Gaussian 09 GINC-KIMIK2020 CBGUSER 000029430 EM64L-G09RevD.01 3-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 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,13,14,9,10,5,6,3,4,7,8,11,12,15,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:52OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4371.inp" -scrdir="/scratch/" chk=000029430.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 000029430 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 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 2 15 16 5 7 19 20 6 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 43 44 45 46 47 48 49 50 51 52 1.4578 1.4208 1.4203 1.5314 1.5303 1.0971 1.0972 1.5314 1.5304 1.097 1.0972 1.5302 1.0973 1.097 1.5303 1.0973 1.0971 1.528 1.0967 1.0966 1.528 1.0966 1.0965 1.5295 1.0968 1.0965 1.5295 1.0968 1.0965 1.5221 1.0972 1.0972 1.5223 1.0971 1.0972 1.5204 1.0962 1.0961 1.5204 1.0962 1.0963 1.0958 1.0959 1.0958 1.0959 1.0947 1.0945 1.0946 1.0946 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 1 5 5 5 7 7 19 6 6 6 8 8 21 3 3 3 9 9 23 4 4 4 10 10 25 3 3 3 11 11 27 4 4 4 12 12 29 5 5 5 13 13 31 6 6 6 14 14 33 7 7 7 15 15 35 8 8 8 16 16 37 9 9 9 17 17 39 10 10 10 18 18 41 1 1 1 11 11 43 2 2 2 12 12 45 13 13 13 47 47 48 14 14 14 50 50 51 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 11 43 44 43 44 44 12 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 105.3198 105.3221 113.4321 109.0164 108.9607 109.4155 109.0479 106.7514 113.4248 109.0239 108.9558 109.4188 109.0447 106.7567 113.4461 108.7894 109.1584 109.0951 109.387 106.7459 113.4405 108.7967 109.1661 109.0902 109.3836 106.7451 111.2272 109.3761 109.5931 109.7484 109.6175 107.1899 111.2165 109.3739 109.5974 109.7534 109.6226 107.1888 111.201 109.4313 109.5732 109.5197 109.8585 107.1682 111.2038 109.4326 109.5763 109.5207 109.8588 107.1593 111.6678 110.2819 110.2309 109.2267 109.4034 105.8577 111.6548 110.2899 110.2357 109.224 109.4038 105.8609 111.485 109.911 109.8367 109.0284 109.2446 107.2335 111.4926 109.9042 109.831 109.0329 109.2459 107.2325 108.8678 109.1607 109.1016 110.4155 110.3865 108.8835 108.8628 109.1715 109.1131 110.406 110.383 108.8798 111.0087 110.2657 110.9845 108.076 108.3076 108.0925 111.0035 110.2653 110.9839 108.0843 108.3088 108.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 2 2 2 1 1 1 7 7 7 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 15 15 15 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 11 43 44 12 45 46 9 23 24 9 23 24 9 23 24 11 27 28 11 27 28 11 27 28 10 25 26 10 25 26 10 25 26 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 1 43 44 1 43 44 1 43 44 2 45 46 2 45 46 2 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -160.0048 -179.9973 -59.4 59.4764 -179.9998 -59.4107 59.4744 176.964 55.3495 -60.7795 -60.8562 177.5293 61.4004 55.2959 -66.3186 177.5524 -179.0548 59.5559 -57.6842 58.9873 -62.4019 -179.6421 -57.4354 -178.8247 63.9352 176.9557 55.3459 -60.7904 -60.8596 177.5305 61.3942 55.3002 -66.3097 177.5541 -179.0595 59.5534 -57.6866 58.9756 -62.4116 -179.6516 -57.4536 -178.8408 63.9192 -177.0494 -55.9267 61.3077 -55.6059 65.5168 -177.2488 60.821 -178.0563 -60.8219 -177.0505 -55.924 61.3023 -55.6048 65.5217 -177.252 60.8165 -178.057 -60.8307 -178.3164 -56.6759 59.8536 -57.1449 64.4956 -178.9749 60.3273 -178.0322 -61.5027 -178.315 -56.6811 59.8599 -57.15 64.4839 -178.975 60.3268 -178.0393 -61.4982 178.4397 57.4269 -60.3252 57.3689 -63.6439 178.604 -60.0838 178.9034 61.1513 178.4427 57.4239 -60.3194 57.3679 -63.651 178.6057 -60.0748 178.9063 61.163 -179.3479 60.8303 -59.6162 58.4038 -61.418 178.1355 -57.042 -176.8638 62.6897 -179.3456 60.8283 -59.6051 58.4065 -61.4196 178.1469 -57.0419 -176.868 62.6985 -60.3509 179.9065 60.1589 61.1757 -58.5669 -178.3144 178.0697 58.3272 -61.4204 -60.3513 179.8994 60.1562 61.1747 -58.5746 -178.3177 178.0708 58.3215 -61.4217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 312 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 52 52 52 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= 15576 NPrTT= 75946 LenC2= 9942 LenP2D= 30624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.50D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00346 0.00351 0.00364 0.00365 0.00367 0.00376 0.00377 0.00393 0.00395 0.00414 0.00472 0.00496 0.00496 0.00973 0.01362 0.01420 0.03461 0.03462 0.03463 0.03464 0.03466 0.03506 0.03538 0.03546 0.03548 0.03626 0.03693 0.03995 0.04808 0.04809 0.04810 0.04812 0.04815 0.04816 0.04841 0.04857 0.04870 0.04877 0.04915 0.04975 0.05539 0.05542 0.05547 0.05597 0.05618 0.05676 0.05760 0.06302 0.08195 0.08243 0.08348 0.08366 0.08434 0.08437 0.08438 0.08443 0.08450 0.08461 0.08463 0.08497 0.11087 0.11430 0.12082 0.12093 0.12213 0.12232 0.12271 0.12275 0.12278 0.12281 0.12284 0.12298 0.12334 0.12354 0.13390 0.13484 0.16000 0.16000 0.16000 0.16002 0.16025 0.16279 0.20470 0.21901 0.21902 0.21904 0.21907 0.21909 0.21909 0.21911 0.21928 0.21932 0.21968 0.21970 0.22447 0.23104 0.24241 0.25003 0.29294 0.29340 0.29388 0.29399 0.29405 0.29451 0.29471 0.29606 0.29667 0.29963 0.30155 0.30325 0.30409 0.31922 0.33975 0.33984 0.33991 0.33992 0.33993 0.33999 0.34001 0.34003 0.34012 0.34019 0.34026 0.34038 0.34042 0.34056 0.34057 0.34064 0.34071 0.34073 0.34086 0.34099 0.34107 0.34114 0.34139 0.34147 0.34153 0.34184 0.34185 0.34277 0.34280 0.34281 0.34299 0.34310 0.34362 0.35099 0.37550 0.42373 0.42677 RFO step: Lambda=-1.40216818D-08. 1 2 0.00079639 0.00000045 0.00000027 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 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 2.93346 2.77340 2.77339 2.92022 2.92036 2.09741 2.09758 2.92025 2.92040 2.09741 2.09755 2.92049 2.09821 2.09801 2.92052 2.09820 2.09798 2.92348 2.09698 2.09723 2.92350 2.09696 2.09721 2.92117 2.09813 2.09810 2.92121 2.09811 2.09810 2.90536 2.09183 2.09265 2.90538 2.09184 2.09263 2.91802 2.09630 2.09627 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1.85426 1.96613 1.90770 1.90580 1.91352 1.91035 1.85713 1.96575 1.90779 1.90587 1.91360 1.91047 1.85718 1.97807 1.90763 1.90868 1.90587 1.90573 1.85374 1.97813 1.90762 1.90864 1.90587 1.90570 1.85375 1.94878 1.91908 1.91503 1.90698 1.90307 1.86910 1.94915 1.91895 1.91497 1.90687 1.90299 1.86909 1.97196 1.90502 1.90531 1.91163 1.91204 1.85415 1.97183 1.90502 1.90529 1.91168 1.91210 1.85420 1.84889 1.91461 