Gaussian 09 GINC-KIMIK2019 CBGUSER 000051180 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:16,14,13,21,19,20,17,18,11,6,7,8,9,10,4,5,15,12,2,3,1/E:(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,17.3,18.3,21.1/rA:47O1NNCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s3s4;s3s5;s2;s1s3;s11;s13;s12;s14;s15;s15;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16372.inp" -scrdir="/scratch/" chk=000051180.chk nprocshared=4 mem=7GB #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 000051180 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 12 7 8 11 9 10 12 6 7 9 22 6 8 10 23 24 25 26 27 28 29 30 31 32 33 13 34 35 15 14 36 37 16 38 39 17 18 40 41 42 19 43 20 44 21 45 21 46 47 1.2299 1.47 1.4702 1.4601 1.474 1.4675 1.3991 1.5283 1.545 1.5408 1.097 1.5287 1.5449 1.5394 1.0968 1.0967 1.0968 1.0983 1.0937 1.0971 1.0984 1.0923 1.0971 1.0971 1.0953 1.5278 1.0977 1.0973 1.467 1.5291 1.0925 1.0937 1.5203 1.0963 1.0962 1.3924 1.3924 1.0945 1.0947 1.0947 1.3949 1.0868 1.3949 1.0823 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 7 7 8 9 9 10 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 24 2 2 2 4 4 26 2 2 2 5 5 28 3 3 3 4 4 30 3 3 3 5 5 32 2 2 2 13 13 34 1 1 3 11 11 11 14 14 36 13 13 13 16 16 38 12 12 17 14 14 14 40 40 41 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 2 2 2 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 11 11 10 12 12 7 9 22 9 22 22 8 10 23 10 23 23 5 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 13 34 35 34 35 35 3 15 15 14 36 37 36 37 37 16 38 39 38 39 39 17 18 18 40 41 42 41 42 42 19 43 43 20 44 44 21 45 45 21 46 46 20 47 47 112.088 111.1603 111.1709 116.2698 124.7271 118.8376 109.1986 109.4468 109.1282 112.2432 108.3774 108.3933 109.2276 109.1789 109.1927 112.4289 108.3471 108.4139 107.5157 110.687 110.4632 110.7007 110.4544 107.0487 112.685 110.4732 111.4853 108.9285 105.4979 107.5221 112.7476 109.4551 110.1679 108.5102 108.7336 107.0512 112.7805 111.5686 106.2183 109.4976 109.657 106.8937 112.965 106.429 110.4351 109.7771 110.0476 106.9528 110.327 111.1418 109.5732 110.2021 108.321 107.1809 125.8067 116.2059 117.9865 111.1895 110.0849 112.1316 108.7341 106.5397 108.0115 111.5065 109.9053 109.8543 109.0493 109.1924 107.2303 119.8177 119.8247 120.3576 110.25 111.0603 110.9945 108.0451 108.0815 108.301 119.8238 120.7304 119.4458 119.8163 120.6045 119.5688 119.9994 120.0034 119.9973 119.9986 119.9836 120.0174 120.0043 120.002 119.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 7 7 7 9 9 9 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 7 7 7 22 22 22 8 8 8 10 10 10 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 8 8 8 23 23 23 2 2 2 34 34 34 35 35 35 1 1 3 3 11 11 11 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 12 12 18 18 12 12 17 17 15 15 43 43 15 15 44 44 17 17 45 45 18 18 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 26 27 4 26 27 5 28 29 5 28 29 13 34 35 13 34 35 4 30 31 4 30 31 5 32 33 5 32 33 1 15 1 15 5 24 25 5 24 25 5 24 25 2 26 27 2 26 27 2 26 27 3 30 31 3 30 31 3 30 31 4 24 25 4 24 25 4 24 25 2 28 29 2 28 29 2 28 29 3 32 33 3 32 33 3 32 33 14 36 37 14 36 37 14 36 37 17 18 17 18 16 38 39 16 38 39 16 38 39 40 41 42 40 41 42 40 41 42 19 43 19 43 20 44 20 44 21 45 21 45 21 46 21 46 20 47 20 47 19 47 19 47 52.8252 -69.2717 171.2345 177.926 55.829 -63.6647 -52.7338 -173.6112 68.9348 -177.8287 61.2939 -56.1602 61.4072 -61.147 -179.4171 -172.9795 64.4663 -53.8038 -45.3277 -169.057 74.8131 139.4198 15.6905 -100.4395 45.7413 -74.7948 169.4659 -138.7123 100.7516 -14.9877 -179.9977 -0.3433 4.8624 -175.4832 60.6517 -178.3246 -59.9389 -62.5799 58.4438 176.8295 178.9539 -60.0224 58.3632 -57.5196 65.4446 -179.3804 64.0335 -173.0023 -57.8273 -176.2906 -53.3263 61.8486 53.483 178.3496 -64.6608 -67.928 56.9386 173.9282 172.4053 -62.728 54.2615 -60.544 178.4409 60.0522 62.7637 -58.2514 -176.6401 -178.864 60.1209 -58.2678 57.306 178.7212 -65.1709 -64.0505 57.3647 173.4726 176.1534 -62.4314 53.6765 -54.1561 64.4506 -178.0939 67.2282 -174.165 -56.7096 -173.0145 -54.4077 63.0478 179.1331 58.5678 -61.7056 -57.7631 -178.3284 61.3982 59.1992 -61.3661 178.3605 -90.3119 89.653 90.0004 -90.0346 178.5475 57.498 -60.2572 -60.0939 178.8566 61.1014 56.0939 -64.9556 177.2892 179.6522 -60.6208 59.9222 -58.8003 60.9267 -178.5303 58.0722 177.7992 -61.6578 179.9871 -0.0582 0.0223 179.9771 -179.981 -1.16 -0.0162 178.8048 -0.0157 179.992 -179.971 0.0367 0.0035 179.7517 -178.8298 0.9184 0.003 -179.9363 179.9953 0.056 0.0031 179.9424 -179.7451 0.1943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 14446 LenP2D= 45800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.30D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00226 0.00366 0.00431 0.00540 0.00595 0.00635 0.00830 0.01157 0.01276 0.01305 0.01959 0.02067 0.02140 0.02156 0.02158 0.02164 0.02170 0.02197 0.02204 0.02307 0.02624 0.02989 0.03559 0.03605 0.03686 0.03771 0.04224 0.04286 0.04469 0.04649 0.04739 