Gaussian 09 GINC-KIMIK2105 CBGUSER 000005870 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:13,15,19,10,17,8,12,9,7,18,16,20,14,6,5,3,11,4,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3,17.3,20.1/rA:42O1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s5;s1s4;s8s11;s4;s6;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13625.inp" -scrdir="/scratch/" chk=000005870.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 11 20 42 4 5 8 21 7 11 13 6 10 22 9 14 23 9 24 25 12 26 27 28 29 15 30 31 12 32 33 34 35 36 16 17 16 37 38 18 19 39 20 40 20 41 1.2238 1.3602 0.9727 1.5431 1.5277 1.5243 1.104 1.5247 1.518 1.5402 1.5605 1.5293 1.0976 1.5538 1.5261 1.1012 1.5412 1.098 1.0968 1.5362 1.0944 1.0953 1.0969 1.0962 1.5261 1.0955 1.0976 1.5196 1.0938 1.0921 1.0931 1.0951 1.097 1.4122 1.4062 1.5094 1.0977 1.0968 1.4061 1.3966 1.0859 1.3919 1.0882 1.3889 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 4 5 5 8 3 3 3 7 7 11 3 3 3 6 6 10 5 5 5 9 9 14 4 4 4 9 9 24 3 3 3 12 12 26 6 6 6 7 7 28 5 5 5 15 15 30 1 1 4 8 8 8 11 11 32 4 4 4 34 34 35 6 6 16 10 10 10 16 16 37 14 14 15 14 14 19 16 16 20 17 17 20 2 2 18 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 42 5 8 21 8 21 21 7 11 13 11 13 13 6 10 22 10 22 22 9 14 23 14 23 23 9 24 25 24 25 25 12 26 27 26 27 27 7 28 29 28 29 29 15 30 31 30 31 31 4 12 12 11 32 33 32 33 33 34 35 36 35 36 36 16 17 17 16 37 38 37 38 38 15 18 18 19 39 39 20 40 40 20 41 41 18 19 19 108.9435 111.2229 104.163 108.6691 120.1478 106.7205 105.404 107.8443 98.2614 116.0838 116.719 111.112 106.5263 108.1968 112.873 109.5983 108.944 109.6769 107.5239 111.3988 111.232 107.4901 115.1265 106.1043 104.8554 111.2939 110.0841 110.7582 109.0993 109.6153 105.8328 102.7255 112.6562 111.7186 110.9252 111.1154 107.7184 113.9187 109.5534 110.1809 109.6152 107.075 106.1913 109.8443 111.2723 110.0706 108.7481 109.9111 106.9413 124.7364 123.9003 111.3475 103.0241 111.0917 111.6186 108.8352 111.0671 110.9222 112.8721 112.4551 110.1559 107.4886 107.2118 106.3065 120.4789 121.1742 118.2133 114.1045 108.9453 108.5821 107.7854 109.7939 107.4228 122.3553 119.8732 117.7268 121.2865 121.1778 117.5342 120.833 119.4037 119.7632 120.087 119.5468 120.3656 120.1607 120.1731 119.6656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 42 42 5 5 5 8 8 8 21 21 21 4 4 4 8 8 8 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 11 11 11 13 13 13 3 3 7 7 13 13 3 3 3 7 7 7 11 11 11 3 3 3 10 10 10 22 22 22 3 3 3 6 6 6 22 22 22 5 5 5 14 14 14 23 23 23 5 5 9 9 23 23 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 1 1 1 4 4 4 6 6 17 17 6 6 16 16 10 10 37 37 38 38 14 14 15 15 14 14 39 39 16 16 40 40 17 17 41 41 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 18 19 7 11 13 7 11 13 7 11 13 6 10 22 6 10 22 6 10 22 12 26 27 12 26 27 12 26 27 9 24 25 9 24 25 9 24 25 1 12 1 12 1 12 34 35 36 34 35 36 34 35 36 9 14 23 9 14 23 9 14 23 15 30 31 15 30 31 15 30 31 7 28 29 7 28 29 7 28 29 16 17 16 17 16 17 6 28 29 6 28 29 6 28 29 11 32 33 11 32 33 11 32 33 16 37 38 16 37 38 16 37 38 8 32 33 8 32 33 15 18 15 18 19 39 19 39 14 18 14 18 14 18 20 40 20 40 20 41 20 41 2 19 2 19 2 18 2 18 0.1803 179.9185 -65.0914 173.3055 60.2816 164.0906 42.4874 -70.5364 52.1015 -69.5016 177.4745 62.804 -176.5607 -56.7523 -175.2524 -54.6171 65.1913 -55.569 65.0663 -175.1253 -44.2899 -163.6977 74.8861 -169.6217 70.9705 -50.4457 70.0386 -49.3692 -170.7854 57.2174 -63.8757 179.4288 166.5492 45.4562 -71.2394 -71.0576 167.8493 51.1538 155.1724 -26.2294 40.3538 -141.0481 -84.395 94.2031 -63.16 58.6609 177.0419 60.5332 -177.6459 -59.2649 -171.3478 -49.5269 68.8541 -53.3333 176.7616 62.506 -176.3859 53.709 -60.5466 66.1735 -63.7316 -177.9872 174.7373 54.2606 -64.1093 -65.0549 174.4684 56.0985 53.7418 -66.735 174.8951 49.0449 -74.1331 169.392 176.8807 53.7027 -62.7723 -67.6422 169.1799 52.7049 -23.8509 160.4259 -151.7703 32.5065 92.0381 -83.6852 -51.3665 71.7778 -173.4419 70.3012 -166.5545 -51.7741 -174.2365 -51.0922 63.6881 26.2753 -90.1085 145.5199 146.8814 30.4976 -93.874 -93.3208 150.2954 25.9238 44.8316 -75.6577 167.6383 166.8243 46.335 -70.369 -76.4176 163.0931 46.3892 179.0629 -62.957 59.4364 0.4509 118.431 -119.1756 4.2056 -178.2811 -179.9468 -2.4335 177.8884 -1.6597 2.071 -177.4771 -14.6209 167.8151 106.5141 -71.05 -136.765 45.671 1.4293 -178.6651 179.0562 -1.0382 -0.652 179.5996 178.9119 -0.8365 179.7698 0.0303 -0.1354 -179.875 179.8346 -0.4259 -0.4191 179.3204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12194 LenP2D= 39831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.76D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00245 0.00471 0.00506 0.00634 0.00770 0.01067 0.01148 0.01420 0.01566 0.01644 0.01996 0.02070 0.02082 0.02100 0.02179 0.02190 0.02216 0.02225 0.02501 0.03002 0.03257 0.03352 0.03739 0.03981 0.04145 0.04292 0.04441 0.04623 0.04744 0.04897 0.05077 0.05224 0.05275 0.05307 0.05402 0.05583 0.05590 0.05640 0.05763 0.05933 0.06100 0.06770 0.07275 0.07621 0.07848 0.07980 0.08240 0.08353 0.08398 0.08617 0.09522 0.10644 0.11149 0.11561 0.13447 0.13860 0.14804 0.15417 0.15992 0.16003 0.16006 0.16080 0.16210 0.16594 0.17095 0.18574 0.18831 0.19833 0.20886 0.22286 0.22583 0.22986 0.24317 0.24612 0.24781 0.24967 0.26629 0.27151 0.27340 0.28175 0.28299 0.28625 0.28738 0.29131 0.29593 0.29899 0.29936 0.30168 0.30835 0.33295 0.33477 0.33762 0.33919 0.33942 0.33970 0.34016 0.34031 0.34054 0.34082 0.34132 0.34165 0.34223 0.34246 0.34293 0.34542 0.34592 0.34928 0.35029 0.35260 0.35330 0.39605 0.41351 0.44406 0.45729 0.46499 0.47321 0.51760 0.53352 0.92215 RFO step: Lambda=-9.31335691D-08. 