6.458548 6.217653 1.525214 5.184941 0.000000 4.965184 4.046053 4.478431 2.409667 5.151490 9.582371 8.138597 7.636797 8.195033 8.112510 9.925910 10.322240 9.605151 9.093909 10.425896 6.211807 5.960463 1.525097 6.504326 0.000000 2.941690 3.962469 4.202598 5.575818 4.124660 2.153482 1.125408 2.183088 2.185335 2.852933 2.764482 2.760039 3.393316 2.845245 3.387000 2.844017 3.561052 6.177415 4.771251 7.626424 0.000000 3.844093 5.073640 6.190787 6.366046 4.707616 2.731694 2.150962 1.113397 2.734278 2.163409 3.301215 4.098952 2.780097 4.152744 4.468912 2.126244 6.071185 7.182184 7.501060 8.330073 3.076539 0.000000 4.728939 4.948487 5.797788 6.486134 4.038186 2.760591 2.166303 2.751940 1.109135 4.166043 4.128452 3.320144 4.483192 2.176052 2.801974 3.357559 5.350997 7.598709 6.753797 8.795776 3.091311 2.450561 0.000000 3.539982 3.264791 4.046501 4.871558 2.428695 3.452302 2.191037 2.822313 1.104758 4.283910 4.663282 3.908699 5.037046 2.177543 3.486647 2.742305 3.726605 5.999927 5.195726 7.235515 2.502527 3.109071 1.786142 0.000000 2.827349 4.989331 5.570497 6.118650 5.559084 3.361866 2.869133 2.179690 4.308410 1.110650 2.796182 4.569477 2.177315 5.369710 5.619558 2.793489 5.462309 6.306474 6.554888 7.608657 2.692910 3.082635 4.772204 4.523099 0.000000 3.620627 5.678921 6.675697 6.640885 5.970150 3.933480 3.529816 2.186512 4.743735 1.107939 3.487621 5.379880 2.194103 6.060586 6.273102 2.746068 6.759070 6.965192 8.010630 8.067687 3.860448 2.490965 4.815205 4.962091 1.782556 0.000000 6.073511 7.622925 7.909666 9.147367 7.638031 2.106682 3.422778 3.932462 4.598340 3.482570 1.106603 2.593868 2.182116 4.878593 4.012899 5.423313 7.123953 9.620818 8.053138 11.029297 3.751475 4.121330 4.769359 5.530297 3.810204 4.342979 0.000000 4.712586 6.349117 6.456951 7.814975 6.665895 2.161761 2.785459 3.341015 4.207780 2.791714 1.123800 2.741796 2.178553 4.583424 4.193083 4.572956 5.721452 8.129143 6.572544 9.576256 2.589196 3.999266 4.742559 4.896819 2.608195 3.812483 1.794659 0.000000 6.622881 7.547709 7.629473 9.228376 7.277235 2.107098 3.417003 4.608100 3.911733 4.871136 2.594054 1.106798 4.004238 3.485725 2.183463 5.967847 6.565892 9.914968 7.413713 11.362977 3.749042 4.738739 4.138871 4.955891 5.163864 5.869679 2.262154 3.007603 0.000000 5.488789 6.249700 6.064521 7.925528 6.196515 2.160408 2.778750 4.209264 3.333700 4.575293 2.733406 1.124513 4.183234 2.797588 2.177385 5.289006 4.907457 8.522415 5.655130 10.011283 2.584351 4.714041 4.021092 4.146507 4.533353 5.675018 2.996715 2.560922 1.794114 0.000000 5.389476 7.147624 7.944968 8.452813 7.082655 2.760374 3.375120 2.829921 4.539963 2.181705 2.166654 4.089113 1.107117 5.500397 5.101708 4.227870 7.584681 8.978054 8.796552 10.207125 4.066417 2.609134 4.366160 5.262964 3.094884 2.514767 2.487951 3.091527 4.166297 4.712155 0.000000 5.285389 7.342117 7.896998 8.557810 7.649403 3.448059 3.978931 3.509457 5.440311 2.190692 2.176339 4.603132 1.106856 6.292460 5.920947 4.727525 7.535045 8.796481 8.554400 10.068394 4.212248 3.803221 5.586890 6.061877 2.496125 2.558111 2.523722 2.484748 4.654567 4.844638 1.788999 0.000000 4.947420 4.703922 4.534382 6.394515 