1.91365 1.94132 1.94154 1.90319 1.84851 1.91470 1.91373 1.94141 1.94162 1.90324 1.93659 1.94690 1.93701 1.88133 1.87791 1.88131 1.93654 1.94696 1.93698 1.88136 1.87791 1.88132 -2.81256 -3.13780 -1.04087 1.04870 -3.13845 -1.04158 1.04814 3.13383 1.00483 -1.01793 -1.01765 3.13653 1.11378 1.00564 -1.12337 3.13706 -3.12547 1.02595 -0.99911 1.02592 -1.10584 -3.13091 -0.99669 -3.12845 1.12966 3.13360 1.00464 -1.01824 -1.01789 3.13634 1.11346 1.00533 -1.12363 3.13667 -3.12655 1.02498 -1.00024 1.02486 -1.10680 -3.13202 -0.99769 -3.12934 1.12862 -3.13657 -1.00655 1.01603 -1.00717 1.12285 -3.13776 1.01430 -3.13887 -1.11629 -3.13696 -1.00691 1.01566 -1.00759 1.12246 -3.13816 1.01400 -3.13914 -1.11657 3.13173 -1.03172 1.01970 -1.02298 1.09675 -3.13501 1.00795 3.12769 -1.10408 3.13113 -1.03230 1.01899 -1.02368 1.09607 -3.13582 1.00742 3.12718 -1.10472 3.13688 1.00552 -1.01422 1.00589 -1.12548 3.13797 -1.01407 3.13775 1.11801 3.13706 1.00572 -1.01407 1.00603 -1.12530 3.13809 -1.01392 3.13793 1.11814 -3.10376 1.10001 -1.02537 1.05270 -1.02672 3.13109 -0.98478 -3.06420 1.09361 -3.10482 1.09902 -1.02653 1.05163 -1.02771 3.12993 -0.98573 -3.06508 1.09256 -1.04677 3.13847 1.04027 1.08088 -1.01706 -3.11527 3.10811 1.01017 -1.08804 -1.04607 3.13914 1.04091 1.08152 -1.01645 -3.11469 3.10888 1.01090 -1.08733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.002955 0.000796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.748232e-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 R50 R51 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 2 15 16 5 7 19 20 6 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 43 44 45 46 47 48 49 50 51 52 1.5523 1.4676 1.4676 1.5453 1.5454 1.1099 1.11 1.5453 1.5454 1.1099 1.11 1.5455 1.1103 1.1102 1.5455 1.1103 1.1102 1.547 1.1097 1.1098 1.547 1.1097 1.1098 1.5458 1.1103 1.1103 1.5458 1.1103 1.1103 1.5375 1.1069 1.1074 1.5375 1.107 1.1074 1.5441 1.1093 1.1093 1.5442 1.1093 1.1093 1.1088 1.109 1.1088 1.109 1.1065 1.1057 1.1065 1.1065 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 1 5 5 5 7 7 19 6 6 6 8 8 21 3 3 3 9 9 23 4 4 4 10 10 25 3 3 3 11 11 27 4 4 4 12 12 29 5 5 5 13 13 31 6 6 6 14 14 33 7 7 7 15 15 35 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113.333 109.2991 109.3592 109.1991 109.1902 106.213 113.3365 109.2988 109.3571 109.1985 109.1888 106.2138 111.6558 109.9544 109.7265 109.2599 109.0426 107.0873 111.6771 109.9466 109.7231 109.2539 109.038 107.0868 112.9843 109.1504 109.1665 109.5275 109.5505 106.2366 112.9769 109.1505 109.1653 109.5302 109.554 106.2395 105.9344 109.6999 109.6461 111.224 111.2421 109.0471 105.9121 109.7051 109.6508 111.2292 111.2466 109.0495 110.9587 111.5493 110.9837 107.7911 107.597 107.7904 110.9555 111.5526 110.9817 107.7927 107.5968 107.7909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 2 2 2 1 1 1 7 7 7 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 15 15 15 16 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 16 11 43 44 12 45 46 9 23 24 9 23 24 9 23 24 11 27 28 11 27 28 11 27 28 10 25 26 10 25 26 10 25 26 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 1 43 44 1 43 44 1 43 44 2 45 46 2 45 46 2 