1 2 3 0.00183338 0.00000152 0.00000000 0.00000103 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 2.37020 2.66212 1.86944 2.94776 2.90503 2.93350 2.10941 2.91406 2.91078 2.95578 2.95470 2.91604 2.09991 2.94586 2.90740 2.10906 2.93774 2.09541 2.09027 2.94191 2.08537 2.09037 2.09337 2.09005 2.91295 2.09159 2.09653 2.92415 2.09261 2.08802 2.08373 2.08782 2.08789 2.69531 2.68632 2.88821 2.09857 2.09265 2.67795 2.65899 2.06838 2.66614 2.07848 2.66729 2.06696 1.93218 1.95309 1.81844 1.84910 2.11387 1.85928 1.85255 1.90807 1.76538 1.98559 2.04301 1.93014 1.82845 1.88777 1.98678 1.90568 1.90367 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1.87290 1.97573 1.90613 1.91552 1.92824 1.88168 1.85237 1.92243 1.93219 1.90515 1.91065 1.92369 1.86911 2.20749 2.18645 1.88923 1.84706 1.94823 2.00094 1.88118 1.92645 1.85769 1.94537 1.96496 1.90405 1.87935 1.88588 1.88157 2.11304 2.11229 2.05681 1.97739 1.89793 1.92612 1.89495 1.91226 1.85054 2.12978 2.09160 2.06168 2.13759 2.08792 2.05768 2.11193 2.07738 2.09387 2.07597 2.12431 2.08289 2.14744 2.04328 2.09246 0.00429 -3.14116 -1.08563 3.03203 1.08167 2.88423 0.71870 -1.23166 0.93389 -1.23164 3.10119 1.05005 -3.11398 -1.01542 -3.07850 -0.95934 1.13922 -0.96308 1.15607 -3.02855 -0.69995 -2.80559 1.37573 -2.91681 1.26073 -0.84113 1.24770 -0.85794 -2.95980 0.97640 -1.12578 3.11335 2.96854 0.86635 -1.17770 -1.22300 2.95800 0.91395 2.68101 -0.46553 0.61025 -2.53629 -1.53459 1.60205 -1.15656 0.95749 3.04550 0.99884 3.11289 -1.08229 -3.06820 -0.95415 1.13386 -0.94565 3.08530 1.06413 -3.11541 0.91555 -1.10562 1.12305 -1.12918 3.13284 3.02850 0.91288 -1.14035 -1.14460 3.02297 0.96974 0.91442 -1.20120 3.02876 0.90199 -1.25416 3.00509 3.13106 0.97491 -1.04902 -1.09927 3.02776 1.00383 -0.39036 2.80149 -2.62721 0.56463 1.61233 -1.47901 -0.91036 1.23359 -3.03258 1.18775 -2.95148 -0.93447 -3.05476 -0.91081 1.10621 0.39905 -1.64288 2.52641 2.51215 0.47023 -1.64367 -1.67577 2.56549 0.45159 0.80299 -1.30567 2.95455 2.93143 0.82276 -1.20020 -1.30023 2.87429 0.85133 -3.10149 -1.01491 1.00721 0.04498 2.13156 -2.12951 0.06410 -3.09525 -3.12619 -0.00236 3.09614 -0.04251 0.00323 -3.13542 -0.26911 2.88995 1.84124 -1.28288 -2.42827 0.73079 0.00030 3.13860 3.12482 -0.02006 -0.00193 -3.14056 3.13676 -0.00186 3.13868 0.00105 0.00041 -3.13722 -3.13812 -0.00026 0.00058 3.13844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000013 0.009817 0.001833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.556440e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 11 20 42 4 5 8 21 7 11 13 6 10 22 9 14 23 9 24 25 12 26 27 28 29 15 30 31 12 32 33 34 35 36 16 17 16 37 38 18 19 39 20 40 20 41 1.2543 1.4087 0.9893 1.5599 1.5373 1.5523 1.1163 1.5421 1.5403 1.5641 1.5636 1.5431 1.1112 1.5589 1.5385 1.1161 1.5546 1.1088 1.1061 1.5568 1.1035 1.1062 1.1078 1.106 1.5415 1.1068 1.1094 1.5474 1.1074 1.1049 1.1027 1.1048 1.1049 1.4263 1.4215 1.5284 1.1105 1.1074 1.4171 1.4071 1.0945 1.4109 1.0999 1.4115 1.0938 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 4 4 4 5 5 8 3 3 3 7 7 11 3 3 3 6 6 10 5 5 5 9 9 14 4 4 4 9 9 24 3 3 3 12 12 26 6 6 6 7 7 28 5 5 5 15 15 30 1 1 4 8 8 8 11 11 32 4 4 4 34 34 35 6 6 16 10 10 10 16 16 37 14 14 15 14 14 19 16 16 20 17 17 20 2 2 18 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 42 5 8 21 8 21 21 7 11 13 11 13 13 6 10 22 10 22 22 9 14 23 14 23 23 9 24 25 24 25 25 12 26 27 26 27 27 7 28 29 28 29 29 15 30 31 30 31 31 4 12 12 11 32 33 32 33 33 34 35 36 35 36 36 16 17 17 16 37 38 37 38 38 15 18 18 19 39 39 20 40 40 20 41 41 18 19 19 110.7057 111.904 104.1891 105.9459 121.1157 106.5289 106.1435 109.3241 101.149 113.7658 117.0557 110.5892 104.7626 108.1613 113.8339 109.1873 109.0724 108.8945 107.6023 112.2643 111.3581 105.3834 113.8919 106.188 107.1042 110.6456 109.0625 110.8366 109.4546 110.1044 106.6413 102.658 112.6314 111.1123 112.0124 111.18 107.3023 113.2161 109.2168 109.7411 110.4788 107.807 106.1299 110.1701 110.7048 109.1443 109.4673 110.2212 107.0846 126.4724 125.2745 108.2524 105.8319 111.606 114.6548 107.7695 110.3927 106.4422 111.4652 112.5849 109.0898 107.6794 108.0542 107.8042 121.0581 121.0344 117.8481 113.314 108.7577 110.343 108.5595 109.5609 106.027 122.0344 119.8391 118.1186 122.4727 119.6318 117.8954 121.0035 119.0226 119.9737 118.9454 121.7139 119.3405 123.034 117.0747 119.891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 42 42 5 5 5 8 8 8 21 21 21 4 4 4 8 8 8 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 11 11 11 13 13 13 3 3 7 7 13 13 3 3 3 7 7 7 11 11 11 3 3 3 10 10 10 22 22 22 3 3 3 6 6 6 22 22 22 5 5 5 14 14 14 23 23 23 5 5 9 9 23 23 4 4 4 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 1 1 1 4 4 4 6 6 17 17 6 6 16 16 10 10 37 37 38 38 14 14 15 15 14 14 39 39 16 16 40 40 17 17 41 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 18 19 7 11 13 7 11 13 7 11 13 6 10 22 6 10 22 6 10 22 12 26 27 12 26 27 12 26 27 9 24 25 9 24 25 9 24 25 1 12 1 12 1 12 34 35 36 34 35 36 34 35 36 9 14 23 9 14 23 9 14 23 15 30 31 15 30 31 15 30 31 7 28 29 7 28 29 7 28 29 16 17 16 17 16 17 6 28 29 6 28 29 6 28 29 11 32 33 11 32 33 11 32 33 16 37 38 16 37 38 16 37 38 8 32 33 8 32 33 15 18 15 18 19 39 19 39 14 18 14 18 14 18 20 40 20 40 20 41 20 41 2 19 2 19 2 18 2 0.2327 -179.9872 -62.2399 173.677 61.9267 165.2155 41.1325 -70.6178 53.4683 -70.6147 177.6349 60.1554 -178.4541 -58.2041 -176.3888 -54.9983 65.2517 -55.1974 66.1932 -173.5568 -40.1096 -160.7616 78.8152 -167.1281 72.2199 -48.2033 71.4945 -49.1574 -169.5806 55.9657 -64.4828 178.4065 170.1196 49.6711 -67.4396 -70.0445 169.507 52.3963 153.7045 -26.591 35.0595 -145.236 -87.825 91.8795 -66.2081 54.9222 174.5514 57.273 178.4032 -61.9675 -175.7517 -54.6215 65.0078 -54.1185 176.8306 61.0374 -178.409 52.5401 -63.2531 64.4274 -64.6234 179.5833 173.5592 52.3345 -65.2893 -65.5583 173.217 55.5932 52.4212 -68.8035 173.5727 51.6058 -71.9441 172.1008 179.3234 55.7735 -60.1816 -63.0604 173.3898 57.4346 -22.4684 160.3944 -150.651 32.2118 92.2623 -84.8749 -52.1278 70.726 -173.7152 68.0866 -169.0596 -53.5008 -174.9951 -52.1413 63.4175 22.9207 -94.0479 144.837 143.998 27.0293 -94.0858 -95.9567 147.0747 25.9596 45.8973 -74.9255 169.1691 167.8579 47.035 -68.8703 -74.6087 164.5685 48.6631 -177.8033 -58.2789 57.5853 2.4877 122.0121 -122.1237 3.6771 -177.3632 -179.0971 -0.1375 177.4093 -2.4262 0.1828 -179.6526 -15.3112 165.712 105.6236 -73.3532 -139.0122 42.011 0.0225 179.842 179.0226 -1.1579 -0.1072 -179.9436 179.7309 -0.1055 179.8303 0.0562 0.0125 -179.7616 -179.8024 -0.0151 0.0379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:13,15,19,10,17,8,12,9,7,18,16,20,14,6,5,3,11,4,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3,17.3,20.1/rA:42O1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s5;s1s4;s8s11;s4;s6;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.864570 0.000000 3.474212 7.925683 0.000000 2.432907 8.513048 1.543081 0.000000 4.840734 6.452569 1.527707 2.534109 0.000000 5.224996 5.708818 2.501608 2.990166 1.560512 0.000000 3.032111 8.039283 2.479488 1.524737 2.994026 2.594513 0.000000 3.578564 9.037430 1.524317 2.419854 2.645097 3.944819 3.754583 0.000000 4.533100 6.537005 2.911202 2.531180 2.572727 1.553818 1.541200 4.378359 0.000000 6.020475 6.184323 2.547344 3.909894 1.529326 2.514672 4.407225 3.148146 3.904768 0.000000 1.223792 9.951167 2.314858 1.517996 3.726921 4.331282 2.590452 2.391918 3.917115 4.850350 0.000000 2.425172 10.295675 2.390604 2.508595 3.847274 4.849538 3.802076 1.536170 4.885845 4.558925 1.519633 0.000000 3.153174 8.629780 2.616004 1.540245 3.111249 3.713705 2.527642 3.075823 3.122894 4.510874 2.450883 3.284304 0.000000 6.714364 4.183408 3.867989 4.409411 2.547331 1.526057 3.971294 5.176052 2.599409 2.913816 5.809501 6.254950 4.839063 0.000000 7.314680 4.879982 3.878337 5.028774 2.500439 2.995783 5.331864 4.541436 4.433916 1.526055 6.164739 5.988658 5.356920 2.560062 0.000000 7.571479 3.674002 4.358111 5.207675 2.870671 2.551344 5.095343 5.389711 3.860000 2.547240 6.535995 6.691601 5.527713 1.412195 1.509365 0.000000 7.488486 3.656933 5.038208 5.302155 3.848204 2.554992 4.525459 6.434967 3.010280 4.313025 6.733027 7.382841 5.662518 1.406217 3.826606 2.418550 0.000000 8.937975 2.385343 5.760424 6.556967 4.261055 3.841182 6.356660 6.755010 5.001220 3.826946 7.919880 8.085381 6.762694 2.439185 2.496054 1.406134 2.777923 0.000000 8.864214 2.382898 6.285512 6.629988 4.968810 3.844356 5.910430 7.607825 4.383368 5.166209 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13247 0.85919 0.97576 0.83834 1.20139 1.22309 0.97140 0.29898 0.32063 0.33609 1.13223 0.85950 0.94654 0.88075 1.06728 1.11708 1.30295 0.29536 0.30221 0.51047 1.17427 0.81393 0.71714 0.60991 0.88320 0.86114 0.89832 0.05308 0.01429 0.14029 1.17426 0.81384 0.72178 0.51469 0.87622 0.88945 0.85808 -0.07259 -0.01492 -0.09826 1.17427 0.81396 0.71909 0.58471 0.87087 0.86606 0.90250 0.02752 0.02075 0.11339 1.17428 0.81394 0.71976 0.59171 0.86435 0.86739 0.90254 0.02920 0.09090 0.13630 1.17425 0.81410 0.72108 0.65930 0.86632 0.89831 0.91569 0.10837 0.15946 0.22713 1.17422 0.81415 0.72021 0.63723 0.85679 0.90831 0.92472 0.09033 0.18417 0.26480 1.17425 0.81413 0.72078 0.63717 0.86623 0.88458 0.92184 0.09772 0.15283 0.23078 1.17422 0.81412 0.71928 0.65798 0.87669 0.89956 0.91079 0.09255 0.17133 0.21640 1.17465 0.81361 0.79498 0.37448 0.89876 0.90278 0.65822 0.10418 0.07210 0.18756 1.17420 0.81413 0.72561 0.61811 0.90339 0.87127 0.93144 0.12913 0.09495 0.25155 1.17419 0.81421 0.72238 0.72233 0.93761 0.93303 0.86014 0.26028 0.25484 0.14283 1.17431 0.81375 0.74661 0.44851 0.90277 0.91394 0.79470 -0.05782 -0.17684 0.18165 1.17420 0.81412 0.72247 0.64508 0.88829 0.89204 0.92149 0.14127 0.17110 0.22351 1.17436 0.81378 0.75279 0.40966 0.91787 0.91016 0.76950 -0.15516 -0.09143 0.18227 1.17434 0.81398 0.75071 0.54781 0.92444 0.94136 0.76924 0.01671 0.16750 0.25645 1.17424 0.81399 0.73835 0.57027 0.92891 0.91022 0.83285 0.18516 0.18073 0.29481 1.17428 0.81407 0.74501 0.54161 0.93139 0.92090 0.80553 0.10328 0.13379 0.25202 1.17437 0.81396 0.77753 0.26216 0.77793 0.97859 0.81735 0.00181 -0.10483 0.17218 0.52005 0.23924 0.52241 0.22386 0.51815 0.25928 0.51795 0.26242 0.51724 0.25122 0.52037 0.24274 0.51999 0.25327 0.51886 0.25191 0.52092 0.27580 0.52099 0.25381 0.51915 0.25549 0.51176 0.23142 0.51289 0.23643 0.51600 0.24326 0.51650 0.25460 0.51215 0.24233 0.51695 0.25492 0.51813 0.25331 0.52228 0.24336 0.52016 0.25525 0.51596 0.23354 0.49422 0.15313 1.5138 3.7902 0.6234 4.1286 -141.2303 -113.4800 -117.9247 -0.7906 -0.7711 1.1426 -17.0186 10.7316 6.2870 -0.7906 -0.7711 1.1426 128.8272 -10.8282 -6.8225 36.2790 126.1703 25.8632 -11.5485 -0.0651 -2.2839 14.9786 -7774.2440 -1364.4577 -406.3974 101.6643 12.8452 -10.6405 5.3283 20.4839 -0.2795 -1347.0552 -1227.4881 -297.2503 27.4174 -4.8197 8.9059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:13,15,19,10,17,8,12,9,7,18,16,20,14,6,5,3,11,4,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3,17.3,20.1/rA:42O1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s5;s1s4;s8s11;s4;s6;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.024779 0.000000 3.580855 8.046037 0.000000 2.498515 8.626639 1.559885 0.000000 4.950028 6.569635 1.537273 2.566240 0.000000 5.295217 5.798608 2.511239 2.992629 1.563562 0.000000 3.091867 8.104963 2.530443 1.542056 3.034359 2.599514 0.000000 3.691545 9.210352 1.552341 2.455630 2.690609 3.988164 3.824054 0.000000 4.604502 6.583357 2.946049 2.546598 2.592644 1.558881 1.554587 4.434886 0.000000 6.159990 6.297953 2.580987 3.961537 1.543100 2.530349 4.462773 3.222741 3.934676 0.000000 1.254256 10.107069 2.394787 1.540317 3.809687 4.381727 2.628938 2.476374 3.964658 4.968329 0.000000 2.491828 10.455606 2.427447 2.502003 3.893822 4.888314 3.846352 1.556793 4.926128 4.653819 1.547391 0.000000 3.224197 8.750647 2.616541 1.564134 3.130484 3.716052 2.553599 3.081061 3.126841 4.548111 2.459048 3.235195 0.000000 6.798565 4.261406 3.891289 4.432984 2.562033 1.538531 3.981236 5.236282 2.596138 2.923201 5.876669 6.310268 4.862139 0.000000 7.458676 5.004707 3.921978 5.089971 2.529354 3.031969 5.390350 4.620856 4.463990 1.541468 6.285369 6.082902 5.397879 2.585114 0.000000 7.692424 3.768290 4.400285 5.257838 2.900395 2.581783 5.132467 5.470813 3.873439 2.564541 6.637962 6.776283 5.567256 1.426294 1.528374 0.000000 7.555693 3.694771 5.070727 5.323173 3.875088 2.577393 4.522360 6.502999 3.000578 4.338320 6.789387 7.438161 5.685571 1.421537 3.864079 2.439123 0.000000 