Gaussian 09 GINC-KIMIK2123 CBGUSER 000066419 EM64L-G09RevD.01 30-May-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 264.19079999999985 0 1 AuxInfo=1/0/N:13,20,18,10,12,11,9,19,14,21,15,7,6,17,5,16,8,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,14.3,16.3,20.1/rA:43OO1OCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s4;s6;s7;s2s14;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10528.inp" -scrdir="/scratch/" chk=000066419.chk nprocshared=8 mem=31GB #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 000066419 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 16 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 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 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 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 8 39 16 21 43 5 8 9 13 6 10 22 7 14 23 11 15 24 12 25 11 26 27 12 28 29 30 31 32 33 34 35 36 16 37 38 17 18 17 19 20 40 21 41 21 42 1.4145 0.9723 1.2284 1.3605 0.9727 1.5398 1.5406 1.5325 1.5495 1.5297 1.5266 1.1032 1.5543 1.5277 1.0982 1.5532 1.5241 1.1007 1.5409 1.0974 1.5386 1.0979 1.0966 1.5394 1.0947 1.0958 1.097 1.097 1.0959 1.0957 1.0932 1.0946 1.0963 1.5091 1.0961 1.096 1.4087 1.4057 1.4859 1.4027 1.3972 1.0859 1.3919 1.0874 1.3897 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 26 5 5 5 12 12 28 7 7 7 9 9 30 8 8 8 10 10 32 4 4 4 34 34 35 6 6 6 16 16 37 7 7 17 2 2 14 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 1 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 43 8 9 13 9 13 13 6 10 22 10 22 22 7 14 23 14 23 23 11 15 24 15 24 24 4 12 25 12 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 34 35 36 35 36 36 16 37 38 37 38 38 17 18 18 14 17 17 16 19 19 20 40 40 21 41 41 21 42 42 19 20 20 107.5121 108.9224 99.388 107.8387 114.7023 114.7529 110.3723 109.5876 112.6377 103.5137 108.3952 119.0953 106.6893 105.9888 109.2841 111.394 109.7996 109.4954 109.2477 107.5828 111.9439 109.4852 108.0601 114.76 106.3645 105.7931 113.8082 110.8875 107.9435 104.028 110.5772 109.5397 111.5797 110.0377 110.7027 108.403 109.6731 106.2796 104.0346 112.0094 111.5021 111.3074 110.3941 107.6271 114.1203 109.8457 109.7275 109.4654 107.2489 106.0988 106.2162 112.2164 110.0172 110.7638 110.8214 106.8615 112.7675 112.4587 110.5354 106.8468 106.8412 107.0469 111.7748 109.6019 111.4927 107.4744 108.0672 108.2833 120.5203 121.7495 117.6711 120.9043 120.4833 118.5616 120.8385 120.9082 118.2499 121.3179 121.2646 117.4173 120.1578 121.0073 118.8344 120.1425 119.1451 120.712 120.1074 120.1128 119.7784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 39 39 39 43 43 8 8 8 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 14 14 14 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 11 11 24 24 1 1 1 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 37 37 38 38 7 7 18 18 7 7 17 17 2 2 14 14 15 15 16 16 15 15 40 40 17 17 41 41 18 18 42 42 1 1 1 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 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 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 12 25 19 20 6 10 22 6 10 22 6 10 22 1 12 25 1 12 25 1 12 25 11 26 27 11 26 27 11 26 27 34 35 36 34 35 36 34 35 36 7 14 23 7 14 23 7 14 23 12 28 29 12 28 29 12 28 29 11 15 24 11 15 24 11 15 24 16 37 38 16 37 38 16 37 38 9 30 31 9 30 31 9 30 31 17 18 17 18 17 18 10 32 33 10 32 33 10 32 33 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 2 17 2 17 2 17 16 19 16 19 20 40 20 40 15 19 15 19 21 41 21 41 21 42 21 42 3 20 3 20 3 19 3 19 175.0249 58.1558 -61.8353 -179.8886 -0.3136 177.2886 47.3414 -64.8977 -62.7757 167.2772 55.038 59.6147 -70.3325 177.4284 -162.4965 -41.7052 75.8132 82.7862 -156.4224 -38.9041 -41.617 79.1744 -163.3073 56.6852 -63.6874 179.1306 166.3836 46.011 -71.1709 -68.7997 170.8277 53.6457 -59.964 60.9391 -179.4846 -171.2084 -50.3054 69.271 61.4751 -177.6218 -58.0455 59.8727 -179.0087 -59.9393 -178.6731 -57.5545 61.515 -58.942 62.1766 -178.7539 -34.6322 -154.9659 84.3504 -160.5603 79.1059 -41.5777 79.3516 -40.9821 -161.6658 -50.7415 -179.1684 66.0579 -173.0065 58.5666 -56.2071 69.4097 -59.0172 -173.791 -178.0703 62.8845 -56.9919 -57.0752 -176.1205 64.0032 61.5467 -57.4986 -177.3749 48.2314 -75.1199 168.6097 173.8117 50.4604 -65.81 -69.5853 167.0633 50.7929 -30.7968 152.0653 -157.6469 25.2152 85.4237 -91.7142 144.1178 22.9466 -95.8864 21.3866 -99.7845 141.3825 -96.8479 141.9809 23.148 -51.6734 71.8835 -173.4275 69.6534 -166.7897 -52.1007 -174.7076 -51.1507 63.5384 8.0313 130.1308 -111.4404 128.837 -109.0635 9.3653 -111.7052 10.3943 128.823 -155.857 26.7225 -35.5594 147.02 81.0975 -96.3231 0.341 -178.9739 177.593 -1.7219 178.9282 -0.9458 1.7121 -178.1619 -175.1071 4.2256 2.3247 -178.3426 0.6951 -179.5461 -178.6371 1.1217 -0.6659 179.5622 179.2128 -0.5591 179.9825 0.406 0.2184 -179.358 -179.9994 -0.423 -0.2312 179.3452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12965 LenP2D= 42034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.59D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00179 0.00280 0.00487 0.00598 0.00874 0.01084 0.01118 0.01264 0.01568 0.01675 0.01731 0.02066 0.02089 0.02119 0.02171 0.02178 0.02211 0.02214 0.02307 0.02558 0.02794 0.03402 0.03504 0.03655 0.03988 0.04104 0.04457 0.04571 0.04577 0.04679 0.04880 0.04905 0.05040 0.05210 0.05239 0.05327 0.05533 0.05548 0.05678 0.05728 0.05791 0.05870 0.06191 0.06962 0.07169 0.07193 0.07407 0.08103 0.08211 0.08405 0.09532 0.10076 0.10519 0.11160 0.11859 0.13430 0.13902 0.15374 0.15715 0.15935 0.16001 0.16008 0.16012 0.16048 0.16079 0.16677 0.17309 0.18558 0.19008 0.19859 0.21820 0.22271 0.22764 0.23425 0.24673 0.24750 0.24939 0.25047 0.26240 0.26694 0.27179 0.27726 0.27799 0.28344 0.28747 0.29105 0.29334 0.29477 0.29736 0.31796 0.32844 0.33366 0.33638 0.33858 0.33927 0.33998 0.34003 0.34034 0.34081 0.34101 0.34125 0.34139 0.34183 0.34221 0.34288 0.34415 0.34564 0.35035 0.35139 0.35310 0.36676 0.40496 0.41613 0.42838 0.44408 0.45818 0.46810 0.47753 0.51372 0.52863 0.53927 0.88183 RFO step: Lambda=-7.54391086D-08. 1 2 0.00074223 0.00000069 0.00000074 0.00000035 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 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 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 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-1.01079 1.06197 0.92353 3.03766 -1.17277 1.03085 -3.14141 -1.04191 -3.09998 -0.98906 1.11044 -0.98999 1.12093 -3.06275 -0.55734 -2.67383 1.52480 -2.77796 1.38873 -0.69582 1.40132 -0.71517 -2.79972 -0.90746 3.13239 1.11479 -3.05081 0.98904 -1.02857 1.17220 -1.07114 -3.08874 -3.10367 1.04097 -1.01815 -0.99542 -3.13396 1.09010 1.06938 -1.06917 -3.12829 0.87247 -1.27540 2.98095 3.08459 0.93672 -1.09012 -1.13696 2.99835 0.97151 -0.52554 2.63999 -2.75777 0.40776 1.47089 -1.64677 2.53401 0.45244 -1.61704 0.41807 -1.66350 2.55020 -1.60681 2.59481 0.52532 -0.91467 1.22476 -3.03730 1.18534 -2.95841 -0.93728 -3.05899 -0.91956 1.10157 0.08527 2.13910 -2.04444 2.19862 -2.03074 0.06891 -1.99420 0.05963 2.15928 -2.64678 0.50311 -0.46615 2.68373 1.53707 -1.59623 0.02547 -3.11325 -3.13896 0.00551 3.11162 -0.03236 -0.00676 3.13245 -3.13806 0.00076 -0.00482 3.13400 0.00007 3.13927 -3.13876 0.00045 0.00242 -3.14156 -3.13683 0.00237 3.13726 -0.00461 -0.00191 3.13941 -3.13847 0.00341 0.00553 -3.13577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000012 0.004670 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.843376e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 8 39 16 21 43 5 8 9 13 6 10 22 7 14 23 11 15 24 12 25 11 26 27 12 28 29 30 31 32 33 34 35 36 16 37 38 17 18 17 19 20 40 21 41 21 42 1.4693 0.9896 1.2666 1.4053 0.9894 1.5606 1.5515 1.5459 1.5514 1.5382 1.5535 1.1163 1.5631 1.544 1.1101 1.556 1.5332 1.1166 1.5648 1.1143 1.553 1.1109 1.1066 1.5691 1.1041 1.1062 1.1074 1.1072 1.1057 1.1054 1.1032 1.1043 1.103 1.5261 1.1043 1.113 1.4326 1.4159 1.5004 1.416 1.4109 1.0935 1.4058 1.0939 1.4172 1.0982 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 14 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 26 5 5 5 12 12 28 7 7 7 9 9 30 8 8 8 10 10 32 4 4 4 34 34 35 6 6 6 16 16 37 7 7 17 2 2 14 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 1 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 39 43 8 9 13 9 13 13 6 10 22 10 22 22 7 14 23 14 23 23 11 15 24 15 24 24 4 12 25 12 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 34 35 36 35 36 36 16 37 38 37 38 38 17 18 18 14 17 17 16 19 19 20 40 40 21 41 41 21 42 42 19 20 20 109.0348 111.0752 99.2268 108.2175 113.7031 115.2364 109.3607 110.733 112.6573 104.4252 106.1665 119.7403 106.1588 106.8603 108.8852 112.2077 109.4078 109.1543 108.7787 108.3489 112.671 110.4391 105.3911 113.8309 106.6135 107.3138 110.7876 114.213 109.1741 104.5226 108.4587 109.4825 111.4602 108.9332 110.6164 109.0874 109.7028 106.9185 103.8962 111.9124 110.8135 112.1891 111.0262 107.0749 113.2461 109.2186 109.5728 110.0922 108.1289 106.346 105.755 108.6361 111.8149 111.0286 112.0221 107.5755 112.0748 112.1857 109.1233 107.5566 108.4179 107.3049 113.1548 112.3185 108.9026 107.9334 107.5136 106.7162 120.5269 122.1034 117.3562 121.0752 121.7433 117.1799 121.3308 121.136 117.5331 121.8317 119.8797 118.2885 120.133 119.1577 120.7092 119.8135 119.8148 120.3716 117.2945 122.9773 119.7282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 39 39 39 43 43 8 8 8 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 14 14 14 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 11 11 24 24 1 1 1 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 37 37 38 38 7 7 18 18 7 7 17 17 2 2 14 14 15 15 16 16 15 15 40 