0.04838 0.04887 0.04891 0.05000 0.05385 0.05489 0.05549 0.05609 0.05651 0.05664 0.05691 0.06065 0.06416 0.06807 0.07025 0.07391 0.08224 0.08246 0.08348 0.08727 0.09210 0.09396 0.09466 0.09572 0.09614 0.09841 0.10084 0.10709 0.12044 0.12323 0.13288 0.14615 0.15353 0.15805 0.15989 0.16000 0.16014 0.16041 0.16083 0.16091 0.16468 0.17375 0.18034 0.19859 0.21391 0.21919 0.22002 0.22128 0.23059 0.23625 0.24480 0.25872 0.26243 0.26999 0.27469 0.27842 0.27988 0.28229 0.29579 0.29743 0.30181 0.30901 0.31447 0.33479 0.33765 0.33883 0.33895 0.33991 0.34002 0.34019 0.34036 0.34044 0.34058 0.34064 0.34104 0.34118 0.34195 0.34275 0.34285 0.34304 0.34370 0.34416 0.34568 0.34707 0.34785 0.35020 0.35204 0.35269 0.35272 0.35337 0.35404 0.35816 0.36917 0.40331 0.42176 0.42729 0.42990 0.46459 0.46656 0.46713 0.48942 0.50044 0.85090 RFO step: Lambda=-2.39353885D-08. 1 2 0.00058348 0.00000020 0.00000022 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 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0.00010 0.00004 0.00004 0.00010 0.00007 0.00007 0.00013 0.00015 0.00008 0.00012 0.00015 0.00008 0.00012 0.00008 0.00001 0.00005 0.00049 0.00063 0.00065 0.00079 0.00096 0.00095 0.00096 0.00110 0.00109 0.00110 0.00099 0.00098 0.00100 -0.00026 -0.00022 -0.00021 -0.00031 -0.00028 -0.00026 -0.00027 -0.00024 -0.00023 0.00011 0.00018 -0.00003 0.00005 -0.00006 -0.00007 0.00009 0.00008 -0.00001 0.00001 -0.00009 -0.00007 -0.00011 -0.00006 -0.00009 -0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00006 0.00006 0.00002 0.00002 2.41149 2.79737 2.80521 2.80019 2.79776 2.79923 2.63243 2.92072 2.92564 2.94264 2.09516 2.92224 2.92502 2.92941 2.09426 2.09388 2.09273 2.12774 2.08864 2.09071 2.12600 2.08023 2.10097 2.09917 2.08341 2.91526 2.12553 2.09380 2.85472 2.92198 2.09322 2.09464 2.91737 2.09698 2.09568 2.68161 2.68001 2.08918 2.09103 2.09082 2.66978 2.07146 2.66611 2.06940 2.67239 2.07078 2.67485 2.07071 2.07092 1.97077 1.98443 1.94197 2.01979 2.17746 2.05769 1.90309 1.91684 1.92229 1.97875 1.88007 1.86194 1.90749 1.90217 1.92264 1.98198 1.87866 1.87032 1.86082 1.93563 1.92612 1.93183 1.93418 1.87608 1.95267 1.94636 1.89608 1.88551 1.91303 1.86823 1.96847 1.88149 1.94098 1.91650 1.88144 1.87278 1.97338 1.90217 1.90868 1.91225 1.88349 1.88172 1.97034 1.89707 1.86381 1.89376 1.94190 1.89529 1.99365 1.94179 1.86720 1.90187 1.89175 1.86214 2.12874 2.08075 2.07310 1.95458 1.89553 1.93261 1.91780 1.89529 1.86600 1.96758 1.90933 1.90550 1.91058 1.91166 1.85583 2.14091 2.05775 2.07918 1.94589 1.93753 1.93603 1.88173 1.88234 1.87760 2.10142 2.09091 2.09043 2.10265 2.06758 2.11270 2.09673 2.09092 2.09551 2.09681 2.09181 2.09449 2.08913 2.09665 2.09732 0.91776 -1.19626 3.03201 -3.13144 1.03773 -1.01719 -0.89995 -3.01865 1.21611 3.12725 1.00855 -1.03987 1.08852 -1.07369 -3.10127 -2.94594 1.17504 -0.85254 -0.78993 -2.92098 1.30910 2.09222 -0.03883 -2.09193 0.81737 -1.28463 2.95691 -2.08342 2.09776 0.05611 -2.82607 0.35308 0.05094 -3.05309 1.09204 -3.08680 -1.00975 -1.08595 1.01840 3.09545 -3.13162 -1.02727 1.04978 -1.02770 1.12117 -3.13211 1.11358 -3.02074 -0.99083 -3.11361 -0.96475 1.06516 0.92948 3.05488 -1.18387 -1.20417 0.92123 2.96566 3.01250 -1.14528 0.89915 -1.06798 3.10842 1.02863 1.10721 -0.99958 -3.07937 -3.12863 1.04777 -1.03203 0.98426 3.08297 -1.16530 -1.14356 0.95515 2.99006 3.07224 -1.11223 0.92268 -0.97742 1.12647 -3.07268 1.15335 -3.02595 -0.94191 -3.05766 -0.95377 1.13027 2.95510 0.83402 -1.20987 -1.14460 3.01750 0.97360 0.87551 -1.24557 2.99372 -2.29850 0.73111 0.80659 -2.44700 3.09894 0.96881 -1.05545 -1.07602 3.07703 1.05277 0.95937 -1.17076 3.08817 3.12708 -1.05771 1.02892 -1.02668 1.07172 -3.12484 1.00176 3.10016 -1.09640 3.04428 -0.06590 0.01600 -3.09418 -3.06528 0.05208 -0.03160 3.08576 0.00907 -3.12510 3.11925 -0.01491 0.02215 -3.13232 -3.09457 0.03414 -0.01875 3.13687 3.11540 -0.01217 0.00322 3.13078 -3.12548 0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.003432 0.000583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.874688e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 12 7 8 11 9 10 12 6 7 9 22 6 8 10 23 24 25 26 27 28 29 30 31 32 33 13 34 35 15 14 36 37 16 38 39 17 18 40 41 42 19 43 20 44 21 45 21 46 47 1.2761 1.4803 1.4844 1.4818 1.4805 1.4813 1.393 1.5456 1.5482 1.5572 1.1087 1.5464 1.5479 1.5502 1.1082 1.108 1.1074 1.126 1.1053 1.1064 1.125 1.1008 1.1118 1.1109 1.1025 1.5427 1.1248 1.108 1.5107 1.5462 1.1077 1.1084 1.5438 1.1097 1.109 1.4191 1.4182 1.1056 1.1065 1.1064 1.4128 1.0962 1.4109 1.0951 1.4142 1.0958 1.4155 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 7 7 8 9 9 10 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 24 2 2 2 4 4 26 2 2 2 5 5 28 3 3 3 4 4 30 3 3 3 5 5 32 2 2 2 13 13 34 1 1 3 11 11 11 14 14 36 13 13 13 16 16 38 12 12 17 14 14 14 40 40 41 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 2 2 2 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 11 11 10 12 12 7 9 22 9 22 22 8 10 23 10 23 23 5 