4.260558 3.367896 2.856754 4.299962 2.182395 5.363582 4.569319 2.799625 5.613614 1.111364 2.177209 4.749430 3.400882 7.297776 4.391030 8.687502 2.677784 4.752904 3.093858 2.493833 5.364207 6.340790 5.164422 4.534443 3.814457 2.614446 6.013559 6.520767 0.000000 5.862844 5.358553 5.575431 6.969407 4.388591 3.946480 3.523541 4.747085 2.186280 6.062045 5.388149 3.490612 6.273414 1.106209 2.196878 5.157508 4.706735 8.117734 5.800421 9.367383 3.851179 4.809758 2.499329 2.515939 6.346853 6.910699 5.879200 5.682385 4.346390 3.816425 6.374789 7.303562 1.780405 0.000000 6.663078 6.971311 7.313391 8.644384 6.198897 2.780527 3.376536 4.563022 2.810732 5.509610 4.107264 2.168683 5.110155 2.179481 1.107162 5.624035 6.376311 9.652765 7.448763 10.979711 4.065820 4.361376 2.628895 3.818499 6.026530 6.381398 4.186197 4.730236 2.489711 3.091486 4.971823 6.075139 3.092553 2.513679 0.000000 6.984523 7.107142 7.015367 8.815269 6.523252 3.457115 3.972391 5.450044 3.501356 6.289405 4.603347 2.174834 5.915599 2.198387 1.107314 6.406557 5.810545 9.720327 6.580741 11.120941 4.202320 5.572192 3.827457 4.344269 6.521794 7.300123 4.654259 4.846511 2.521187 2.478212 6.062290 6.763968 2.501417 2.569539 1.788787 0.000000 2.469524 2.809672 4.260143 3.987841 2.379727 4.254954 2.870458 2.220251 2.753770 3.527211 5.027699 5.261411 4.752310 4.193200 5.254688 1.103168 4.589169 5.020243 6.098325 6.093612 3.193160 2.506085 2.949451 2.122917 3.822706 3.767365 6.036484 5.285266 6.217809 5.522751 4.951284 5.664404 4.466315 4.595968 5.435356 6.238827 0.000000 2.450685 3.830763 5.260791 4.597990 3.939495 4.684447 3.550380 2.184757 4.075256 2.749480 4.966757 5.981873 4.178009 5.576787 6.354082 1.102664 5.730031 5.231523 7.143127 6.193768 3.850175 2.469222 4.158308 3.747428 3.093646 2.487112 5.980685 5.227553 6.788799 6.249800 4.380862 4.868707 5.840502 6.153024 6.482365 7.399867 1.798756 0.000000 3.157631 2.988532 2.126814 4.428686 3.685431 4.650505 3.598387 4.405429 3.799917 5.047142 5.189538 4.701321 5.841467 3.901077 4.913427 4.206189 1.108122 4.843474 2.193862 6.336830 2.615701 5.354633 4.889246 3.437807 4.480248 5.884447 6.098330 4.635997 5.719992 4.052126 6.625105 6.478361 3.053884 4.559740 5.830572 5.331892 4.237491 5.189513 0.000000 4.210845 2.992645 2.125422 4.385304 3.085378 5.429924 4.323177 5.238561 3.823950 6.252572 6.335130 5.276151 7.047700 3.616926 4.937104 4.878871 1.106376 5.175511 2.192388 6.499229 3.666358 5.966486 4.824363 3.224069 5.907458 7.052131 7.185123 5.991109 6.340873 4.792869 7.652271 7.841621 2.775727 3.836022 5.781055 5.219166 4.483637 5.891513 1.805268 0.000000 3.025737 2.979590 3.462999 2.129452 4.415946 7.742804 6.380493 5.847800 6.746004 6.120030 7.915218 8.550324 7.580665 7.712656 8.882503 4.571512 4.763759 1.108023 5.483190 2.192845 5.795404 6.675322 7.420175 5.948384 5.508166 6.137920 9.011845 7.508020 9.536715 8.211475 8.272295 7.973061 7.300132 8.200880 9.474938 9.622952 4.754135 4.624789 4.799714 5.476139 0.000000 3.977710 3.029076 2.697420 2.123564 4.469109 8.323397 6.948724 6.791953 7.090300 7.246860 8.648429 8.855826 8.607648 7.751964 9.025630 5.607631 4.076522 1.104863 4.419571 