40 17 17 41 41 18 18 42 1 1 1 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 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 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 12 25 19 20 6 10 22 6 10 22 6 10 22 1 12 25 1 12 25 1 12 25 11 26 27 11 26 27 11 26 27 34 35 36 34 35 36 34 35 36 7 14 23 7 14 23 7 14 23 12 28 29 12 28 29 12 28 29 11 15 24 11 15 24 11 15 24 16 37 38 16 37 38 16 37 38 9 30 31 9 30 31 9 30 31 17 18 17 18 17 18 10 32 33 10 32 33 10 32 33 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 2 17 2 17 2 17 16 19 16 19 20 40 20 40 15 19 15 19 21 41 21 41 21 42 21 42 3 20 3 20 3 19 3 -179.0002 63.3022 -59.6226 179.9542 -0.0249 177.6954 46.2102 -66.5192 -61.7605 166.7542 54.0249 61.7113 -69.774 177.4967 -166.0673 -42.5972 74.1258 78.6738 -157.8561 -41.133 -46.8082 76.6619 -166.6151 56.4026 -64.0159 178.7418 166.3858 45.9672 -71.275 -68.844 170.7375 53.4952 -69.3114 51.8143 170.5913 -179.1812 -58.0554 60.7216 52.7789 173.9047 -67.3184 59.0774 -179.977 -59.6894 -177.5976 -56.652 63.6356 -56.7126 64.233 -175.4794 -31.8903 -153.1464 87.415 -159.1231 79.6208 -39.8178 80.342 -40.9141 -160.3527 -51.988 179.4792 63.8845 -174.7876 56.6796 -58.9151 67.1723 -61.3605 -176.9553 -177.8031 59.6787 -58.3047 -57.0127 -179.531 62.4856 61.2969 -61.2213 -179.2047 49.9596 -73.1126 170.7662 176.7029 53.6308 -62.4904 -65.178 171.7498 55.6286 -30.1326 151.2365 -158.0325 23.3366 84.2517 -94.3792 145.2462 25.9966 -92.5739 24.0165 -95.2331 146.1964 -91.9966 148.7538 30.1833 -52.3678 70.2207 -173.9881 67.9601 -169.4514 -53.6602 -175.2315 -52.643 63.1482 4.8204 122.4776 -117.2266 125.8912 -116.4516 3.8442 -114.3396 3.3176 123.6134 -151.6772 28.7835 -26.7507 153.71 88.0296 -91.5097 1.4586 -178.3709 -179.8472 0.3233 178.2795 -1.8564 -0.3926 179.4714 -179.7788 0.0566 -0.2428 179.5926 0.0009 179.8639 -179.8348 0.0281 0.1374 -180.003 -179.7288 0.1308 179.7521 -0.2681 -0.1087 179.8711 -179.8195 0.2019 0.3216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 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3.543250 4.657866 5.517567 0.000000 4.241306 5.197311 8.949142 2.943851 2.204159 2.841415 4.312086 3.214359 4.371158 1.106171 4.781477 2.220603 2.991901 3.298590 5.326382 4.559798 5.418304 6.563768 6.687836 7.645830 7.699370 3.073328 2.732042 4.735937 3.942520 4.822988 5.111330 1.777635 0.000000 4.905971 5.919390 6.446145 2.895508 3.457151 2.943332 2.186784 4.386959 2.195419 4.787818 1.107417 5.290386 2.870232 4.341653 2.788005 4.710823 4.022149 2.962797 5.036332 4.233493 5.126016 3.964470 2.803960 3.077285 4.780271 3.099261 2.484376 5.617622 4.898833 0.000000 5.381889 6.341066 6.547126 3.500722 3.909642 3.540741 2.191210 4.755485 2.169747 5.434475 1.107198 5.863363 4.128219 4.710340 2.861466 5.085647 4.277574 2.796098 5.268247 4.149285 5.220131 3.915381 3.910781 2.453200 4.735380 2.451802 2.521477 6.079869 5.854335 1.772687 0.000000 2.593040 7.473034 10.883233 2.993969 3.237530 4.512406 5.622623 2.185654 4.472437 2.220293 5.516636 1.105717 3.057267 5.328984 6.928981 6.705505 7.368715 7.993717 8.708243 9.241596 9.560545 3.819053 4.513280 5.920345 3.053937 4.824786 4.835896 2.954379 2.363481 5.673246 6.492830 0.000000 3.101548 7.473742 11.162775 3.385570 3.208151 4.673621 5.679362 2.226235 4.629963 2.232618 5.768033 1.105396 4.159680 5.215224 7.087633 6.725107 7.500949 8.233156 8.895727 9.519637 9.814106 3.252428 5.071718 5.634197 2.408823 4.564817 5.169930 2.401531 2.992350 6.241420 6.618040 1.784002 0.000000 3.869637 6.094659 7.739382 2.215978 2.963197 2.921018 3.316954 3.511813 2.768411 3.665288 2.761326 4.020551 1.103215 4.357838 4.146327 5.053521 4.920496 4.761880 6.034896 5.903745 6.463626 3.919205 2.303614 4.238423 4.351391 3.826319 3.000810 4.690104 3.437231 2.185185 3.758400 4.042033 5.108970 0.000000 3.098785 6.536495 9.113517 2.218198 2.831781 3.424710 4.369051 2.787222 3.522044 2.719554 4.075288 2.750480 1.104313 4.624557 5.414547 5.649466 5.955382 6.286008 7.169174 7.444494 7.836040 3.853293 2.935605 5.078123 3.849434 4.364604 3.804445 3.797957 2.337932 3.817353 5.128797 2.440030 3.843017 1.780894 0.000000 2.456143 7.640993 9.426799 2.178276 3.538149 4.169700 4.531249 2.761823 2.840120 3.948490 3.626938 3.565743 1.103022 5.628120 5.639685 6.582457 6.538171 6.191455 7.725802 7.430938 8.122192 4.322061 3.832784 5.207918 3.699492 3.783167 2.597984 5.044379 3.926817 3.294730 4.467983 3.389484 4.580164 1.789601 1.777869 0.000000 6.382313 2.568002 6.996096 4.298469 2.842206 2.213161 3.517355 5.053752 5.088223 2.880675 4.790140 4.444722 4.754837 1.104256 3.962467 2.141498 3.451032 5.368657 4.603025 6.175331 5.855290 3.204848 2.542878 3.718208 5.341698 5.308854 6.114587 2.624800 2.798949 5.104107 5.661444 5.008760 4.937728 4.669979 4.560865 5.848478 0.000000 6.428308 2.923735 6.651996 