9.066926 2.478304 5.815301 6.620776 4.306105 3.878310 6.396434 6.853128 5.017230 3.856250 8.032596 8.184301 6.824086 2.460465 2.526988 1.417109 2.795579 0.000000 8.949393 2.405578 6.341206 6.674312 5.022047 3.885324 5.919982 7.704457 4.384745 5.216583 8.157716 8.740226 6.922628 2.479608 4.371388 2.844224 1.407078 2.442867 0.000000 9.627424 1.408731 6.650596 7.231786 5.190280 4.391318 6.731599 7.850821 5.228532 5.015587 8.704447 9.065587 7.418989 2.853642 3.839608 2.461384 2.427863 1.410861 1.411471 0.000000 3.669111 8.232997 1.116254 2.153136 2.141407 2.650179 2.656961 2.149274 3.170125 2.839105 2.653992 2.698149 3.536367 4.072927 4.260566 4.657224 5.181400 6.056605 6.471408 6.839017 0.000000 5.231030 6.524602 2.172761 2.787060 1.111224 2.191991 3.400466 3.002533 2.863137 2.157099 4.100255 4.214638 2.742117 2.834811 2.675345 3.036367 4.053969 4.319650 5.094406 5.197574 3.067126 0.000000 5.331044 6.188085 2.690578 3.338337 2.148527 1.116067 2.822586 4.148676 2.155412 2.731320 4.485702 4.932555 4.411812 2.150050 3.445819 3.083377 3.024498 4.323106 4.289787 4.813114 2.346024 3.074403 0.000000 3.127536 8.447633 2.791828 2.173563 3.461534 2.910518 1.108843 4.060102 2.189640 4.677301 2.811475 3.942884 3.504784 4.326450 5.724915 5.483312 4.841515 6.751034 6.242293 7.076583 2.450271 4.097945 2.686148 0.000000 3.036003 8.722357 3.505508 2.194288 4.031012 3.548989 1.106125 4.632221 2.195994 5.510293 2.968414 4.405359 2.746520 4.784610 6.360139 6.004005 5.104916 7.193336 6.462416 7.393756 3.692553 4.213271 3.836649 1.776385 0.000000 4.535266 9.361659 2.223942 3.435069 3.103468 4.430026 4.657961 1.103533 5.152510 3.102900 3.384014 2.220181 4.160331 5.560211 4.549702 5.594990 6.899258 6.935494 8.027475 8.037830 2.447580 3.572296 4.415221 4.723045 5.554111 0.000000 4.226867 9.212738 2.206904 2.861827 2.919376 4.361779 4.319938 1.106177 4.774559 3.441368 3.042462 2.211699 2.895460 5.441214 4.611440 5.539594 6.718206 6.855705 7.841479 7.895983 3.082827 2.817866 4.760540 4.784408 5.027206 1.779752 0.000000 5.003977 6.444055 3.456536 2.889660 2.929069 2.189528 2.202018 4.793911 1.107765 4.312607 4.369626 5.337807 2.874050 2.811221 4.611557 3.971648 3.088574 4.995060 4.332930 5.148356 3.959970 2.763076 3.076368 3.105400 2.495223 5.606755 4.888480 0.000000 5.225913 6.450754 3.909256 3.485486 3.540684 2.195012 2.166010 5.431267 1.106005 4.717917 4.767104 5.827697 4.125422 2.852568 5.113713 4.264121 2.760389 5.227547 4.101037 5.169431 3.911304 3.887541 2.462741 2.451422 2.524981 6.091156 5.847616 1.769505 0.000000 6.256136 7.163369 2.793062 4.249169 2.194062 3.503393 5.065397 2.851510 4.768602 1.106822 5.016595 4.379366 4.717232 3.983398 2.176781 3.499892 5.404032 4.686943 6.246334 5.940841 3.163516 2.560433 3.703298 5.300866 6.086041 2.505274 2.921413 5.076763 5.646976 0.000000 6.293223 6.499996 2.869678 4.303675 2.175979 2.716219 4.618294 3.584430 4.173341 1.109437 5.172682 4.855741 5.193827 3.171221 2.188422 2.945881 4.485972 4.163476 5.373657 5.235057 2.677325 3.075324 2.447829 4.568604 5.716196 3.279546 4.081833 4.785164 4.788526 1.782529 0.000000 2.799184 10.952405 2.980921 3.239395 4.471251 5.349995 4.341666 2.217978 5.475829 5.039420 2.160222 1.107360 4.233863 6.796784 6.550394 7.263763 7.917859 8.674354 9.228630 9.560824 2.832746 4.992842 5.164276 4.152542 4.938444 2.426062 3.081575 6.052558 6.267030 4.765438 5.007779 0.000000 2.835916 11.280085 3.368816 3.264219 4.733355 5.822872 4.679946 2.253795 5.781611 5.470833 2.192449 1.104930 3.569584 7.199453 6.835791 7.605260 8.332577 8.992282 9.614666 9.905224 3.780047 4.860398 5.968143 4.888271 5.081756 2.848311 2.460379 6.050171 6.718885 5.056104 5.783006 1.771939 0.000000 4.243951 7.833848 2.941043 2.219155 2.876152 3.317549 2.799085 3.641753 2.783457 4.286685 3.448236 4.142213 1.102662 4.186988 4.843764 4.855249 4.939542 6.010256 6.082136 6.545792 3.904277 2.218232 4.222398 3.851530 3.041668 4.628956 3.340101 2.217704 3.784467 4.587088 5.048899 5.120841 4.536576 0.000000 3.529924 9.301695 2.872963 2.234840 3.471466 4.416574 3.531722 2.761906 4.101618 4.667294 2.677424 2.958081 1.104825 5.510842 5.556388 5.989577 6.475409 7.245972 7.653930 7.990122 3.886242 2.973958 5.094156 4.373283 3.789720 3.813829 2.256371 3.848330 5.147920 4.576630 5.400545 4.053857 3.014064 1.782259 0.000000 3.045389 9.447051 3.552374 2.190347 4.147164 4.495509 2.801280 3.988400 3.571043 5.610914 2.714328 3.779854 1.104862 5.630823 6.431955 6.468711 6.266453 7.678586 7.509324 8.139984 4.332597 3.779918 5.151775 3.751021 2.540493 5.088800 3.842613 3.235689 4.401665 5.814042 6.203565 4.729773 3.968395 1.786539 1.785452 0.000000 7.686316 5.268908 4.244747 5.292648 2.884368 3.631111 5.767003 4.736909 4.868115 2.170323 6.489755 6.236562 5.286256 3.196400 1.110516 2.156300 4.400961 2.901317 4.823728 4.205482 4.818783 2.594252 4.263248 6.269540 6.654213 4.751512 4.463135 4.782290 5.624804 2.416659 3.083461 6.842014 6.845683 4.646348 5.301445 6.320700 0.000000 8.329112 5.055623 4.754154 6.044604 3.489236 3.942959 6.346860 5.314545 5.443890 2.188437 7.144308 6.801069 6.440070 3.392369 1.107382 2.166920 4.546583 2.702308 4.839779 4.077095 4.943956 3.739277 4.140478 6.566744 7.354230 5.034175 5.351844 5.667386 6.011338 2.579600 2.463672 7.154192 7.556363 5.932415 6.540982 7.490768 1.771607 0.000000 7.199910 4.553322 5.199477 5.174014 4.251193 2.780619 4.109083 6.709776 2.656063 4.979667 6.591546 7.441062 5.591090 2.181138 4.759278 3.436078 1.094540 3.889935 2.149182 3.409240 5.242522 4.472533 3.128697 4.383844 4.522332 7.209309 6.998214 2.807448 2.060507 6.042363 5.063283 7.899272 8.343185 4.927146 6.507103 6.006509 5.295753 5.501643 0.000000 9.814212 2.737843 6.422213 7.360512 4.917484 4.754456 7.294995 7.282349 5.983256 4.190736 8.717903 8.705599 7.511955 3.451548 2.698917 2.174928 3.895449 1.099882 3.439879 2.179636 6.691904 4.878126 5.166462 7.650321 8.130564 7.246855 7.209026 5.940574 6.272939 4.833170 4.524847 9.186358 9.464372 6.708579 7.804953 8.424330 2.894195 2.509765 4.989806 0.000000 9.625545 