2.195820 6.216993 7.666839 7.899788 6.219575 6.577812 7.478415 9.718582 8.138832 9.891761 8.373363 9.352939 9.066578 7.150433 8.127249 9.738057 9.601691 5.573241 5.932727 4.476198 4.811428 1.807210 0.000000 5.605407 4.913705 3.387726 6.007554 5.496022 6.551450 5.800348 6.853804 5.744879 7.455371 7.098269 6.083042 8.033896 5.215743 6.076508 6.725421 2.165398 6.253147 1.105864 7.598452 4.850064 7.747232 6.831675 5.447693 6.830109 8.353994 7.802136 6.412331 6.961648 5.199469 8.842334 8.593415 4.120862 5.617208 7.123443 6.033805 6.629284 7.715693 2.544218 2.538291 6.486907 5.507632 0.000000 5.617149 4.319783 2.657400 5.007426 4.977393 7.584924 6.554976 7.367760 6.308102 8.106298 8.226080 7.329400 8.948914 6.011143 7.162804 6.863623 2.174563 5.242987 1.102936 6.398085 5.671203 8.236903 7.339338 5.708813 7.492920 8.862339 9.055751 7.617253 8.310785 6.585047 9.717698 9.561113 5.022103 6.220140 8.113653 7.241003 6.608455 7.759592 3.107823 2.534803 5.747183 4.417741 1.792434 0.000000 4.889122 4.323864 2.665749 5.054363 5.372251 7.050103 6.104524 6.806880 6.293358 7.226093 7.384741 6.926110 8.040452 6.182364 7.142593 6.410560 2.177016 4.928371 1.103267 6.244917 5.060230 7.810099 7.381818 5.832463 6.438346 7.974430 8.223677 6.610345 7.846198 6.066245 8.937352 8.487315 5.176439 6.684974 8.145306 7.316705 6.449389 7.249922 2.534660 3.108104 5.121662 4.063659 1.792596 1.791773 0.000000 5.545949 4.912033 5.139326 3.386321 6.144376 10.241646 8.842315 8.316627 9.032312 8.625482 10.457262 10.988629 10.104516 9.918583 11.199698 6.944809 6.575379 2.164558 6.952140 1.105947 8.257133 9.067525 9.674476 8.120078 8.026285 8.547832 11.553177 10.026922 12.003672 10.611686 10.768259 10.465904 9.455355 10.259172 11.797485 11.881034 6.954530 6.881069 6.901911 7.233522 2.544239 2.543938 8.042018 6.867966 6.531233 0.000000 5.656284 4.316646 4.603338 2.651617 5.240767 10.100160 8.630299 8.255680 8.510407 8.874564 10.566072 10.738282 10.346771 9.297265 10.702683 6.827378 6.080705 2.173891 6.527768 1.102816 8.121520 8.916743 9.114590 7.491992 8.402864 8.896349 11.663186 10.227154 11.808961 10.418129 10.927202 10.877935 8.864532 9.456461 11.263509 11.336980 6.554621 6.899878 6.630124 6.510014 3.106563 2.537158 7.628969 6.238011 6.372823 1.793032 0.000000 5.037550 4.283611 5.085188 2.659539 5.198658 9.630771 8.183405 7.505139 8.228985 7.988176 9.978561 10.488960 9.515804 9.265096 10.583124 6.014019 6.556020 2.175962 7.281635 1.102849 7.805248 8.088518 8.707183 7.271624 7.600372 7.812877 11.084700 9.734830 11.514600 10.288006 10.025425 9.991056 8.984389 9.520229 11.039119 11.354417 5.882197 5.825388 6.849089 7.011023 2.531347 3.109050 8.355054 7.230883 7.085516 1.794176 1.790630 0.000000 C14H28NO3PS 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 0 293.1934609999998 AuxInfo=1/0/N:14,15,13,10,9,12,11,16,8,7,6,1;19,20,17,18,5,3,4,2/E:;(1,2)(3,4)(6,7)/CRV:12.1;5.1/rA:48S1POOO1NCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s7;s7;s8;s6;s6;s10s11;s9;s12s14;s1s8;s3;s4;s17;s18;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4299623 0.1625934 0.1389427 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= 