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -161.0906 -179.8038 -59.664 60.0638 -179.8396 -59.7037 60.0331 179.5615 57.5778 -58.3171 -58.3022 179.7141 63.8192 57.6233 -64.3604 179.7447 -179.0819 58.7814 -57.248 58.7769 -63.3598 -179.3893 -57.1105 -179.2472 64.7233 179.5485 57.5676 -58.3345 -58.3157 179.7034 63.8013 57.606 -64.375 179.723 -179.1449 58.7241 -57.3142 58.7148 -63.4162 -179.4545 -57.1688 -179.2999 64.6619 -179.7137 -57.6735 58.2137 -57.708 64.3323 -179.7806 58.114 -179.8457 -63.9586 -179.7368 -57.6951 58.1916 -57.7327 64.309 -179.8043 58.0961 -179.8622 -63.9755 179.4292 -59.1225 58.4112 -58.6217 62.8266 -179.6397 57.7439 179.1922 -63.2741 179.3987 -59.1517 58.3747 -58.658 62.7916 -179.682 57.7179 179.1675 -63.3061 179.7289 57.612 -58.1134 57.6329 -64.484 179.7906 -58.1044 179.7787 64.0534 179.7381 57.6228 -58.1054 57.6405 -64.4748 179.797 -58.0966 179.7881 64.0599 -177.897 62.9626 -58.8116 60.2533 -58.8871 179.3388 -56.482 -175.6223 62.6035 -177.9532 62.9108 -58.8732 60.197 -58.939 179.277 -56.5317 -175.6676 62.5483 -59.9708 179.8275 59.6096 61.9344 -58.2673 -178.4853 178.087 57.8852 -62.3327 -59.9322 179.8638 59.6444 61.9699 -58.2341 -178.4535 178.1294 57.9254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,9,10,5,6,3,4,7,8,11,12,15,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:52OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4466605 0.0478394 0.0478071 -9.88769 -9.88661 -9.88658 -9.88096 -9.88094 -9.87982 -9.87981 -9.87858 -9.87858 -9.87827 -9.87826 -9.87118 -9.87117 -1.02344 -0.84714 -0.73679 -0.73404 -0.71523 -0.70935 -0.67684 -0.66667 -0.62805 -0.61416 -0.57169 -0.56097 -0.53146 -0.52361 -0.51721 -0.51469 -0.51160 -0.51039 -0.45817 -0.44075 -0.43553 -0.42350 -0.41802 -0.40492 -0.39726 -0.38794 -0.38031 -0.37864 -0.36793 -0.36751 -0.36115 -0.35245 -0.34905 -0.33630 -0.32621 -0.32333 -0.32012 -0.31505 -0.30718 -0.30688 -0.29310 -0.29211 -0.29141 -0.28827 -0.27898 -0.27896 -0.27802 -0.27714 -0.27431 -0.27274 -0.27273 -0.26030 -0.25553 -0.24820 -0.16822 -0.01468 0.08210 0.08750 0.08826 0.09161 0.09513 0.09608 0.09821 0.11087 0.11242 0.12216 0.12383 0.13137 0.13415 0.13961 0.14569 0.14639 0.15238 0.15433 0.16600 0.16932 0.17044 0.17295 0.17375 0.17438 0.17899 0.17968 0.18549 0.18549 0.18978 0.19419 0.20177 0.20407 0.20572 0.20589 0.20968 0.21436 0.21514 0.21861 0.22214 0.22717 0.22955 0.23567 0.23798 0.24201 0.24731 0.24960 0.25163 0.25616 0.26858 0.27237 0.27506 0.27568 0.27652 0.28129 0.28448 0.30357 0.30530 0.30654 0.30873 0.31277 0.31506 0.31818 0.32039 0.32103 0.32488 0.32758 0.33924 0.35958 0.37423 0.37445 0.37701 0.37774 0.38025 0.38230 0.40242 0.42366 0.42771 0.43269 0.44609 0.45498 0.45501 0.47309 0.47437 0.49512 0.49856 0.50402 0.50576 0.51476 0.51591 0.52438 0.53280 0.53595 0.53708 0.54285 0.58463 0.59326 0.67229 0.69287 0.76215 0.76298 0.79589 0.83883 0.84173 0.84788 0.86256 0.88528 0.88901 0.89489 0.93049 0.93207 0.96818 0.97041 0.97408 0.97937 0.98358 0.98555 0.98607 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-0.36138 -0.22590 0.14517 0.14104 0.19634 0.12710 -0.21109 -0.12454 0.01930 -0.17580 -0.31578 0.31237 -0.42764 -0.57041 -0.47200 0.68478 -0.65044 