2.606039 7.255469 7.449514 6.005118 4.766171 6.545664 8.665746 5.026435 6.284011 8.926150 9.621490 7.673481 3.474528 5.464797 3.937943 2.189593 3.429744 1.093786 2.168315 7.352518 6.063173 5.119018 6.844417 6.959704 9.032456 8.817350 4.933628 4.550997 7.324623 6.401875 10.104347 10.498800 6.824897 8.471220 8.152329 5.893159 5.907998 2.494420 4.337083 0.000000 11.484742 0.989264 8.337178 9.044100 6.827179 6.249595 8.664442 9.385200 7.177557 6.362815 10.499362 10.715207 9.139743 4.728283 4.953302 3.949276 4.411308 2.540692 3.244428 1.987117 8.552880 6.752428 6.639401 9.015914 9.344092 9.452652 9.334835 7.036202 7.155890 7.125703 6.593470 11.209740 11.509654 8.225762 9.592349 9.904832 5.135555 4.834773 5.356984 2.376103 3.576880 0.000000 0.9190458 0.1750053 0.1549638 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= 234 234 235 235 235 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12160 LenP2D= 39557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.20D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 235 236 236 236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -848.010285350589 -848.105638628490 -0.095353277901 -848.354629496128 -0.248990867638 -847.710910239932 0.643719256196 -848.355106437337 -0.644196197405 -848.428355387476 -0.073248950138 -848.428709504285 -0.000354116809 -848.428827254096 -0.000117749811 -848.428834803332 -0.000007549236 -848.429190626719 -0.000355823388 -848.429191092313 -0.000000465594 -848.429191091161 0.000000001153 -848.429191474819 -0.000000383658 -848.429191496955 -0.000000022136 -848.429191499258 -0.000000002303 -848.429191499411 -0.000000000154 -848.429191499425 -0.000000000014 -848.429191499445 -0.000000000020 -848.429191499 18 8.452306830558e+02 -5.141279704326e+03 1.864510594793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 2818572288 MDV= 2371650636 LenX= 2371650636 LenY= 2371590659 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.95586560e-01 1.49116395e+00 2.45247863e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035429856 -0.035596314 -0.008062795 0.031205640 -0.014475562 0.002276168 0.014821151 0.004350073 0.011009783 0.003757454 0.004740896 -0.011020882 -0.000359984 0.000365240 -0.012669502 -0.002721063 -0.000921891 0.005928531 -0.000876051 -0.005881864 -0.001150072 0.000759733 0.013638028 -0.003000339 0.002832449 0.001665086 0.001031019 0.001762325 -0.000655778 0.002758952 0.006673700 0.007159214 0.006915485 0.011351735 0.004517266 0.007741885 -0.000949118 0.002019062 0.004534472 -0.009011427 -0.002225275 -0.001202740 -0.001143071 0.002648929 -0.002655559 0.002464917 0.002921543 0.002899423 0.001746815 -0.000568752 0.000988116 -0.011404241 0.004966843 -0.001770683 0.001638821 -0.019390081 -0.003546598 -0.015879148 0.004991975 -0.001137706 -0.000543827 -0.005182295 -0.006391033 0.000880583 -0.001569837 0.007897418 -0.005744527 0.003220238 -0.008354633 -0.002275028 0.001655245 -0.006656282 -0.002121723 -0.005663567 0.002507871 0.002634393 0.006162924 -0.001508817 0.001021529 0.002090029 0.006392054 0.002683420 -0.000776505 0.006693281 0.004312196 -0.004545776 -0.003097802 -0.004765279 0.005232022 0.001971195 -0.000956009 -0.001104835 -0.007442279 -0.006189211 0.001917935 -0.005137520 -0.010291416 0.000506922 -0.000633818 0.006534922 0.000123348 0.001109639 -0.002078585 0.006212401 0.003174677 -0.002919848 -0.005216650 -0.001134586 -0.000070126 0.004329707 0.006889549 0.005554689 0.005392250 -0.000449120 -0.004312185 -0.004463688 -0.000366511 0.002831298 0.007789384 0.001206416 0.005270052 -0.002939431 0.000122972 0.009303903 0.012561540 0.003340374 0.035596314 0.007752966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.443102084990 -848.443119120152 -0.000017035162 -848.443119069077 0.000000051075 -848.443119181010 -0.000000111933 -848.443119198218 -0.000000017209 -848.443119200065 -0.000000001847 -848.443119200159 -0.000000000094 -848.443119200166 -0.000000000006 -848.443119200181 -0.000000000015 -848.443119200 9 8.440707991799e+02 -5.103852711101e+03 1.846509093831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 2818572288 MDV= 2371650636 LenX= 2371650636 LenY= 2371590659 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790103 -18.754391 -9.982427 -9.963629 -9.915476 -9.914247 -9.907761 -9.905961 -9.905668 -9.905556 -9.903564 -9.902987 -9.902814 -9.902732 -9.900870 -9.898380 -9.896847 -9.895177 -9.894303 -9.893768 -0.966758 -0.949345 -0.795294 -0.778454 -0.738106 -0.720316 -0.694951 -0.677040 -0.660843 -0.645220 -0.620335 -0.596232 -0.575785 -0.560729 -0.551863 -0.520218 -0.510895 -0.497233 -0.480120 -0.456922 -0.440505 -0.430471 -0.424474 -0.411538 -0.406013 -0.398404 -0.387428 -0.386326 -0.379798 -0.374290 -0.357504 -0.355803 -0.352807 -0.349143 -0.345943 -0.338954 -0.336000 -0.325461 -0.322878 -0.317981 -0.310055 -0.301857 -0.297661 -0.296736 -0.288188 -0.286949 -0.275996 -0.270029 -0.263845 -0.250558 -0.218101 -0.191665 -0.189089 -0.062512 -0.037572 -0.021495 0.032637 0.067746 0.074229 0.082903 0.086014 0.088253 0.100725 0.102036 0.106718 0.110943 0.116982 0.120315 0.128723 0.129629 0.136928 0.138915 0.148448 0.150059 0.154389 0.158802 0.164079 0.168388 0.175671 0.178123 0.181912 0.185968 0.191031 0.195406 0.202614 0.206044 0.214447 0.217682 0.223677 0.226160 0.234732 0.238568 0.242311 0.255476 0.262369 0.267945 0.273461 0.279690 0.283625 0.285859 0.293414 0.297712 0.309092 0.316685 0.325577 0.327125 0.336981 0.338689 0.349735 0.357939 0.362102 0.367487 0.373603 0.377988 0.383447 0.385859 0.388238 0.396010 0.403655 0.410586 0.419904 0.423076 0.427859 0.431880 0.439712 0.447619 0.449489 0.466995 0.469603 0.480357 0.483366 0.503534 0.507423 0.510860 0.520058 0.524777 0.533700 0.543075 0.546376 0.559844 0.579219 0.584635 0.590495 0.599344 0.627332 0.635847 0.639694 0.652161 0.672132 0.696152 0.709515 0.723674 0.735220 0.742865 0.787060 0.800592 0.820348 0.829740 0.857446 0.863720 0.872809 0.879135 0.888141 0.908557 0.926568 0.932993 0.937420 0.958873 0.962029 0.972810 0.979215 0.994200 1.015841 