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 13 34 35 34 35 35 3 15 15 14 36 37 36 37 37 16 38 39 38 39 39 17 18 18 40 41 42 41 42 42 19 43 43 20 44 44 21 45 45 21 46 46 20 47 47 112.9134 113.6969 111.2714 115.728 124.7618 117.8922 109.0347 109.8296 110.1401 113.3764 107.7173 106.6827 109.2921 108.9835 110.161 113.5605 107.6365 107.1627 106.6169 110.9049 110.3578 110.6872 110.8214 107.4889 111.8802 111.5188 108.638 108.0275 109.6089 107.0437 112.7848 107.8043 111.2122 109.8045 107.7943 107.3045 113.0655 108.9875 109.3601 109.5662 107.9129 107.8139 112.8937 108.6933 106.7904 108.5042 111.2619 108.5896 114.2256 111.2561 106.981 108.972 108.3879 106.6955 121.9639 119.2227 118.7786 111.9878 108.6001 110.732 109.8825 108.5934 106.9184 112.7343 109.4004 109.1763 109.4651 109.5305 106.3308 122.656 117.9081 119.1289 111.4919 111.0082 110.9299 107.8153 107.85 107.5785 120.402 119.8004 119.7733 120.4728 118.4695 121.0428 120.133 119.8 120.0656 120.1386 119.8517 120.0056 119.6984 120.1309 120.1657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 7 7 7 9 9 9 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 7 7 7 22 22 22 8 8 8 10 10 10 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 8 8 8 23 23 23 2 2 2 34 34 34 35 35 35 1 1 3 3 11 11 11 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 12 12 18 18 12 12 17 17 15 15 43 43 15 15 44 44 17 17 45 45 18 18 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 26 27 4 26 27 5 28 29 5 28 29 13 34 35 13 34 35 4 30 31 4 30 31 5 32 33 5 32 33 1 15 1 15 5 24 25 5 24 25 5 24 25 2 26 27 2 26 27 2 26 27 3 30 31 3 30 31 3 30 31 4 24 25 4 24 25 4 24 25 2 28 29 2 28 29 2 28 29 3 32 33 3 32 33 3 32 33 14 36 37 14 36 37 14 36 37 17 18 17 18 16 38 39 16 38 39 16 38 39 40 41 42 40 41 42 40 41 42 19 43 19 43 20 44 20 44 21 45 21 45 21 46 21 46 20 47 20 47 19 47 19 52.593 -68.5267 173.7319 -179.4076 59.4726 -58.2688 -51.566 -172.9568 69.6715 179.1782 57.7874 -59.5843 62.4165 -61.4705 -177.6443 -168.7438 67.3692 -48.8046 -45.2509 -167.3549 75.0111 119.8844 -2.2197 -119.8537 46.83 -73.6062 169.4176 -119.3746 120.1892 3.213 -161.912 20.2495 2.9299 -174.9086 62.5709 -176.8565 -57.8533 -62.2202 58.3524 177.3556 -179.4327 -58.8601 60.1432 -58.8913 64.2281 -179.4666 63.7966 -173.084 -56.7787 -178.4022 -55.2828 61.0225 53.2476 175.027 -67.8373 -68.9996 52.7798 169.9156 172.5994 -65.6211 51.5146 -61.1891 178.0987 58.9367 63.4406 -57.2715 -176.4335 -179.2542 60.0337 -59.1283 56.3926 176.6417 -66.7676 -65.5205 54.7286 171.3192 176.0267 -63.7241 52.8665 -56.0049 64.5394 -176.0576 66.0796 -173.3761 -53.973 -175.1952 -54.6509 64.7521 169.3062 47.7813 -69.3278 -65.5894 172.8857 55.7766 50.1585 -71.3663 171.5245 -131.7223 41.853 46.1765 -140.2482 177.5011 55.4542 -60.5282 -61.7144 176.2386 60.2562 54.9111 -67.1358 176.8818 179.183 -60.5895 58.9647 -58.8066 61.421 -179.0249 57.4125 177.64 -62.8059 174.4182 -3.7862 0.918 -177.2864 -175.624 2.9879 -1.8152 176.7966 0.5203 -179.0553 178.7251 -0.8505 1.2752 -179.4652 -177.3005 1.9591 -1.0738 179.7296 178.5007 -0.6959 0.1806 179.3768 -179.0778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 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5.861968 4.622081 6.387280 5.256546 6.113105 4.670364 6.309760 6.338085 5.457543 3.094278 2.209186 4.716095 4.565094 4.389920 5.839182 6.792718 6.114205 2.501861 3.091240 1.780496 0.000000 6.601914 4.203360 6.833074 6.298179 6.590177 6.947350 4.770018 5.141149 6.908440 7.207058 2.766957 6.570262 2.182222 1.109680 6.769121 2.180942 7.923198 6.177050 8.473555 6.855957 7.991323 6.837151 7.286425 8.037935 6.873941 4.735185 4.531551 5.172048 5.130414 6.685553 7.998318 8.284912 7.211598 2.597071 2.962951 3.099608 2.547489 0.000000 5.490036 4.120699 6.281590 6.436231 6.406651 7.068371 5.060954 5.005945 6.686501 6.691661 2.803541 5.706312 2.178802 1.108985 5.899605 2.181269 7.187357 5.133755 7.738014 5.870761 7.159980 7.165973 7.106694 8.106901 7.238351 5.382744 4.838788 4.730061 5.307205 6.450726 7.797167 7.800552 6.470044 3.235158 2.492573 2.516135 3.086069 1.775753 0.000000 7.491691 6.033590 8.108148 7.962159 8.514264 8.882353 6.528495 7.175428 8.213313 8.788288 4.758716 7.488833 3.536927 2.203686 7.237770 1.105553 8.309063 6.220080 8.476704 6.430629 7.612548 8.441536 9.323587 9.912575 8.992389 6.728138 5.952767 7.098934 7.405410 7.703483 9.296384 9.869220 8.704709 4.959824 4.840624 3.843829 3.790601 2.532600 2.524479 0.000000 7.223071 5.320862 7.349658 6.832691 7.841939 7.923079 5.434860 6.643999 7.160246 8.168015 4.260470 6.920999 2.845304 2.198322 6.552404 1.106532 7.443687 5.711655 7.577048 5.869083 6.844502 7.135138 8.752131 8.913738 8.013044 5.589046 4.688588 6.835313 6.872731 6.561298 8.191990 9.189075 8.302797 4.427725 4.741826 3.223453 2.582846 2.542662 3.107860 1.787517 0.000000 6.204879 5.243884 6.821115 6.944778 7.676113 8.016476 5.678774 6.530416 6.927190 7.701444 4.276856 6.086364 2.831331 2.197240 5.625541 1.106412 6.630170 