4.237607 2.782246 2.176249 2.774224 5.009640 4.557013 3.455323 4.189098 4.808027 5.149178 1.113028 3.323962 2.142428 3.076824 4.685800 4.322901 5.585047 5.434574 2.550076 3.085173 2.463353 4.952633 4.465525 5.659637 3.158832 3.872637 4.830682 4.809650 5.647561 5.177047 5.083944 5.298124 6.164264 1.779114 0.000000 0.989626 9.290971 11.937793 3.343805 4.379272 5.783490 6.275417 2.021573 4.101766 4.201593 5.585676 2.763321 3.752436 6.919575 7.744459 8.288754 8.595935 8.509530 9.966116 9.887630 10.549742 4.550136 5.982460 6.395798 2.375788 4.206768 3.946468 4.932594 4.743876 5.871142 6.241416 2.752720 2.980802 4.823518 3.872246 3.388361 6.967223 7.007184 0.000000 7.253841 5.832179 4.631354 5.126380 5.192796 4.209597 2.797774 6.561404 4.098502 6.670500 2.604850 7.433781 5.409748 5.009903 2.177866 4.726807 3.433590 1.093489 3.908926 2.156107 3.426897 5.333530 4.334893 3.266494 6.655818 4.477390 4.465957 7.229891 6.860310 2.591981 2.112867 7.998130 8.254708 4.668365 6.281277 5.879205 6.027671 5.269020 8.165790 0.000000 9.843730 2.474858 2.626964 7.369681 6.400189 4.898905 4.745437 8.697614 7.296906 7.219868 6.007785 8.669895 7.530515 4.184554 3.463170 2.669019 2.170482 3.909564 1.093941 3.439161 2.177959 6.659015 4.858182 5.099914 8.923012 7.624467 8.147657 7.246708 7.028146 6.000050 6.301013 9.189091 9.353612 6.774149 7.750744 8.489209 4.723809 4.640081 10.665185 5.002818 0.000000 9.613590 6.149932 2.747110 7.382374 7.218864 5.938158 4.757052 8.872256 6.520836 8.582502 4.982736 9.565624 7.479663 6.297239 3.458017 5.417065 3.917549 2.176638 3.439155 1.098245 2.188234 7.407844 5.895078 5.193623 9.014409 6.903781 6.902717 9.029779 8.603266 4.777332 4.584737 10.084561 10.401355 6.572975 8.208739 8.015256 7.254468 6.628327 10.545008 2.475218 4.352640 0.000000 11.416988 5.980198 0.989385 9.040009 8.571517 7.107363 6.256482 10.535017 8.433453 9.747503 6.889483 10.959974 9.069540 7.009978 4.739261 5.724932 4.429514 3.945672 3.241412 2.546313 1.988361 8.799631 6.985296 6.663730 10.723321 8.813603 8.962237 10.031916 9.626103 6.672452 6.690337 11.455818 11.767972 8.118322 9.601899 9.754278 7.808560 7.390033 12.340445 4.648856 3.597998 2.390884 0.000000 0.7198510 0.1679888 0.1431441 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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12906 LenP2D= 41747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.02D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.130054740421 -923.201851883533 -0.071797143111 -923.484482585051 -0.282630701518 -923.430271219100 0.054211365951 -923.563440717994 -0.133169498894 -923.568769126667 -0.005328408673 -923.568962657707 -0.000193531039 -923.569115119154 -0.000152461447 -923.569122304090 -0.000007184936 -923.569002456470 0.000119847620 -923.569002725724 -0.000000269255 -923.569002825494 -0.000000099770 -923.569003111730 -0.000000286236 -923.569003142448 -0.000000030718 -923.569003144651 -0.000000002203 -923.569003144837 -0.000000000186 -923.569003144865 -0.000000000027 -923.569003144885 -0.000000000020 -923.569003145 18 9.202078961715e+02 -5.613281885412e+03 2.039465722471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 4160749568 MDV= 3636123524 LenX= 3636123524 LenY= 3636058567 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.32254960e-01 1.40271070e+00 6.21307458e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 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 -0.009024104 0.029979456 -0.017967826 0.026715513 -0.049676070 -0.008011306 0.026794154 -0.015918299 -0.007856414 -0.002131499 0.012915133 0.002212237 0.007004680 -0.001342048 -0.007288023 -0.004035728 0.001346357 0.011941881 -0.001609961 0.003259028 -0.007634922 0.008991224 -0.012193791 -0.002699492 0.001098764 0.000775231 0.000736157 0.001190415 -0.011595074 -0.001445109 0.004115252 0.000553625 -0.000337705 -0.002505405 -0.012388480 0.006938389 -0.001546695 -0.002702778 0.001468373 -0.001793230 0.003623515 -0.011031816 -0.009208396 0.012202358 0.003961942 -0.013911015 0.029548133 0.008271749 -0.001551221 -0.002410392 -0.002899783 -0.001950130 0.005206585 0.000176107 0.007902725 -0.007865457 -0.002454840 -0.011210707 0.013924689 0.004678689 -0.013875383 -0.004201951 0.002656413 -0.000124881 0.003802003 0.007461667 0.000223976 0.002339189 -0.006639218 -0.004442249 -0.004454510 0.008550601 0.006056954 -0.000776301 0.012076661 -0.002800732 -0.002615908 0.007796055 -0.002220836 0.005836274 -0.002224631 0.002220631 -0.006367064 0.001460832 0.003356710 -0.001917000 -0.005733415 0.002486019 0.000890622 -0.006412846 0.004240941 0.004565437 0.003631573 -0.003327816 0.004485811 -0.005276395 -0.004806577 -0.004715560 0.003948609 0.007465719 -0.000037507 -0.000347710 -0.003567053 -0.004677844 -0.002682373 -0.004330518 0.003314867 0.001250275 -0.001144038 -0.007293195 0.000946344 -0.002561521 -0.000825749 0.008483106 -0.015880646 -0.001569007 0.001264797 -0.005187636 0.003555867 0.000606069 -0.000783794 -0.005702974 -0.000003495 0.004706831 0.006932924 -0.000303966 0.010961264 0.012189853 -0.001267244 0.049676070 0.009129332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.585389251586 -923.585416312403 -0.000027060817 -923.585416285363 0.000000027040 -923.585416490343 -0.000000204981 -923.585416569523 -0.000000079180 -923.585416580190 -0.000000010666 -923.585416581482 -0.000000001293 -923.585416581563 -0.000000000081 -923.585416581526 0.000000000037 -923.585416582 9 9.189360155880e+02 -5.572374091492e+03 2.019829506877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 4160749568 MDV= 3636123524 LenX= 3636123524 LenY= 3636058567 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 -18.797397 -18.758847 -18.745914 -9.982273 -9.974888 -9.947181 -9.923079 -9.922327 -9.919004 -9.915324 -9.915310 -9.909035 -9.907686 -9.907205 -9.901149 -9.900950 -9.898186 -9.895553 -9.895307 -9.891954 -9.874361 -0.975433 -0.940520 -0.926423 -0.798496 -0.781351 -0.742064 -0.713529 -0.692948 -0.685321 -0.660794 -0.637965 -0.620035 -0.605768 -0.579687 -0.561016 -0.548476 -0.523409 -0.516246 -0.511435 -0.480978 -0.456521 -0.453647 -0.442206 -0.435236 -0.426340 -0.418545 -0.401089 -0.392620 -0.387885 -0.382460 -0.375448 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-0.13502 0.12208 -0.04361 -0.05888 0.05760 -0.03507 -0.06413 0.33419 0.00592 0.00949 0.03830 -0.02716 -0.01800 0.01991 -0.02624 -0.01142 0.00938 -0.01229 0.00248 -0.02458 -0.03817 -0.04243 0.00944 0.01451 0.00489 0.02326 -0.00202 -0.00746 0.00038 0.00411 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85943 0.94457 0.91555 0.97620 1.19750 1.26592 0.21342 0.46404 0.47993 1.13254 0.85914 0.97636 0.86539 1.26865 1.13207 0.96401 0.38343 0.27827 0.35008 1.13231 0.85943 0.94933 0.89873 1.02264 1.12260 1.30790 0.28143 0.32879 0.52430 1.17436 0.81387 0.72154 0.51171 0.85347 0.86441 0.85842 -0.06425 -0.04550 -0.08704 1.17433 0.81394 0.71614 0.62145 0.86783 0.85516 0.89263 0.03944 0.02846 0.11801 1.17431 0.81397 0.71893 0.59652 0.86964 0.84814 0.90318 0.06654 0.00688 0.15019 1.17431 0.81396 0.71870 0.60193 0.85432 0.87399 0.89537 0.01462 0.08605 0.14643 1.17449 0.81391 0.73685 0.60451 0.81478 0.81421 0.89636 0.07970 0.06726 0.19345 1.17429 0.81410 0.71990 0.66742 0.85904 0.90141 0.89749 0.11162 0.18059 0.19500 1.17429 0.81418 0.72006 0.65137 0.84134 0.89673 0.91814 0.09983 0.17980 0.25798 1.17428 0.81415 0.71920 0.65175 0.86586 0.87496 0.91790 0.10734 0.14565 0.21614 1.17431 0.81417 0.72107 0.63559 0.87558 0.85755 0.91940 0.15560 0.10669 0.19622 1.17421 0.81425 0.72000 0.73251 0.92909 0.92786 0.86113 0.23809 0.27056 0.15138 1.17424 0.81404 0.72093 0.68775 0.86732 0.91000 0.91189 0.09836 0.17798 0.22686 1.17438 0.81371 0.75067 0.46493 0.90357 0.91333 0.76269 -0.08858 -0.21874 0.15876 1.17464 0.81366 0.78923 0.39009 0.91015 0.87807 0.66625 0.13196 0.06616 0.17619 1.17435 0.81375 0.74771 0.50472 0.91345 0.90473 0.79155 -0.09808 -0.09292 0.22121 1.17435 0.81398 0.74958 0.56620 0.91124 0.94195 0.77069 0.01573 0.16586 0.25155 1.17432 0.81396 0.74849 0.58790 0.92045 0.94243 0.76770 0.15857 0.17303 0.22127 1.17434 0.81407 0.74490 0.55516 0.91998 0.91171 0.79517 0.14475 0.09481 0.26888 1.17445 0.81399 0.77321 0.32896 0.76036 0.96579 0.80668 -0.00517 -0.10765 0.19082 0.51555 0.27452 0.51602 0.21779 0.51064 0.26889 0.51810 0.28035 0.51373 0.29536 0.51333 0.25700 0.51669 0.26816 0.51530 0.24972 0.51424 0.26154 0.51653 0.29079 0.51119 0.25954 0.51562 0.28317 0.51453 0.26898 0.51353 0.26229 0.50780 0.23397 0.50993 0.22730 0.50545 0.25927 0.48985 0.17168 0.51809 0.24306 0.50492 0.19194 0.51334 0.26473 0.48508 0.15976 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 O 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 -0.448900 -0.209945 -0.427481 0.399020 -0.127393 -0.148302 -0.179688 -0.195511 -0.520867 -0.553734 -0.487229 -0.456189 -0.819078 -0.589360 0.365274 0.003600 0.119529 -0.361139 -0.508122 -0.423761 0.298572 0.209934 0.266189 0.220463 0.201545 0.190903 0.229663 0.215149 0.234985 0.224216 0.192688 0.229269 0.201206 0.216492 0.224172 0.258234 0.262763 0.235276 0.338471 0.238852 0.303140 0.221930 0.355162 0.00000 -9.90803801e-01 1.49434505e+00 6.87545177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5184 3.7982 1.7476 4.8809 -114.9715 -130.8102 -125.3046 27.8219 -4.9038 -0.5190 8.7240 -7.1148 -1.6091 27.8219 -4.9038 -0.5190 -8.2335 50.4788 6.8957 26.4498 69.9478 27.8082 2.6338 -8.4993 5.3503 -11.5763 -6402.5014 -1860.1017 -414.9433 582.7572 -182.5871 174.8692 -20.2313 -16.4029 -9.6494 -1473.2923 -1348.7717 -359.1762 -15.2183 -14.5466 -10.3954 0 -923.5854166 7.009E-9 3.01E-5 