17020 NPrTT= 82312 LenC2= 14822 LenP2D= 44214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.28D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 263 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1568.09446879065 -1567.28226597207 0.812202818576 -1568.06967031699 -0.787404344914 -1565.92258095638 2.147089360612 -1568.53794208653 -2.615361130151 -1568.65093876248 -0.112996675957 -1568.75567903029 -0.104740267810 -1568.76106525427 -0.005386223981 -1568.76343811379 -0.002372859511 -1568.76368587833 -0.000247764544 -1568.76371456916 -0.000028690828 -1568.76372101558 -0.000006446425 -1568.76368097173 0.000040043856 -1568.76368108814 -0.000000116416 -1568.76368115833 -0.000000070184 -1568.76368162922 -0.000000470894 -1568.76368169366 -0.000000064440 -1568.76368169626 -0.000000002598 -1568.76368169674 -0.000000000484 -1568.76368169665 0.000000000093 -1568.76368170 20 1.562310070666e+03 -7.801446490979e+03 2.614908362630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449831. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.91D+02 5.87D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 8.07D+01 1.91D+00. 144 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 4.60D-01 8.15D-02. 144 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.41D-04 1.01D-03. 69 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.10D-08 8.42D-06. 6 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 7.31D-13 9.64D-08. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.82D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 653 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.557 -4.274 211.362 -0.235 -2.435 175.825 381.069 -29.930 354.480 -6.616 -25.787 363.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5008.300S 2017-10-10T00:20:30.000+02:00 -88.09712 -76.50115 -18.79777 -18.79759 -18.75664 -13.98023 -9.96228 -9.96054 -9.93136 -9.91896 -9.91108 -9.90999 -9.90779 -9.89839 -9.89507 -9.89173 -9.88902 -9.88484 -9.88399 -9.87680 -7.69722 -6.47157 -5.72034 -5.71607 -5.70674 -4.68800 -4.68793 -4.68691 -0.97017 -0.93156 -0.88746 -0.83782 -0.74682 -0.72142 -0.70490 -0.69073 -0.69006 -0.67524 -0.64457 -0.60197 -0.58124 -0.56609 -0.55912 -0.55648 -0.53352 -0.51898 -0.48928 -0.48679 -0.46712 -0.43938 -0.43121 -0.42947 -0.42034 -0.41766 -0.40668 -0.39781 -0.38469 -0.38330 -0.38099 -0.37294 -0.37139 -0.36540 -0.35509 -0.34889 -0.34653 -0.34352 -0.33881 -0.33102 -0.32691 -0.32031 -0.31779 -0.30992 -0.30626 -0.29959 -0.29518 -0.29266 -0.28274 -0.27594 -0.27316 -0.26345 -0.25614 -0.25275 -0.24938 -0.24532 -0.24258 -0.21868 -0.15870 -0.09562 -0.01945 -0.00137 0.00412 0.04262 0.07170 0.08033 0.08532 0.08869 0.09451 0.09854 0.10045 0.10554 0.10877 0.11367 0.11601 0.12100 0.12733 0.13134 0.13998 0.14519 0.14818 0.15567 0.16113 0.16358 0.16477 0.16551 0.16903 0.17049 0.17309 0.17474 0.17932 0.18216 0.18676 0.18949 0.19039 0.19204 0.19536 0.19990 0.20639 0.21373 0.21832 0.22498 0.22766 0.23831 0.24487 0.24995 0.25425 0.26062 0.26399 0.27003 0.27085 0.27442 0.28006 0.28336 0.28910 0.29027 0.29229 0.30447 0.30689 0.32145 0.32840 0.33498 0.34505 0.34652 0.35331 0.35835 0.36796 