1.020052 1.039365 1.053751 1.065490 1.076143 1.084880 1.106032 1.110375 1.115408 1.133003 1.143045 1.151192 1.176083 1.194624 1.203240 1.231940 1.235353 1.259016 1.260218 1.302901 1.312612 1.339352 1.373571 1.429257 1.441549 1.476447 1.506643 1.617889 1.625501 1.711860 1.733256 22.327709 22.460216 22.535362 22.568299 22.582528 22.596307 22.608692 22.624453 22.647368 22.662979 22.684733 22.697397 22.698445 22.726167 22.733204 22.747629 22.761733 22.807109 41.521710 41.554507 29.117020 29.116724 15.955195 15.956804 15.956850 15.954584 15.957582 15.955966 15.956583 15.954036 15.957006 15.953236 15.956604 15.957276 15.954204 15.954206 15.956842 15.957392 15.956985 15.956000 2.582379 2.654921 1.347405 1.459369 1.444828 1.361210 1.472457 1.596379 1.571890 1.498404 1.501743 1.470173 1.495130 1.451862 1.428194 1.411415 1.605790 1.158054 1.425225 1.326693 1.138375 1.074618 1.283324 1.173827 1.333605 1.344389 1.228393 1.189096 1.143621 1.239938 1.149025 1.228631 1.321015 1.374458 1.511960 1.290276 1.597113 1.357210 1.281826 1.410081 1.714638 1.482043 1.509626 1.411120 1.399541 1.342118 1.270962 1.435082 1.598987 1.481919 1.181105 2.224004 1.608858 2.009720 1.361142 1.627209 1.449945 1.042654 1.190135 1.301044 1.105832 1.418692 1.226234 1.434935 1.089204 1.145077 1.107060 1.308722 1.188667 1.086001 1.353399 1.410993 1.376664 1.355635 1.459519 1.100168 1.206993 1.141124 1.402380 1.471113 1.353598 1.527296 1.475272 1.544514 1.397689 1.105663 1.318399 1.267436 1.627226 1.449508 1.602437 1.603580 1.557654 1.452747 1.432224 1.570456 1.396324 1.446280 1.403166 1.468160 1.591321 1.440906 1.435193 1.384470 1.820209 1.851627 1.994737 1.662449 1.560891 1.704419 2.052505 1.824785 1.901319 2.139967 1.640224 2.054598 2.014602 2.164021 2.319039 1.797964 2.058383 2.160328 2.113286 2.097082 1.874283 1.896778 2.236607 1.689808 1.965625 2.070973 2.223629 2.282226 2.004760 2.352745 2.272542 2.313184 2.079111 1.887669 2.111705 2.217283 2.116559 2.141776 2.095508 2.237658 2.661682 2.148439 2.611340 2.538523 2.408944 2.123748 2.435417 2.241292 2.202997 2.216709 2.246820 2.262136 2.185415 2.270737 2.683844 2.810429 2.475150 2.905600 2.776242 2.712393 2.710076 2.972698 2.887071 2.945192 2.897482 2.937439 3.017717 2.828055 2.957449 3.017503 2.989139 2.864770 2.840562 2.705900 2.873578 2.953504 2.693202 2.740520 2.681358 2.807893 2.847446 2.732937 2.675872 2.686498 2.864252 2.869709 2.816874 2.818384 3.026035 2.852943 2.755335 2.925567 3.036814 2.906756 2.858151 2.941344 3.276201 3.303200 5.119734 4.947670 57.410422 57.415699 57.413547 57.406447 57.409012 57.412519 57.409628 57.402933 57.408841 57.404865 57.373331 57.392865 57.390796 57.397203 57.391998 57.391632 57.396849 57.385064 105.845564 105.842979 8.440707991799D+02 PT3203.400S 2017-04-14T15:09:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.157330 -0.414381 -0.165581 0.337448 -0.093117 -0.190382 -0.544014 -0.574931 -0.500306 -0.532928 0.018682 -0.513771 -0.821835 0.258417 -0.593564 0.316212 -0.362544 -0.629524 -0.421865 0.328958 0.240708 0.253732 0.222569 0.219637 0.231535 0.236896 0.226736 0.229224 0.203279 0.225209 0.225362 0.256820 0.250681 0.240745 0.228902 0.245519 0.228123 0.228559 0.234361 0.224595 0.250503 0.352659 0.00000 -9.91425 -9.90776 -9.90596 -9.90567 -9.90556 -9.90356 -9.90299 -9.90281 -9.90273 -9.90087 -9.89838 -9.89685 -9.89518 -9.89430 -9.89377 -0.96676 -0.94934 -0.79529 -0.77845 -0.73811 -0.72032 -0.69495 -0.67704 -0.66084 -0.64522 -0.62033 -0.59623 -0.57578 -0.56073 -0.55186 -0.52022 -0.51089 -0.49723 -0.48012 -0.45692 -0.44051 -0.43047 -0.42447 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0.62733 0.63585 0.63969 0.65216 0.67213 0.69615 0.70952 0.72367 0.73522 0.74287 0.78706 0.80059 0.82035 0.82974 0.85745 0.86372 0.87281 0.87914 0.88814 0.90856 0.92657 0.93299 0.93742 0.95887 0.96203 0.97281 0.97921 0.99420 1.01584 1.02005 1.03937 1.05375 1.06549 1.07614 1.08488 1.10603 1.11037 1.11541 1.13300 1.14305 1.15119 1.17608 1.19462 1.20324 1.23194 1.23535 1.25902 1.26022 1.30290 1.31261 1.33935 1.37357 1.42926 1.44155 1.47645 1.50664 1.61789 1.62550 1.71186 1.73326 22.32771 22.46022 22.53536 22.56830 22.58253 22.59631 22.60869 22.62445 22.64737 22.66298 22.68473 22.69740 22.69844 22.72617 22.73320 22.74763 22.76173 22.80711 41.52171 41.55451 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13254 0.85914 0.97874 0.85417 1.19498 1.20489 0.96906 0.31551 0.32793 0.34316 1.13231 0.85944 0.94855 0.89962 1.02956 1.11699 1.30635 0.29684 0.32439 0.52297 1.17433 0.81395 0.71666 0.62598 0.87333 0.84987 0.89374 0.04656 0.01844 0.13122 1.17434 0.81385 0.72017 0.54129 0.86224 0.88004 0.84696 -0.06207 -0.01222 -0.06505 1.17430 0.81398 0.71809 0.59398 0.86358 0.86195 0.89781 0.02282 0.01704 0.12283 1.17432 0.81395 0.71881 0.60288 0.85826 0.86487 0.89619 0.02083 0.08033 0.13788 1.17429 0.81413 0.71990 0.67046 0.85910 0.89147 0.90975 0.10349 0.15819 0.22010 1.17428 0.81418 0.71933 0.65708 0.84360 0.89823 0.92013 0.09438 0.18082 0.24701 1.17429 0.81415 0.71958 0.65066 0.86228 0.87936 0.91456 0.10421 0.14685 0.22225 1.17427 0.81415 0.71829 0.66984 0.86922 0.89186 0.90449 0.09255 0.16686 0.20659 1.17474 0.81365 0.79396 0.39287 0.89116 0.89000 0.63874 0.09828 0.07063 0.19382 1.17427 0.81415 0.72311 0.64661 0.89523 0.85609 0.92379 0.13591 0.10056 0.23865 1.17423 0.81423 0.72112 0.72993 0.93149 0.92776 0.84904 0.25332 0.25312 0.14073 1.17435 0.81378 0.74500 0.47764 0.89566 0.90632 0.78946 -0.05592 -0.17849 0.18044 1.17425 0.81414 0.72068 0.66811 0.88057 0.88307 0.91400 0.14610 0.17076 0.21422 1.17439 0.81381 0.75175 0.43842 0.90955 0.90169 0.76618 -0.15844 -0.10494 0.18848 1.17437 0.81400 0.75003 0.55938 0.91914 0.93514 0.76474 0.01312 0.15777 0.26013 1.17428 0.81403 0.73800 0.57498 0.91828 0.90595 0.82469 0.16160 0.17793 0.29289 1.17432 0.81409 0.74592 0.55960 0.92494 0.91395 0.79562 0.10092 0.12811 0.25324 1.17447 0.81399 0.77426 0.32267 0.75369 0.96479 0.80927 -0.00737 -0.08489 0.18614 0.51480 0.26746 0.51659 0.24747 0.51206 0.27963 0.51302 0.27283 0.51276 0.26094 