4.537457 6.718389 4.653388 5.825725 7.435495 8.592482 8.961919 8.317423 6.137821 4.970745 6.498722 6.999393 6.300675 7.976222 8.738709 7.652666 4.826920 4.457454 2.647540 3.103858 3.107317 2.551131 1.787815 1.785512 0.000000 3.870516 5.357595 2.893943 4.383600 5.328583 5.270032 5.152812 5.949157 2.847921 4.176191 6.460957 2.798394 6.393599 7.751751 2.182080 8.150332 1.096165 3.440650 2.176139 3.920643 3.441094 4.721497 6.205271 5.219372 6.308531 6.201540 4.950107 6.271635 6.952416 2.480756 2.742726 4.245780 4.618983 7.376556 6.828737 5.568424 6.445213 8.572080 7.924989 9.182999 8.254149 7.556131 0.000000 2.686514 4.143200 3.896236 5.365061 5.633843 6.275437 4.842023 5.103613 4.568500 4.919705 4.236436 2.673973 3.681143 4.415738 2.165861 4.709796 3.430450 1.095079 3.918741 2.187054 3.448082 6.134580 6.543641 6.927586 7.039175 5.849273 4.452384 4.902728 6.082601 4.089536 5.460746 5.797436 4.693499 5.340907 4.173255 2.601184 4.298512 5.457861 4.229400 5.528678 5.272654 3.963656 4.334298 0.000000 5.681410 7.099046 5.184420 6.286125 7.628935 7.455658 6.771630 8.004068 4.923736 6.578732 7.906584 4.742133 7.367611 8.527386 3.447902 8.470701 2.176132 3.920120 1.095809 3.441173 2.180235 6.390143 8.584760 7.482210 8.402045 7.774506 6.199921 8.314558 8.981891 4.122838 4.896037 6.740585 6.942011 8.836331 8.339843 6.439144 7.267584 9.451990 8.791379 9.444751 8.458573 7.687607 2.501741 5.014051 0.000000 4.972592 6.222944 5.812455 6.996325 7.849375 8.194616 6.520625 7.395324 6.080974 7.086657 6.204605 4.683488 5.161981 5.635055 3.446521 5.200110 3.920539 2.174930 3.440603 1.095775 2.180721 7.480644 8.840024 8.760988 8.956927 7.475481 5.784787 7.340526 8.321297 5.241954 6.803688 7.827450 7.009850 7.203526 6.340360 4.121925 5.417562 6.723483 5.665236 5.910467 5.536450 4.161464 5.016338 2.521241 4.348112 0.000000 6.106210 7.444380 6.297325 7.373083 8.653902 8.677551 7.334719 8.589142 6.220122 7.731958 7.802834 5.443218 6.864385 7.648204 3.936762 7.208631 3.443133 3.442605 2.180998 2.182530 1.095884 7.589938 9.676310 8.987645 9.529393 8.311841 6.545849 8.746733 9.548323 5.257703 6.585872 8.196830 7.889546 8.762889 8.146986 5.867694 6.828659 8.667768 7.869260 8.025409 7.257180 6.255706 4.345988 4.356502 2.513300 2.514128 0.000000 0.3208418 0.2798493 0.1801960 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 258 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 14453 LenP2D= 45728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.00D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -884.586197518434 -884.589301041556 -0.003103523122 -884.847819662620 -0.258518621064 -883.516375311484 1.331444351135 -884.892456868729 -1.376081557244 -885.017433907357 -0.124977038628 -885.023405354886 -0.005971447529 -885.024102374946 -0.000697020060 -885.024227455648 -0.000125080702 -885.024241446126 -0.000013990478 -885.024287175289 -0.000045729162 -885.024287323011 -0.000000147723 -885.024287747709 -0.000000424698 -885.024287995902 -0.000000248193 -885.024288092611 -0.000000096709 -885.024288093736 -0.000000001125 -885.024288094050 -0.000000000314 -885.024288094036 0.000000000014 -885.024288094 18 8.816812378870e+02 -5.600118088888e+03 2.062692409857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03403476e+00 1.84333023e-01 -1.67109779e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008462816 0.017629722 0.064354737 0.006023105 0.004800328 0.001979447 0.007990432 -0.010620572 0.013418201 -0.003540019 0.000177412 0.006128629 0.000593848 -0.004998296 -0.000219691 -0.002657597 0.002867724 -0.002451847 0.013936799 0.010086728 -0.003653177 0.009442210 0.007524895 0.002309455 0.001365785 0.002382188 0.003236579 -0.002305160 0.001728987 0.000009926 0.016303517 -0.005814567 0.000743948 -0.014905582 0.001863696 -0.047252963 -0.013452410 -0.009481197 0.004608721 0.002016515 0.000039113 0.000707289 -0.004090851 0.001076057 -0.015329079 -0.001403427 -0.005943726 0.001012943 0.009245278 0.008567036 -0.002354889 -0.003818948 -0.010974499 0.001232386 0.010637665 0.004135681 -0.002175217 -0.002680376 -0.010585629 0.000251796 0.008931157 -0.008850143 -0.006663178 0.002246336 -0.001888008 -0.006667626 -0.002638921 0.004586603 0.004949356 0.003337282 0.006482610 -0.001788981 -0.006444258 -0.000039562 -0.002864647 -0.013418349 0.000022165 -0.008882438 0.001060169 -0.008300237 0.001811407 0.000312095 -0.003649352 0.006175731 -0.015334467 0.003399507 -0.004416284 0.004413819 -0.005712163 0.002827143 0.002193850 0.007612040 -0.009606065 -0.000904059 0.011921573 -0.000816323 0.004458807 -0.004978153 0.004382718 -0.014881872 -0.001578426 -0.006626687 -0.000344151 0.001859672 0.006419018 0.007869633 0.002741634 0.002967573 0.001980810 0.002442952 -0.007212992 -0.007921715 0.001247485 -0.001971900 -0.002346438 0.000310965 0.007814949 -0.001644758 -0.007752389 0.000765824 0.001472976 -0.000651137 -0.007365898 0.006984231 -0.001123557 0.002209113 -0.000125019 0.006349646 0.001396594 -0.008330826 -0.000435568 0.002317407 0.006037390 0.002277973 -0.001827408 -0.001626939 -0.006563432 -0.000735218 0.004425253 -0.004193779 -0.003148380 0.064354737 0.009200080 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -885.045541209221 -885.045556694562 -0.000015485341 -885.045556623185 0.000000071376 -885.045556719755 -0.000000096570 -885.045556737638 -0.000000017882 -885.045556739702 -0.000000002065 -885.045556739835 -0.000000000133 -885.045556739829 0.000000000006 -885.045556740 8 8.804130487142e+02 -5.578162588604e+03 2.052628752381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O 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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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13251 0.85919 0.96976 0.87280 1.16364 1.18193 1.03073 0.40863 0.43252 0.23769 1.15937 0.83087 0.82715 0.76306 1.17662 0.90002 0.94000 0.34745 0.06517 0.06665 1.15921 0.83106 0.81958 0.70771 1.08740 1.04157 0.94364 0.31260 0.17628 0.03842 1.17432 0.81406 0.71951 0.59962 0.84858 0.86235 0.90606 0.00597 0.02687 0.15242 1.17431 0.81409 0.72004 0.59389 0.86479 0.88633 0.86879 0.03047 0.07317 0.05963 1.17429 0.81419 0.72035 0.64178 0.90746 0.88736 0.86708 0.23006 0.16805 0.07789 1.17433 0.81416 0.72802 0.65339 0.91926 0.90828 0.80371 0.18982 0.12099 0.07584 1.17434 0.81416 0.72949 0.64316 0.88775 0.82835 0.91073 0.16736 0.05248 0.19192 1.17431 0.81418 0.72967 0.66688 0.90880 0.96163 0.76524 0.12544 0.21871 0.05924 1.17429 0.81419 0.72883 0.65870 0.83720 0.86696 0.93859 0.07303 0.16278 0.18739 1.17435 0.81417 0.73280 0.62000 0.87713 0.81656 0.93077 0.15961 0.01070 0.17394 1.17451 0.81398 0.78954 0.24832 0.81995 0.81546 0.85690 0.12826 0.12289 0.04424 1.17429 0.81416 0.72367 0.62930 0.90013 0.85652 0.90346 0.16305 0.04163 0.17856 1.17430 0.81428 0.72302 0.61384 0.89535 0.85183 0.90311 0.15419 0.04837 0.17510 1.17437 0.81389 0.75520 0.44986 0.86379 0.90986 0.82647 -0.01738 -0.12548 0.09925 1.17426 0.81436 0.72500 0.68486 0.90572 0.88343 0.90963 0.21069 0.16839 0.21763 1.17439 0.81402 0.75218 0.54899 0.86766 0.93525 0.80904 0.05420 0.19561 0.18790 1.17441 0.81398 0.75563 0.55939 0.87586 0.90726 0.82134 0.18080 0.08110 0.19983 1.17441 0.81414 0.75429 0.52370 0.87769 0.90976 0.81825 0.16157 -0.01398 0.22577 1.17441 0.81414 0.75498 0.52578 0.85895 0.93350 0.81336 0.04233 0.16378 0.15161 1.17443 0.81417 0.75649 0.53209 0.87292 0.91539 0.81093 0.14526 0.04297 0.16832 0.51580 0.27981 0.51590 0.28049 0.51491 0.27346 0.51430 0.26541 0.51025 0.31659 0.51835 0.26717 0.51575 0.25912 0.51105 0.31724 0.51464 0.24023 0.51459 0.27968 0.51440 0.27250 0.50623 0.23205 0.51057 0.32406 0.51550 0.27996 0.51256 0.26852 0.51574 0.28955 0.51382 0.29628 0.51390 0.28806 0.51141 0.27249 0.51088 0.28108 0.51076 0.27803 0.51665 0.23759 0.51207 0.22912 0.51616 0.25622 0.51603 0.25507 0.51590 0.25520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289401 -0.076350 -0.117476 -0.109767 -0.085498 -0.488509 -0.387799 -0.399734 -0.424102 -0.441961 -0.310047 0.185953 -0.384764 -0.353377 0.250171 -0.693971 -0.339225 -0.369583 -0.245595 -0.232865 -0.232976 0.204384 0.203607 0.211630 0.220297 0.173157 0.214482 0.225133 0.171711 0.245122 0.205731 0.213102 0.261719 0.165366 0.204543 0.218922 0.194705 0.189907 0.198035 0.216096 0.208033 0.211210 0.245761 0.258811 0.227623 0.228895 0.228895 0.00000 -5.59698916e-01 2.99917654e-01 -1.57819023e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4226 0.7623 -4.0114 4.3239 -119.9352 -115.6517 -134.2997 -3.6261 -7.3917 -4.1689 3.3604 7.6438 -11.0042 -3.6261 -7.3917 -4.1689 70.8019 45.1651 -14.7131 25.3155 4.5796 -19.7209 3.0075 11.7115 9.9853 -4.5470 -4091.7748 -3786.1295 -972.8357 37.9037 -119.8405 41.9857 46.6067 -23.0936 47.3315 -1271.7629 -854.8190 -788.1670 33.2579 -12.8110 32.1052 0 -885.0455567 8.728E-9 1.18E-5 2.4983518,5.6829952,-8.181347,-2.6958954,-5.4955685,-3.0994607 C01 [X(C18H26N2O1)] -0.5596989 0.2999177 -1.5781902 @ 0.000005107 -0.000013073 0.000021745 0.000004243 -0.000017666 -0.000023501 0.000004984 -0.000011398 -0.000006304 -0.000029466 -0.000007283 -0.000008111 -0.000014548 -0.000013921 -0.000001691 -0.000000314 -0.000000258 -0.000001502 0.000000474 -0.000002554 0.000007433 -0.000010206 0.000033528 0.000000749 0.000007794 0.000008618 0.000008795 -0.000009624 0.000025288 0.000012733 0.000017405 -0.000000283 -0.000002579 0.000006923 -0.000011923 -0.000030633 -0.000005738 0.000018961 0.000011748 0.000006079 -0.000019058 0.000009160 0.000007203 0.000074932 -0.000004767 0.000004867 0.000002956 -0.000005157 -0.000020352 -0.000013092 0.000013609 0.000003673 -0.000045473 0.000000299 0.000002677 0.000002731 -0.000003197 -0.000006981 0.000017282 0.000010044 0.000008946 0.000009606 -0.000008974 -0.000000989 0.000004528 0.000006848 -0.000007185 -0.000000403 -0.000003193 -0.000006762 -0.000003808 0.000005175 -0.000005032 -0.000004999 0.000002871 0.000004028 -0.000012195 0.000006424 0.000000334 -0.000005798 -0.000002123 -0.000002645 -0.000006399 -0.000002836 0.000002814 -0.000010292 0.000005435 -0.000008316 0.000004302 0.000002306 -0.000003287 0.000000393 0.000004768 -0.000010776 -0.000007388 -0.000001081 -0.000002927 -0.000000424 -0.000005766 -0.000001332 -0.000007229 0.000005176 0.000000474 -0.000007020 -0.000001098 0.000008044 -0.000007823 -0.000008531 -0.000000177 0.000002262 -0.000002395 0.000009161 -0.000002313 -0.000007929 0.000000352 -0.000005471 -0.000002389 0.000010328 -0.000000748 -0.000000677 0.000008652 -0.000007176 0.000002396 0.000008752 0.000000664 -0.000000381 0.000004585 0.000006493 0.000000860 -0.000001933 0.000008780 -0.000000153 0.000001095 0.000007314 0.000000021 0.000005197 0.000004963 -0.000001006 0.000004398 0.000011868 -0.000002619 260.2053999999998 AuxInfo=1/0/N:16,14,13,21,19,20,17,18,11,6,7,8,9,10,4,5,15,12,2,3,1/E:(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,17.3,18.3,21.1/rA:47O1NNCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s3s4;s3s5;s2;s1s3;s11;s13;s12;s14;s15;s15;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000051180 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:16,14,13,21,19,20,17,18,11,6,7,8,9,10,4,5,15,12,2,3,1/E:(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,17.3,18.3,21.1/rA:47O1NNCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s3s4;s3s5;s2;s1s3;s11;s13;s12;s14;s15;s15;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17683.inp" -scrdir="/scratch/" chk=000051180-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051180 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000357 0.000086 0.073543 0.025203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.402628e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1760.0752540378 262 608 262 78 78 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:16,14,13,21,19,20,17,18,11,6,7,8,9,10,4,5,15,12,2,3,1/E:(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,17.3,18.3,21.1/rA:47O1NNCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s3s4;s3s5;s2;s1s3;s11;s13;s12;s14;s15;s15;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.677464 0.000000 2.334722 2.940966 0.000000 4.592799 2.509269 2.534395 0.000000 3.875205 2.525701 2.526591 2.479346 0.000000 4.900470 2.954370 2.946684 1.545588 1.546391 0.000000 4.604770 1.480329 3.171466 1.548186 2.924625 2.519235 0.000000 3.855125 1.484414 3.137017 2.913991 1.547900 2.523683 2.471021 0.000000 3.693055 3.095462 1.480535 1.557153 2.940849 2.538977 2.595118 3.578906 0.000000 2.771446 3.130686 1.481261 2.934973 1.550158 2.520691 3.610247 2.591760 2.508014 0.000000 4.410052 1.481807 4.259472 3.852411 3.841388 4.327835 2.479981 2.448512 4.456593 4.473099 0.000000 1.276081 3.303047 1.393011 3.649432 3.572887 4.228895 3.851052 3.744514 2.546427 2.462758 4.276015 0.000000 4.786809 2.540043 4.802063 4.479976 5.056884 5.356557 3.064887 3.840627 4.842812 5.415662 1.542729 4.531382 0.000000 5.808252 3.891082 6.214137 5.996328 6.349243 6.772699 4.538270 4.979858 6.370503 6.738674 2.560680 5.782086 1.546229 0.000000 2.406848 4.118417 2.499792 4.253972 4.866228 5.216679 4.369120 4.933416 2.999783 3.851615 4.885639 1.510704 4.657606 5.855350 0.000000 6.661234 5.107796 7.109498 6.920010 7.611772 7.907954 5.517770 6.346103 7.146077 7.856957 3.942659 6.541118 2.572783 1.543815 6.264182 0.000000 3.584038 5.142698 3.095663 4.609061 5.589784 5.649450 5.054390 5.931233 3.164819 4.501542 6.047097 2.570902 5.770315 7.029753 1.419068 7.302953 0.000000 2.925320 4.473989 3.675424 5.168460 5.767315 6.210882 4.884057 5.479316 4.156907 4.919529 4.817639 2.509765 4.231965 5.151637 1.418154 5.324986 2.446252 0.000000 4.753859 6.224129 4.476975 5.723424 6.935857 6.904303 6.042033 7.169846 4.376861 5.904518 6.953084 3.858145 6.396704 7.523467 2.457415 7.509934 1.412790 2.824494 0.000000 4.281744 5.673820 4.891878 6.171938 7.073495 7.361974 5.887340 6.792988 5.132066 6.226164 5.903822 3.816791 5.039437 5.795086 2.455822 5.592421 2.824780 1.410867 2.446804 0.000000 5.040425 6.449907 5.219504 6.415141 7.584304 7.668183 6.404996 7.543199 5.226027 6.645102 6.889775 4.347744 6.077059 6.974611 2.840879 6.731421 2.449861 2.449380 1.414173 1.415461 0.000000 5.588267 3.441387 3.447050 1.108714 3.461046 2.190467 2.161216 3.922404 2.155270 3.930061 4.635433 4.544178 5.089290 6.592572 4.909009 7.382631 5.014115 5.818333 5.972911 6.650106 6.720591 0.000000 4.546265 3.452063 3.447073 3.460576 1.108232 2.191080 3.920612 2.159548 3.948038 2.155236 4.605327 4.444690 5.948674 7.133759 5.826605 8.478420 6.539729 6.734825 7.916197 8.072973 8.596755 4.335282 0.000000 5.348580 3.988039 3.246402 2.199715 2.197656 1.108039 3.495849 3.497846 2.779006 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4.531552 5.172048 5.130414 6.685553 7.998318 8.284912 7.211598 2.597070 2.962951 3.099609 2.547490 0.000000 5.490036 4.120699 6.281590 6.436231 6.406651 7.068371 5.060954 5.005945 6.686501 6.691660 2.803541 5.706311 