6.4860534,-5.2896902,-1.1963632,20.684912,-3.6458833,-0.3858965 C01 [X(C18H22O3)] -0.9908038 1.494345 0.6875452 @ -0.000046138 0.000011646 -0.000028795 0.000028170 -0.000055181 0.000002354 0.000093538 -0.000012221 -0.000022095 -0.000025506 0.000034307 -0.000016036 0.000022104 -0.000065095 -0.000022328 -0.000019446 -0.000056813 -0.000005516 0.000062617 0.000015193 0.000017298 0.000060800 -0.000015636 0.000053979 0.000007492 -0.000004156 0.000001531 0.000013995 0.000038160 0.000049556 -0.000020116 0.000025620 -0.000003036 -0.000016913 -0.000002401 -0.000043109 0.000031502 0.000014501 0.000002785 0.000045034 0.000032630 -0.000054723 -0.000050233 0.000031329 0.000001122 -0.000071072 0.000110386 -0.000022041 -0.000003050 -0.000079735 0.000020794 0.000008597 -0.000022451 -0.000008798 0.000054333 0.000016449 -0.000010257 0.000032402 -0.000009276 -0.000014246 -0.000148995 0.000018662 0.000019582 -0.000004784 0.000006445 0.000006796 0.000000405 0.000009690 0.000009329 -0.000000365 0.000003133 -0.000009563 -0.000022104 -0.000006040 -0.000017031 0.000005147 -0.000003915 -0.000002254 0.000003406 -0.000016227 0.000004081 -0.000003314 0.000000096 -0.000011959 -0.000001875 0.000007941 0.000006441 -0.000005592 -0.000009013 -0.000001990 0.000000956 -0.000012806 -0.000010054 0.000003397 -0.000015390 0.000028720 0.000016436 0.000017249 0.000013668 -0.000007338 -0.000007691 0.000004547 -0.000012135 0.000009234 0.000012065 0.000000998 -0.000012489 0.000002375 0.000006702 0.000001163 0.000021813 -0.000008358 -0.000005111 0.000024318 0.000000453 0.000013768 0.000021922 -0.000000631 0.000000978 -0.000003970 -0.000017953 -0.000000800 -0.000002076 -0.000006314 -0.000012312 -0.000006768 -0.000006249 0.000006179 -0.000008429 264.19079999999985 AuxInfo=1/0/N:13,20,18,10,12,11,9,19,14,21,15,7,6,17,5,16,8,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,14.3,16.3,20.1/rA:43OO1OCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s4;s6;s7;s2s14;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000066419 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:13,20,18,10,12,11,9,19,14,21,15,7,6,17,5,16,8,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,14.3,16.3,20.1/rA:43OO1OCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s4;s6;s7;s2s14;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18347.inp" -scrdir="/scratch/" chk=000066419-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066419 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 16 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 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 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 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| 0.000136 0.000033 0.018814 0.003408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.165351e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.0231383211 254 592 254 77 77 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 43 43 43 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 0 264.19079999999985 AuxInfo=1/0/N:13,20,18,10,12,11,9,19,14,21,15,7,6,17,5,16,8,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,14.3,16.3,20.1/rA:43OO1OCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s4;s6;s7;s2s14;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.597853 0.000000 11.033372 5.046722 0.000000 2.486809 6.252962 8.603314 0.000000 3.710054 4.953856 7.999283 1.560572 0.000000 5.009347 3.697311 6.499224 2.578923 1.538198 0.000000 5.443336 4.258289 5.799068 3.011615 2.523044 1.563093 0.000000 1.469327 7.312095 10.073663 1.551505 2.370446 3.804401 4.372820 0.000000 3.248400 6.610445 8.129536 1.545893 2.516658 3.024777 2.596262 2.615749 0.000000 3.758676 5.384109 9.095280 2.461048 1.553532 2.674017 3.989522 2.498793 3.824926 0.000000 4.685660 5.737485 6.617195 2.560923 2.947095 2.596035 1.556022 3.962985 1.553015 4.435601 0.000000 2.548241 6.933492 10.380987 2.464432 2.458919 3.893553 4.930829 1.564816 3.866478 1.569068 4.936916 0.000000 2.823334 6.562829 8.660005 1.551447 2.605564 3.135643 3.710906 2.531821 2.548507 3.068424 3.126305 3.075221 0.000000 6.255944 2.434819 6.252189 3.955840 2.558343 1.543956 2.531948 4.919585 4.433702 3.179461 3.935149 4.655136 4.557496 0.000000 6.876637 3.710998 4.266694 4.429757 3.886552 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2.195419 4.787818 1.107418 5.290386 2.870232 4.341654 2.788005 4.710824 4.022149 2.962797 5.036332 4.233493 5.126017 3.964469 2.803960 3.077285 4.780271 3.099260 2.484376 5.617622 4.898832 0.000000 5.381889 6.341065 6.547127 3.500722 3.909641 3.540741 2.191210 4.755485 2.169747 5.434475 1.107198 5.863364 4.128219 4.710340 2.861466 5.085647 4.277574 2.796099 5.268247 4.149285 5.220131 3.915381 3.910781 2.453200 4.735380 2.451802 2.521477 6.079868 5.854335 1.772688 0.000000 2.593040 7.473033 10.883232 