0.51563 0.25319 0.51490 0.26746 0.51427 0.26210 0.51698 0.28304 0.51598 0.26639 0.51377 0.26875 0.50596 0.24645 0.50746 0.24533 0.51237 0.25180 0.51251 0.26017 0.50940 0.24944 0.51153 0.26600 0.51359 0.26132 0.51865 0.25609 0.51436 0.26255 0.51185 0.23857 0.48570 0.16286 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.180111 -0.437024 -0.144076 0.300449 -0.086370 -0.168322 -0.520865 -0.549033 -0.488181 -0.508108 0.042146 -0.508378 -0.794976 0.251754 -0.585881 0.319104 -0.347820 -0.582625 -0.410713 0.292982 0.217742 0.235945 0.208316 0.214151 0.226300 0.231178 0.217640 0.223634 0.199987 0.217634 0.217486 0.247585 0.247216 0.235834 0.227314 0.241157 0.222471 0.225093 0.225256 0.223090 0.249578 0.351443 0.00000 6.30801168e-01 1.54775160e+00 2.88988798e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6033 3.9340 0.7345 4.3112 -140.3075 -114.0783 -119.0501 -1.1320 -0.8862 0.8918 -15.8289 10.4003 5.4286 -1.1320 -0.8862 0.8918 143.3852 -7.7344 -5.7328 36.7592 134.6583 29.7737 -11.3989 0.7325 -1.2595 15.5532 -7827.2017 -1398.0297 -406.2953 106.7029 14.7459 -17.0878 1.0415 17.4978 -2.6153 -1403.2959 -1270.0058 -305.0178 16.9811 -7.8470 7.6523 0 -848.4431192 3.823E-9 3.105E-5 -11.7683704,7.7323696,4.0360008,-0.8416089,-0.6588839,0.6630364 C01 [X(C18H22O2)] 0.6308012 1.5477516 0.2889888 @ -0.000060230 -0.000067008 -0.000021054 -0.000049415 -0.000049282 -0.000013673 0.000014832 0.000089157 0.000061340 0.000044474 0.000012483 0.000110869 0.000010332 0.000000253 -0.000066975 0.000003092 -0.000007690 0.000009015 -0.000022055 -0.000060270 -0.000050167 0.000050790 -0.000005146 -0.000034450 0.000035072 -0.000006884 0.000000456 -0.000039084 -0.000003327 0.000007740 0.000031994 0.000014318 -0.000035434 0.000021058 0.000031531 0.000015654 -0.000011562 -0.000000518 -0.000064589 -0.000031168 -0.000087155 -0.000016837 0.000024415 -0.000017287 -0.000006068 0.000090914 0.000032283 0.000026116 -0.000008581 0.000067936 0.000006436 -0.000103186 -0.000005411 -0.000018212 0.000007771 -0.000036567 -0.000001137 0.000055910 0.000042712 0.000009126 -0.000015954 -0.000028025 -0.000034753 0.000003879 -0.000005790 0.000036641 -0.000017410 0.000008424 -0.000015408 0.000001769 0.000017246 -0.000000786 0.000000523 0.000004386 0.000012238 -0.000016081 -0.000018109 -0.000004475 -0.000003001 -0.000012416 0.000029579 -0.000007194 0.000006040 0.000012949 0.000006359 0.000003516 0.000006995 -0.000007343 0.000003737 0.000002287 0.000010270 -0.000005521 -0.000008074 -0.000031227 0.000009069 -0.000007380 -0.000027168 0.000002224 -0.000008128 0.000011669 -0.000001332 0.000004615 0.000003036 0.000011560 0.000006462 -0.000004358 -0.000005043 0.000015096 -0.000018263 0.000011791 0.000009346 0.000014878 0.000013972 0.000012536 -0.000006125 -0.000009963 0.000000823 0.000020980 0.000006268 0.000000894 0.000001546 0.000006029 0.000000105 0.000013844 0.000037807 0.000010282 248.19139999999987 AuxInfo=1/0/N:13,15,19,10,17,8,12,9,7,18,16,20,14,6,5,3,11,4,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3,17.3,20.1/rA:42O1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s5;s1s4;s8s11;s4;s6;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000005870 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:13,15,19,10,17,8,12,9,7,18,16,20,14,6,5,3,11,4,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3,17.3,20.1/rA:42O1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s5;s1s4;s8s11;s4;s6;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29197.inp" -scrdir="/scratch/" chk=000005870-Freq.chk nprocshared=8 mem=31GB #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 000005870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000032 0.016502 0.004741 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.549074e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.8296990273 244 568 244 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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9.228630 9.560825 2.832747 4.992843 5.164276 4.152542 4.938444 2.426062 3.081575 6.052559 6.267030 4.765439 5.007780 0.000000 2.835917 11.280084 3.368815 3.264220 4.733355 5.822872 4.679946 2.253795 5.781611 5.470832 2.192449 1.104931 3.569584 7.199453 6.835791 7.605261 8.332576 8.992282 9.614665 9.905224 3.780047 4.860399 5.968142 4.888271 5.081755 2.848310 2.460379 6.050171 6.718885 5.056104 5.783006 1.771939 0.000000 4.243951 7.833848 2.941042 2.219154 2.876152 3.317549 2.799086 3.641753 2.783457 4.286684 3.448236 4.142213 1.102662 4.186988 4.843764 4.855249 4.939542 6.010256 6.082135 6.545791 3.904277 2.218231 4.222397 3.851531 3.041668 4.628955 3.340101 2.217704 3.784468 4.587088 5.048899 5.120842 4.536576 0.000000 3.529924 9.301695 2.872963 2.234840 3.471466 4.416575 3.531722 2.761907 4.101618 4.667295 2.677424 2.958081 1.104825 5.510842 5.556388 5.989578 6.475409 7.245973 7.653930 7.990122 3.886242 2.973958 5.094155 4.373284 3.789720 3.813829 2.256372 3.848330 5.147921 4.576631 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4.933628 4.550997 7.324624 6.401875 10.104347 10.498800 6.824897 8.471220 8.152329 5.893159 5.907998 2.494419 4.337083 0.000000 11.484743 0.989264 8.337179 9.044100 6.827179 6.249595 8.664443 9.385201 7.177557 6.362815 10.499362 10.715207 9.139743 4.728283 4.953302 3.949276 4.411308 2.540692 3.244429 1.987117 8.552880 6.752429 6.639402 9.015915 9.344093 9.452653 9.334835 7.036203 7.155890 7.125704 6.593470 11.209741 11.509654 8.225762 9.592350 9.904833 5.135555 4.834774 5.356985 2.376103 3.576881 0.000000 C18H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:13,15,19,10,17,8,12,9,7,18,16,20,14,6,5,3,11,4,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3,17.3,20.1/rA:42O1OCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s3;s6s7;s5;s1s4;s8s11;s4;s6;s10;s14s15;s14;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s15;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9190458 0.1750053 0.1549638 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12160 LenP2D= 