2.178802 1.108986 5.899605 2.181269 7.187357 5.133755 7.738014 5.870762 7.159980 7.165973 7.106695 8.106901 7.238352 5.382743 4.838788 4.730061 5.307205 6.450726 7.797167 7.800551 6.470044 3.235158 2.492573 2.516135 3.086070 1.775753 0.000000 7.491691 6.033590 8.108148 7.962159 8.514264 8.882353 6.528495 7.175428 8.213313 8.788288 4.758716 7.488833 3.536927 2.203685 7.237770 1.105554 8.309062 6.220080 8.476704 6.430630 7.612548 8.441536 9.323587 9.912575 8.992389 6.728137 5.952767 7.098934 7.405410 7.703483 9.296384 9.869220 8.704709 4.959824 4.840623 3.843829 3.790602 2.532600 2.524479 0.000000 7.223071 5.320862 7.349658 6.832691 7.841939 7.923079 5.434860 6.643999 7.160245 8.168015 4.260470 6.920998 2.845304 2.198322 6.552404 1.106532 7.443686 5.711654 7.577048 5.869083 6.844502 7.135138 8.752131 8.913737 8.013044 5.589046 4.688588 6.835313 6.872731 6.561298 8.191989 9.189075 8.302796 4.427725 4.741825 3.223454 2.582847 2.542663 3.107861 1.787517 0.000000 6.204879 5.243884 6.821115 6.944777 7.676112 8.016475 5.678773 6.530415 6.927190 7.701444 4.276855 6.086364 2.831331 2.197239 5.625541 1.106412 6.630170 4.537456 6.718389 4.653388 5.825725 7.435495 8.592482 8.961918 8.317423 6.137820 4.970745 6.498721 6.999392 6.300675 7.976221 8.738708 7.652665 4.826919 4.457453 2.647540 3.103858 3.107317 2.551131 1.787815 1.785512 0.000000 3.870517 5.357595 2.893943 4.383600 5.328583 5.270032 5.152812 5.949157 2.847921 4.176192 6.460956 2.798395 6.393599 7.751751 2.182080 8.150332 1.096166 3.440650 2.176139 3.920643 3.441094 4.721497 6.205271 5.219372 6.308532 6.201540 4.950107 6.271635 6.952416 2.480756 2.742726 4.245779 4.618982 7.376556 6.828737 5.568424 6.445213 8.572080 7.924989 9.182999 8.254149 7.556130 0.000000 2.686515 4.143200 3.896236 5.365061 5.633843 6.275437 4.842022 5.103612 4.568500 4.919705 4.236436 2.673974 3.681143 4.415738 2.165861 4.709795 3.430450 1.095079 3.918741 2.187054 3.448082 6.134579 6.543642 6.927586 7.039176 5.849273 4.452384 4.902729 6.082601 4.089536 5.460745 5.797436 4.693499 5.340907 4.173255 2.601184 4.298512 5.457862 4.229400 5.528678 5.272653 3.963655 4.334298 0.000000 5.681410 7.099046 5.184421 6.286126 7.628935 7.455658 6.771630 8.004068 4.923736 6.578733 7.906584 4.742133 7.367611 8.527386 3.447902 8.470700 2.176132 3.920119 1.095809 3.441173 2.180234 6.390143 8.584760 7.482210 8.402046 7.774506 6.199921 8.314558 8.981891 4.122838 4.896037 6.740585 6.942011 8.836331 8.339842 6.439144 7.267583 9.451991 8.791379 9.444751 8.458572 7.687606 2.501741 5.014051 0.000000 4.972592 6.222944 5.812454 6.996325 7.849375 8.194616 6.520625 7.395323 6.080974 7.086657 6.204605 4.683488 5.161981 5.635055 3.446521 5.200110 3.920538 2.174929 3.440603 1.095774 2.180721 7.480643 8.840024 8.760988 8.956927 7.475480 5.784787 7.340525 8.321296 5.241953 6.803687 7.827449 7.009849 7.203525 6.340359 4.121924 5.417561 6.723483 5.665236 5.910467 5.536449 4.161463 5.016338 2.521240 4.348111 0.000000 6.106210 7.444380 6.297325 7.373083 8.653902 8.677551 7.334718 8.589141 6.220122 7.731958 7.802834 5.443218 6.864385 7.648204 3.936762 7.208630 3.443133 3.442604 2.180997 2.182530 1.095884 7.589938 9.676309 8.987645 9.529394 8.311841 6.545849 8.746732 9.548322 5.257703 6.585871 8.196829 7.889546 8.762889 8.146985 5.867694 6.828659 8.667769 7.869260 8.025410 7.257179 6.255706 4.345988 4.356501 2.513300 2.514128 0.000000 C18H26N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:16,14,13,21,19,20,17,18,11,6,7,8,9,10,4,5,15,12,2,3,1/E:(5,6)(7,8)(11,12)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,17.3,18.3,21.1/rA:47O1NNCCCCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s4;s2s5;s3s4;s3s5;s2;s1s3;s11;s13;s12;s14;s15;s15;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3208419 0.2798492 0.1801960 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= 15931 NPrTT= 79920 LenC2= 14453 LenP2D= 45728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.00D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 256 256 256 256 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -884.631477486440 -884.755662059913 -0.124184573473 -884.801296759115 -0.045634699202 -884.063010515664 0.738286243451 -884.990545207142 -0.927534691478 -885.038264146505 -0.047718939363 -885.045056746514 -0.006792600009 -885.045258635733 -0.000201889218 -885.045365096752 -0.000106461020 -885.045372813153 -0.000007716401 -885.045498523246 -0.000125710093 -885.045498346328 0.000000176918 -885.045498932142 -0.000000585814 -885.045499204100 -0.000000271958 -885.045499261666 -0.000000057566 -885.045499262828 -0.000000001162 -885.045499263016 -0.000000000187 -885.045499263051 -0.000000000036 -885.045499263 18 8.804134267214e+02 -5.578163132083e+03 2.052628952061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631059. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.14D+02 7.02D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 7.23D+01 1.77D+00. 