0.37220 0.37631 0.38936 0.39762 0.41324 0.41588 0.42156 0.43326 0.44466 0.44546 0.46286 0.47198 0.48095 0.48642 0.49956 0.50556 0.51097 0.52965 0.53542 0.54476 0.55419 0.56664 0.57495 0.59259 0.60582 0.63466 0.64409 0.66539 0.67849 0.68502 0.69461 0.73064 0.74283 0.77311 0.79151 0.81120 0.82149 0.83159 0.84209 0.84585 0.86765 0.86993 0.88532 0.89070 0.90131 0.91287 0.92739 0.95967 0.96151 0.96651 0.97859 0.98864 0.99281 1.01134 1.01776 1.03026 1.03781 1.04730 1.06688 1.07194 1.07435 1.07690 1.07733 1.07906 1.11880 1.13531 1.14306 1.15235 1.16523 1.17533 1.17744 1.19561 1.20035 1.20884 1.22146 1.24185 1.25164 1.26052 1.28033 1.29623 1.34907 1.42658 1.43306 1.46511 1.50148 1.53660 1.56177 1.60453 1.66395 4.63766 4.67849 4.77057 5.15088 5.16880 5.26426 6.24975 7.39455 22.46273 22.47733 22.48187 22.55274 22.57899 22.61309 22.61379 22.61672 22.62573 22.65145 22.68744 22.69279 22.70628 22.71337 31.58352 41.43259 41.46203 41.50708 166.61120 191.62836 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 S P O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.070367 1.104761 -0.513207 -0.488422 -0.606994 -0.100487 -0.002695 -0.034501 -0.467910 -0.426549 -0.373439 -0.372756 -0.403306 -0.428886 -0.383942 -0.789297 -0.208855 -0.219676 -0.658726 -0.654337 0.175217 0.231399 0.200047 0.255501 0.205126 0.208273 0.209478 0.170839 0.208566 0.164720 0.206761 0.192682 0.180106 0.221129 0.204072 0.188715 0.332035 0.277888 0.219855 0.231020 0.222018 0.237651 0.210862 0.236205 0.229558 0.208003 0.237002 0.234863 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 S P O O O N C C C C C C C C C C C C C C -0.070367 1.104761 -0.513207 -0.488422 -0.606994 -0.100487 0.172522 0.196899 -0.012361 -0.013151 0.006878 0.000530 -0.003863 -0.027651 0.008844 -0.179373 0.242020 0.239994 0.017899 0.025532 0.00000 1.89979985e-01 -1.63321880e-01 1.41737884e+00 2.56557190e+02 -4.27402750e+00 2.11362208e+02 -2.35494740e-01 -2.43535162e+00 1.75825016e+02 -14.2535 -5.5982 0.0009 0.0015 0.0016 1.4050 17.5412 23.3258 28.1007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5176 23.2335 27.2297 39.7463 51.5575 59.3066 61.5896 77.1392 89.5618 119.7617 125.0356 137.8121 144.9138 181.0065 192.9911 217.9380 243.9382 248.2385 263.9425 274.9882 282.8464 289.3749 297.5532 312.9553 334.2192 377.5600 391.2619 394.8545 398.3128 429.2993 438.7395 443.5165 452.9678 506.6489 538.6599 563.0918 615.3121 650.9623 690.9534 748.0716 810.1235 811.1001 815.2030 827.4500 836.1807 865.2235 871.5155 874.4060 876.9116 884.8641 923.1782 942.4176 972.6405 1006.4112 1015.1914 1022.2045 1027.4884 1030.8023 1036.5848 1057.5883 1074.4478 1089.0027 1101.9897 1105.1400 1106.4229 1121.4576 1126.4444 1132.6431 1135.0367 1152.5259 1179.8121 1184.1936 1186.5860 1214.3724 1231.6685 1250.9208 1251.9494 1256.5525 1257.7168 1276.2960 1284.2879 1287.5212 1306.2138 1320.1254 1333.0948 1338.3780 1342.1066 1346.6043 1348.9500 1352.8061 1353.4385 1356.5515 1364.9273 1391.3165 1393.2997 1395.0671 1452.0529 1454.6532 1456.3088 1456.6660 1457.1280 1457.9610 1462.0481 1466.8360 1471.5221 1477.3440 1478.3590 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