39557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.20D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -848.046774691228 -848.113427977665 -0.066653286436 -848.349678821124 -0.236250843460 -847.466823335053 0.882855486071 -848.340475527216 -0.873652192162 -848.442150750527 -0.101675223311 -848.442555492759 -0.000404742232 -848.442738074481 -0.000182581722 -848.442750814477 -0.000012739997 -848.443117451497 -0.000366637019 -848.443117214306 0.000000237191 -848.443118049896 -0.000000835590 -848.443118303630 -0.000000253734 -848.443118355211 -0.000000051581 -848.443118359817 -0.000000004607 -848.443118359955 -0.000000000137 -848.443118359990 -0.000000000035 -848.443118360010 -0.000000000020 -848.443118360 18 8.440708011279e+02 -5.103852718714e+03 1.846509100199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275001. IVT= 201066 IEndB= 201066 NGot= 4160749568 MDV= 3713827508 LenX= 3713827508 LenY= 3713767531 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086220. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.36D+02 1.03D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.05D+02 2.50D+00. 126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 3.47D-01 6.66D-02. 126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.54D-04 9.97D-04. 65 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.49D-08 1.42D-05. 5 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.47D-12 3.80D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.31D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 9.93D-15 Solved reduced A of dimension 576 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.308 -1.114 190.239 8.048 4.933 125.219 394.781 6.717 361.369 24.374 19.040 228.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3074.300S 2017-04-14T15:15:53.000+02:00 -18.79010 -18.75439 -9.98243 -9.96363 -9.91548 -9.91425 -9.90776 -9.90596 -9.90567 -9.90556 -9.90356 -9.90299 -9.90281 -9.90273 -9.90087 -9.89838 -9.89685 -9.89518 -9.89430 -9.89377 -0.96676 -0.94934 -0.79529 -0.77845 -0.73811 -0.72032 -0.69495 -0.67704 -0.66084 -0.64522 -0.62033 -0.59623 -0.57578 -0.56073 -0.55186 -0.52022 -0.51089 -0.49723 -0.48012 -0.45692 -0.44051 -0.43047 -0.42447 -0.41154 -0.40601 -0.39840 -0.38743 -0.38633 -0.37980 -0.37429 -0.35750 -0.35580 -0.35281 -0.34914 -0.34594 -0.33895 -0.33600 -0.32546 -0.32288 -0.31798 -0.31006 -0.30186 -0.29766 -0.29674 -0.28819 -0.28695 -0.27600 -0.27003 -0.26384 -0.25056 -0.21810 -0.19167 -0.18909 -0.06251 -0.03757 -0.02149 0.03264 0.06775 0.07423 0.08290 0.08601 0.08825 0.10072 0.10204 0.10672 0.11094 0.11698 0.12032 0.12872 0.12963 0.13693 0.13892 0.14845 0.15006 0.15439 0.15880 0.16408 0.16839 0.17567 0.17812 0.18191 0.18597 0.19103 0.19541 0.20261 0.20604 0.21445 0.21768 0.22368 0.22616 0.23473 0.23857 0.24231 0.25548 0.26237 0.26795 0.27346 0.27969 0.28362 0.28586 0.29341 0.29771 0.30909 0.31668 0.32558 0.32713 0.33698 0.33869 0.34974 0.35794 0.36210 0.36749 0.37360 0.37799 0.38345 0.38586 0.38824 0.39601 0.40366 0.41059 0.41990 0.42308 0.42786 0.43188 0.43971 0.44762 0.44949 0.46699 0.46960 0.48036 0.48337 0.50354 0.50742 0.51086 0.52006 0.52478 0.53370 0.54308 0.54638 0.55984 0.57922 0.58463 0.59050 0.59935 0.62733 0.63585 0.63969 0.65216 0.67213 0.69615 0.70952 0.72367 0.73522 0.74287 0.78706 0.80059 0.82035 0.82974 0.85745 0.86372 0.87281 0.87913 0.88814 0.90856 0.92657 0.93299 0.93742 0.95887 0.96203 0.97281 0.97921 0.99420 1.01584 1.02005 1.03937 1.05375 1.06549 1.07614 1.08488 1.10603 1.11037 1.11541 1.13300 1.14305 1.15119 1.17608 1.19462 1.20324 1.23194 1.23535 1.25901 1.26022 1.30290 1.31261 1.33935 1.37357 1.42926 1.44155 1.47645 1.50664 1.61789 1.62550 1.71186 1.73326 22.32771 22.46022 22.53536 22.56830 22.58253 22.59631 22.60869 22.62445 22.64737 22.66298 22.68473 22.69740 22.69844 22.72617 22.73320 22.74763 22.76173 22.80711 41.52171 41.55451 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.180110 -0.437024 -0.144119 0.300493 -0.086358 -0.168360 -0.520879 -0.549019 -0.488147 -0.508116 0.042140 -0.508374 -0.794987 0.251770 -0.585874 0.319098 -0.347828 -0.582621 -0.410717 0.292981 0.217746 0.235948 0.208321 0.214152 0.226298 0.231178 0.217639 0.223626 0.199981 0.217634 0.217488 0.247584 0.247215 0.235833 0.227316 0.241157 0.222471 0.225093 0.225259 0.223089 0.249579 0.351444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.180110 -0.085580 0.073626 0.300493 0.149590 0.039962 -0.080429 -0.100202 -0.064540 -0.072994 0.042140 -0.013574 -0.090681 0.251770 -0.138310 0.319098 -0.122569 -0.359532 -0.161138 0.292981 0.00000 6.35681291e-01 1.54779550e+00 2.77823706e-01 2.54308285e+02 -1.11384376e+00 1.90238666e+02 8.04831265e+00 4.93252745e+00 1.25218840e+02 -11.4863 -8.3009 -5.0166 0.0002 0.0004 0.0006 30.7978 56.3441 79.5280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6073 56.3259 79.5224 113.6491 127.3859 158.6439 184.3435 208.0278 228.4841 233.4208 236.2704 260.1887 277.7987 297.3772 336.1678 350.4299 362.5041 372.4048 399.1089 435.8093 440.5501 454.4366 479.3193 504.7016 511.2136 544.5651 558.3421 565.2012 577.2712 618.5112 635.6950 698.1013 710.4503 724.7251 779.6830 815.0885 821.5948 827.4562 836.3940 842.9633 862.0727 887.5732 909.6281 926.3962 941.4195 952.0580 973.5222 988.9823 1001.5930 1006.2995 1017.8691 1038.9875 1055.4497 1072.6725 1083.9083 1101.2656 1117.3550 1127.7086 1134.7548 1137.2512 1158.2863 1168.5811 1175.4274 1190.0327 1198.0467 1212.5558 1220.9245 1239.5239 1242.5473 1251.5135 1258.3310 1261.3551 1283.9819 1289.7145 1292.2953 1294.6975 1316.1763 1323.6730 1329.3605 1337.8404 1341.9267 1354.6903 1376.0684 1380.8946 1384.0037 1426.5336 1429.2960 1455.9133 1460.2583 1469.6478 1471.7623 1473.7695 1489.6719 1491.0375 1500.5398 1601.1362 1619.5733 1653.4482 2899.3411 2905.2871 2956.0233 2960.7814 2972.6880 2978.0005 2986.3692 2990.5540 2998.3315 3005.1727 3016.1940 3035.6000 3039.0321 3048.9950 3056.2005 3071.8029 3079.9699 3091.4827 3094.9437 3142.5395 3171.5321 3580.7305 4.4467 4.3718 4.4083 3.6289 3.7973 1.9815 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