141 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.32D-01 4.37D-02. 141 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 4.04D-05 5.30D-04. 72 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 5.80D-09 6.10D-06. 3 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 5.37D-13 6.25D-08. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 4.88D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 641 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.395 -21.186 204.758 15.006 15.438 166.376 376.725 -39.390 342.300 35.322 52.136 333.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5625.900S 2017-05-16T05:42:22.000+02:00 -18.71406 -14.01811 -13.98050 -9.98274 -9.93086 -9.91788 -9.91581 -9.91451 -9.91322 -9.90997 -9.90990 -9.90887 -9.90854 -9.90815 -9.90633 -9.90586 -9.90383 -9.89653 -9.88800 -9.88318 -9.87837 -0.92724 -0.85072 -0.82965 -0.77639 -0.73733 -0.71014 -0.70593 -0.68491 -0.67497 -0.64292 -0.63328 -0.61359 -0.58419 -0.55894 -0.54882 -0.54549 -0.53452 -0.50998 -0.49757 -0.47339 -0.47033 -0.43215 -0.42909 -0.42243 -0.41058 -0.40803 -0.40180 -0.39639 -0.39174 -0.38822 -0.38165 -0.37458 -0.37270 -0.36699 -0.36146 -0.34739 -0.34289 -0.33627 -0.32877 -0.32509 -0.32083 -0.31055 -0.30552 -0.30200 -0.30021 -0.29859 -0.29097 -0.28500 -0.28284 -0.27410 -0.26653 -0.26353 -0.22726 -0.22588 -0.19493 -0.18352 -0.15126 -0.05563 -0.03787 0.01005 0.07058 0.08021 0.08447 0.08977 0.09452 0.09846 0.10036 0.10497 0.11161 0.11486 0.11841 0.12088 0.12698 0.13151 0.13712 0.13861 0.14227 0.14909 0.15465 0.15734 0.16103 0.16445 0.16739 0.17326 0.17488 0.17657 0.18186 0.18329 0.18751 0.19314 0.19529 0.20207 0.20478 0.21360 0.21486 0.21832 0.22376 0.22570 0.23264 0.23887 0.24383 0.24907 0.25964 0.26494 0.27032 0.27608 0.27961 0.28263 0.28567 0.29274 0.29445 0.30446 0.30900 0.31186 0.32062 0.32663 0.32815 0.34541 0.34857 0.34916 0.35448 0.36091 0.36618 0.37126 0.37830 0.38014 0.39212 0.39524 0.39896 0.40769 0.40993 0.41113 0.41975 0.43385 0.43472 0.44196 0.44638 0.45737 0.46029 0.46560 0.47662 0.47980 0.48347 0.49250 0.49735 0.50346 0.51352 0.52268 0.53783 0.54325 0.54927 0.56191 0.57910 0.59153 0.60916 0.62008 0.62408 0.63792 0.65441 0.66217 0.68262 0.70038 0.71519 0.71752 0.74888 0.76983 0.79105 0.81505 0.83851 0.86667 0.87100 0.89076 0.89705 0.90261 0.91709 0.92165 0.93594 0.93693 0.94800 0.97147 0.97447 0.97946 1.00021 1.00836 1.02634 1.02764 1.04721 1.05023 1.05724 1.06096 1.07700 1.08594 1.09655 1.10200 1.11302 1.12408 1.12762 1.13994 1.17341 1.17648 1.18291 1.18716 1.19173 1.21082 1.21726 1.23837 1.26077 1.27049 1.27980 1.30695 1.31457 1.35566 1.37672 1.41037 1.45606 1.50816 1.52361 1.56801 1.62460 1.75712 22.31042 22.47288 22.51590 22.53405 22.55782 22.55942 22.58710 22.59566 22.61443 22.63934 22.65764 22.66181 22.66599 22.67984 22.68420 22.69096 22.69621 22.78021 31.53592 31.57054 41.59457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.289443 -0.076379 -0.117534 -0.109842 -0.085583 -0.488463 -0.387689 -0.399921 -0.423741 -0.441800 -0.310184 0.185809 -0.384811 -0.353279 0.250428 -0.694056 -0.339242 -0.369468 -0.245531 -0.232948 -0.233052 0.204384 0.203615 0.211589 0.220352 0.173123 0.214465 0.225166 0.171784 0.245023 0.205672 0.213045 0.261708 0.165420 0.204557 0.218938 0.194739 0.189889 0.198028 0.216109 0.208050 0.211233 0.245758 0.258697 0.227576 0.228902 0.228906 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 N N C C C C C C C C C C C C C C C C C C -0.289443 -0.076379 -0.117534 0.094542 0.118031 -0.056522 -0.000101 -0.002970 0.026955 0.032953 0.059793 0.185809 0.028866 0.034639 0.250428 -0.058664 -0.093484 -0.110771 -0.017955 -0.004046 -0.004146 0.00000 6.57300152e-01 -7.57879086e-02 -1.56725582e+00 2.34395060e+02 -2.11861012e+01 2.04757808e+02 1.50060185e+01 1.54377389e+01 1.66376271e+02 -10.7151 -6.6090 -0.0006 -0.0004 0.0002 10.0455 25.3023 30.6988 42.0627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4776 30.6532 41.9945 46.1677 62.4369 83.3173 92.3536 112.2422 129.7664 160.2845 191.5562 230.8875 240.3875 263.2929 268.5322 291.0651 310.4498 327.5861 346.7992 367.6179 390.3624 401.5946 405.6523 408.5707 453.0915 460.8343 528.3874 574.6572 610.9277 615.0013 672.4454 684.0833 697.5985 707.3127 737.1556 754.5173 783.4630 793.1394 804.4715 820.2358 858.7817 870.1551 896.3746 901.6878 918.6350 920.9446 933.6401 939.2271 965.3847 979.9158 982.3158 988.7478 989.9169 991.4918 997.3624 1022.9230 1032.1527 1069.1152 1075.7029 1079.1439 1081.7173 1102.5681 1111.1232 1118.0313 1124.5243 1143.0766 1147.7614 1160.3133 1171.5732 1185.1943 1199.7291 1215.0355 1235.5270 1241.3545 1252.0181 1260.3499 1275.5558 1285.7795 1295.0695 1301.2163 1312.4901 1314.8469 1325.3797 1329.9915 1339.6732 1344.8369 1352.4433 1356.2272 1366.5391 1377.1040 1378.7054 1388.5020 1396.8353 1412.5880 1430.7409 1455.5118 1456.0130 1459.9663 1465.4851 1468.7025 1470.0576 1475.8574 1477.8047 1479.5672 1481.5247 1489.1502 1550.5773 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