2.993968 3.237530 4.512406 5.622623 2.185654 4.472436 2.220293 5.516636 1.105717 3.057266 5.328984 6.928981 6.705504 7.368715 7.993717 8.708243 9.241596 9.560545 3.819053 4.513280 5.920345 3.053938 4.824786 4.835896 2.954378 2.363481 5.673246 6.492830 0.000000 3.101549 7.473742 11.162775 3.385570 3.208151 4.673621 5.679363 2.226236 4.629962 2.232618 5.768033 1.105396 4.159680 5.215223 7.087633 6.725107 7.500949 8.233156 8.895727 9.519637 9.814106 3.252428 5.071718 5.634198 2.408823 4.564818 5.169930 2.401530 2.992350 6.241420 6.618040 1.784003 0.000000 3.869637 6.094659 7.739382 2.215978 2.963198 2.921018 3.316955 3.511813 2.768410 3.665288 2.761326 4.020552 1.103216 4.357838 4.146327 5.053521 4.920496 4.761880 6.034897 5.903744 6.463626 3.919205 2.303614 4.238422 4.351391 3.826319 3.000810 4.690104 3.437231 2.185184 3.758400 4.042033 5.108971 0.000000 3.098785 6.536495 9.113518 2.218198 2.831781 3.424710 4.369052 2.787222 3.522044 2.719554 4.075289 2.750479 1.104313 4.624557 5.414547 5.649466 5.955383 6.286008 7.169175 7.444494 7.836040 3.853293 2.935605 5.078123 3.849434 4.364604 3.804446 3.797956 2.337932 3.817354 5.128797 2.440029 3.843017 1.780895 0.000000 2.456144 7.640993 9.426799 2.178276 3.538149 4.169700 4.531249 2.761823 2.840120 3.948491 3.626938 3.565743 1.103023 5.628120 5.639685 6.582457 6.538171 6.191455 7.725802 7.430938 8.122192 4.322061 3.832784 5.207918 3.699492 3.783167 2.597984 5.044379 3.926817 3.294729 4.467983 3.389484 4.580164 1.789601 1.777870 0.000000 6.382312 2.568002 6.996096 4.298469 2.842206 2.213161 3.517355 5.053752 5.088222 2.880675 4.790139 4.444722 4.754837 1.104255 3.962467 2.141498 3.451033 5.368657 4.603025 6.175331 5.855290 3.204847 2.542878 3.718208 5.341698 5.308854 6.114587 2.624800 2.798949 5.104107 5.661444 5.008759 4.937728 4.669979 4.560865 5.848478 0.000000 6.428308 2.923734 6.651996 4.237607 2.782246 2.176250 2.774225 5.009641 4.557013 3.455323 4.189098 4.808028 5.149178 1.113028 3.323962 2.142427 3.076823 4.685800 4.322901 5.585047 5.434574 2.550076 3.085173 2.463353 4.952634 4.465525 5.659637 3.158833 3.872637 4.830682 4.809650 5.647561 5.177048 5.083944 5.298124 6.164265 1.779114 0.000000 0.989626 9.290971 11.937793 3.343805 4.379272 5.783490 6.275418 2.021573 4.101766 4.201593 5.585677 2.763321 3.752436 6.919575 7.744459 8.288754 8.595935 8.509530 9.966117 9.887631 10.549742 4.550136 5.982461 6.395798 2.375787 4.206768 3.946468 4.932593 4.743875 5.871142 6.241416 2.752721 2.980802 4.823518 3.872246 3.388362 6.967223 7.007184 0.000000 7.253840 5.832179 4.631354 5.126380 5.192796 4.209597 2.797773 6.561404 4.098502 6.670500 2.604850 7.433781 5.409748 5.009903 2.177865 4.726807 3.433589 1.093489 3.908926 2.156106 3.426896 5.333530 4.334893 3.266493 6.655818 4.477389 4.465958 7.229891 6.860310 2.591981 2.112867 7.998130 8.254708 4.668364 6.281277 5.879205 6.027671 5.269020 8.165790 0.000000 9.843730 2.474857 2.626964 7.369681 6.400188 4.898905 4.745437 8.697614 7.296906 7.219867 6.007784 8.669896 7.530515 4.184554 3.463171 2.669019 2.170482 3.909564 1.093942 3.439161 2.177960 6.659015 4.858181 5.099914 8.923012 7.624467 8.147657 7.246708 7.028146 6.000050 6.301013 9.189090 9.353612 6.774149 7.750744 8.489209 4.723809 4.640080 10.665185 5.002818 0.000000 9.613590 6.149931 2.747111 7.382374 7.218864 5.938158 4.757051 8.872256 6.520836 8.582502 4.982735 9.565625 7.479663 6.297240 3.458017 5.417066 3.917549 2.176638 3.439155 1.098245 2.188234 7.407844 5.895078 5.193623 9.014409 6.903780 6.902717 9.029779 8.603266 4.777332 4.584736 10.084561 10.401355 6.572974 8.208740 8.015255 7.254468 6.628327 10.545007 2.475218 4.352641 0.000000 11.416988 5.980198 0.989385 9.040009 8.571517 7.107364 6.256483 10.535017 8.433453 9.747503 6.889483 10.959975 9.069540 7.009978 4.739261 5.724933 4.429514 3.945672 3.241412 2.546313 1.988361 8.799631 6.985297 6.663730 10.723321 8.813603 8.962238 10.031916 9.626103 6.672452 6.690337 11.455818 11.767973 8.118322 9.601899 9.754278 7.808560 7.390033 12.340446 4.648856 3.597999 2.390884 0.000000 C18H22O3 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 0 264.19079999999985 AuxInfo=1/0/N:13,20,18,10,12,11,9,19,14,21,15,7,6,17,5,16,8,4,3,2,1/CRV:2.3,3.3,8.3,10.3,11.3,14.3,16.3,20.1/rA:43OO1OCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s7s9;s8s10;s4;s6;s7;s2s14;s15s16;s15;s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s1;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7198510 0.1679888 0.1431441 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= 14535 NPrTT= 73660 LenC2= 12906 LenP2D= 41747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.02D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.169526175508 -923.315081091332 -0.145554915825 -923.464263125252 -0.149182033920 -920.352487545209 3.111775580043 -923.213017691202 -2.860530145992 -923.565266106107 -0.352248414905 -923.581514071016 -0.016247964909 -923.585047744860 -0.003533673845 -923.585471316829 -0.000423571968 -923.585478932821 -0.000007615993 -923.585482085371 -0.000003152550 -923.585417046508 0.000065038863 -923.585422468023 -0.000005421516 -923.585421515129 0.000000952894 -923.585422647472 -0.000001132343 -923.585422657614 -0.000000010142 -923.585422658700 -0.000000001085 -923.585422659025 -0.000000000325 -923.585422659037 -0.000000000012 -923.585422659066 -0.000000000029 -923.585422659 20 9.189360037044e+02 -5.572374044590e+03 2.019829479905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.18D+02 1.09D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.20D+02 2.52D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.18D-01 5.11D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.40D-04 1.27D-03. 75 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.47D-08 1.89D-05. 5 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 3.19D-12 2.91D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.97D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 598 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.080 -10.240 204.770 11.214 2.024 126.124 401.880 -3.051 418.379 33.325 10.809 231.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6805.500S 2017-05-30T22:38:00.000+02:00 -18.79740 -18.75885 -18.74591 -9.98227 -9.97489 -9.94718 -9.92308 -9.92233 -9.91901 -9.91532 -9.91531 -9.90903 -9.90769 -9.90720 -9.90115 -9.90095 -9.89819 -9.89555 -9.89531 -9.89195 -9.87436 -0.97543 -0.94052 -0.92642 -0.79850 -0.78135 -0.74206 -0.71353 -0.69295 -0.68532 -0.66079 -0.63796 -0.62004 -0.60577 -0.57969 -0.56102 -0.54848 -0.52341 -0.51625 -0.51144 -0.48098 -0.45652 -0.45365 -0.44221 -0.43524 -0.42634 -0.41854 -0.40109 -0.39262 -0.38789 -0.38246 -0.37545 -0.36980 -0.36683 -0.36092 -0.35490 -0.34626 -0.34231 -0.33769 -0.33475 -0.32287 -0.31809 -0.31377 -0.30808 -0.29892 -0.29447 -0.29112 -0.28505 -0.28177 -0.27743 -0.27031 -0.25797 -0.25079 -0.23487 -0.21640 -0.20223 -0.19398 -0.09229 -0.03650 -0.00214 0.02694 0.03348 0.06842 0.07830 0.08054 0.08378 0.09206 0.09924 0.10029 0.11178 0.11919 0.12193 0.12402 0.13073 0.13482 0.14039 0.14441 0.14825 0.15076 0.15385 0.15998 0.16619 0.16990 0.18234 0.18503 0.18680 0.19135 0.19980 0.20675 0.20818 0.21481 0.21827 0.22277 0.22672 0.23030 0.23901 0.24931 0.25012 0.25185 0.26078 0.27025 0.27447 0.28692 0.28822 0.29466 0.29842 0.30445 0.30912 0.31614 0.32038 0.33078 0.33542 0.33900 0.35392 0.35589 0.35798 0.36477 0.36863 0.37384 0.37934 0.38652 0.39557 0.39779 0.40554 0.41407 0.41769 0.42671 0.43092 0.43248 0.43755 0.44467 0.44922 0.45803 0.46483 0.47487 0.48642 0.49581 0.50253 0.51825 0.51856 0.53037 0.53853 0.54457 0.55458 0.56729 0.57102 0.57834 0.58814 0.60294 0.61277 0.62309 0.62994 0.65270 0.67826 0.69144 0.70163 0.70535 0.70900 0.72057 0.73817 0.77654 0.79364 0.80334 0.82418 0.84167 0.84880 0.86411 0.86693 0.88132 0.88857 0.90670 0.91514 0.93308 0.94064 0.94785 0.96509 0.97343 0.99212 1.00130 1.01847 1.02156 1.03346 1.04989 1.06549 1.07090 1.07918 1.08578 1.09608 1.10943 1.13137 1.13948 1.14734 1.15499 1.17402 1.19404 1.21156 1.22784 1.24923 1.25533 1.26895 1.27701 1.32191 1.34320 1.36937 1.43218 1.44039 1.48248 1.53753 1.59574 1.63476 1.71053 1.73171 1.80229 22.32064 22.47618 22.51825 22.56426 22.59522 22.60552 22.61364 22.62959 22.63712 22.67334 22.69427 22.69840 22.70094 22.71367 22.73490 22.74595 22.75004 22.79425 41.51391 41.55903 41.56389 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 O 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 -0.448892 -0.209945 -0.427480 0.398984 -0.127354 -0.148304 -0.179669 -0.195519 -0.520867 -0.553728 -0.487243 -0.456189 -0.819068 -0.589333 0.365279 0.003597 0.119529 -0.361148 -0.508109 -0.423758 0.298566 0.209926 0.266165 0.220445 0.201547 0.190901 0.229670 0.215149 0.234981 0.224217 0.192688 0.229272 0.201207 0.216488 0.224175 0.258233 0.262760 0.235267 0.338471 0.238856 0.303138 0.221930 0.355164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C C C C C C C C C -0.110421 -0.209945 -0.072317 0.398984 0.082572 0.117860 0.040776 0.006028 -0.100296 -0.103598 -0.070338 -0.025710 -0.120171 -0.091306 0.365279 0.003597 0.119529 -0.122292 -0.204971 -0.201827 0.298566 0.00000 -9.87711643e-01 -1.50519671e+00 -6.68083587e-01 2.62080453e+02 -1.02401054e+01 2.04770432e+02 1.12137270e+01 2.02398711e+00 1.26123599e+02 -13.3828 -9.7659 -0.0007 -0.0003 -0.0003 1.7371 33.0838 47.0414 92.4325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0524 47.0044 92.4261 113.0098 116.2590 138.0735 152.0685 186.9742 207.5566 215.2802 235.3961 255.4873 260.0923 268.0970 284.3343 318.4274 349.5661 350.3225 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