0.02024 -0.15686 -0.45823 -0.53030 -0.29902 -0.24441 -0.25724 -0.13740 -0.08940 -0.22540 0.33272 -0.28042 -0.77332 -0.76430 0.80452 -0.80559 0.71719 -0.83233 -0.75603 0.54642 -0.11530 0.18717 -0.17589 -0.39307 -0.02589 -0.12714 -0.00598 -0.43456 -0.11747 0.26962 -0.07208 -0.07683 0.03928 -0.13262 0.08985 -0.11246 0.40117 0.39586 -0.11937 -0.11941 -0.12658 -0.11418 0.07367 0.06415 0.00102 -0.00324 -0.03209 -0.03288 0.03331 0.03350 0.03968 0.04819 0.05512 -0.06001 -0.06163 0.06275 -0.04505 0.03608 -0.00910 -0.00562 -0.01165 0.00966 -0.00180 -0.00041 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.0014 0.0042 0.6462 0.6462 -107.5754 -117.8712 -114.4093 2.9460 -0.0155 0.0155 5.7099 -4.5859 -1.1240 2.9460 -0.0155 0.0155 0.0213 -0.0367 -7.8763 -0.0278 -0.0710 -15.9747 0.0284 -0.0136 -2.4618 -2.8934 -30730.2541 -390.7188 -335.3260 266.0049 -1.3367 18.9940 0.2732 -0.0161 -0.0518 -5090.4893 -4941.0623 -109.7091 0.6880 -0.0773 1.0311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,9,10,5,6,3,4,7,8,11,12,15,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:52OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.3471270 0.0462808 0.0462461 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= 204 205 205 205 206 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 15576 NPrTT= 75946 LenC2= 9822 LenP2D= 30248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.64D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 207 207 207 207 207 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -778.880634872433 -779.052443061805 -0.171808189372 -779.389657653589 -0.337214591784 -779.390528289715 -0.000870636126 -779.394252053878 -0.003723764164 -779.394315081177 -0.000063027299 -779.394317825894 -0.000002744716 -779.394589114604 -0.000271288711 -779.394588731290 0.000000383314 -779.394589335383 -0.000000604093 -779.394589343630 -0.000000008247 -779.394589344232 -0.000000000603 -779.394589344257 -0.000000000024 -779.394589344228 0.000000000028 -779.394589344 14 7.763656561798e+02 -4.220357491066e+03 1.461090639353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604268. IVT= 206142 IEndB= 206142 NGot= 939524096 MDV= 462638829 LenX= 462638829 LenY= 462576884 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.42504248e-04 1.65773358e-03 2.54222960e-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 44 45 46 47 48 49 50 51 52 8 8 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 1 1 1 1 1 1 1 1 0.016865497 -0.043704141 -0.004573579 -0.016578534 0.043852488 -0.005046956 0.002356202 0.003201547 0.001014292 -0.002332815 -0.003284605 0.001148409 -0.004148031 -0.004104024 -0.000648696 0.004082743 0.004093090 -0.000771952 0.000820185 -0.004469955 -0.001469700 -0.000873526 0.004554521 -0.001602607 -0.003693333 0.009036813 0.001292817 0.003716433 -0.009008154 0.001394249 -0.005515897 -0.003890725 -0.001958140 0.005570079 0.003782970 -0.001914396 0.000530158 -0.005895423 -0.001267715 -0.000530737 0.005769126 -0.001422358 0.013953718 0.011753670 0.003514588 -0.014219713 -0.011867185 0.003678847 0.006347031 0.002002562 0.001078880 -0.006280723 -0.001924914 0.001039531 0.000054821 -0.004336425 -0.006773205 -0.000691289 -0.006457729 0.004898735 -0.000066134 0.004299461 -0.006879076 0.000690289 0.006508981 0.004834149 -0.000339722 0.004547429 0.006808266 0.001133733 0.006449025 -0.005039905 0.000356261 -0.004495946 0.006878136 -0.001121684 -0.006439564 -0.004934358 0.000368225 0.006509075 -0.004814792 -0.000330256 0.004382256 0.006676562 -0.000365358 -0.006556306 -0.004759659 0.000337516 -0.004345946 0.006797108 -0.000429918 -0.006379718 0.004969913 0.001810789 -0.004392137 -0.006640137 0.000434558 0.006416931 0.004927354 -0.001808537 0.004331810 -0.006714601 0.001223591 -0.002107708 -0.006556972 -0.000366637 -0.003976980 0.005836687 -0.001236822 0.002075651 -0.006635943 0.000365323 0.004011299 0.005783795 -0.002848292 0.004582894 0.006039568 -0.000534229 0.006559688 -0.004808674 0.002838175 -0.004538660 0.006099798 0.000546802 -0.006519856 -0.004673513 0.001549146 0.008013944 -0.005789081 -0.000088222 0.006412524 0.007852753 -0.001561312 -0.008069901 -0.005699584 0.000070184 -0.006332633 0.007899709 0.000100627 -0.005682885 0.004640340 0.007825538 0.002000408 0.001672782 0.002107518 -0.004075010 -0.005842892 -0.000102191 0.005732138 0.004591948 -0.007893898 -0.002031280 0.001722616 -0.002097332 0.004007507 -0.005853340 0.043852488 0.007172229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -779.407866325372 -779.407886163393 -0.000019838021 -779.408289810576 -0.000403647183 -779.408289940403 -0.000000129827 -779.408289960819 -0.000000020416 -779.408289989178 -0.000000028359 -779.408289991682 -0.000000002505 -779.408289992080 -0.000000000397 -779.408289992099 -0.000000000019 -779.408289992 9 7.751368196374e+02 -4.180552264879e+03 1.442035332861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604268. IVT= 206142 IEndB= 206142 NGot= 939524096 MDV= 462638829 LenX= 462638829 LenY= 462576884 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 -18.792449 -18.792447 -9.932988 -9.932976 -9.893421 -9.893420 -9.892471 -9.892469 -9.887427 -9.887426 -9.886120 -9.886120 -9.885379 -9.885379 -9.884047 -9.884047 -9.877584 -9.877584 -0.974336 -0.834677 -0.730020 -0.727637 -0.707599 -0.702604 -0.670774 -0.662670 -0.622518 -0.612622 -0.568053 -0.561592 -0.528980 -0.522637 -0.514957 -0.513435 -0.508463 -0.507680 -0.439223 -0.433119 -0.430315 -0.415879 -0.412302 -0.392409 -0.389836 -0.383633 -0.376912 -0.375096 -0.364944 -0.362922 -0.355857 -0.349255 -0.346918 -0.335932 -0.325360 -0.320586 -0.318200 -0.314417 -0.308639 -0.305946 -0.292141 -0.290872 -0.289997 -0.288947 -0.277784 -0.277659 -0.277421 -0.276524 -0.276153 -0.271034 -0.271009 -0.264468 -0.258157 -0.244966 -0.174006 -0.055291 0.069598 0.084158 0.085707 0.086125 0.092817 0.093393 0.095802 0.104396 0.106762 0.117731 0.120822 0.122911 0.128664 0.134773 0.140685 0.141073 0.150923 0.152125 0.158670 0.159785 0.165439 0.166981 0.168960 0.169789 0.171260 0.174451 0.180385 0.180507 0.181441 0.187058 0.192750 0.194264 0.196824 0.196972 0.203376 0.205989 0.206467 0.210916 0.213488 0.219172 0.223181 0.225244 0.236985 0.237763 0.242326 0.243352 0.244113 0.246633 0.259752 0.262760 0.266936 0.268452 0.279054 0.280638 0.286238 0.304380 0.306628 0.308320 0.309200 0.310639 0.311852 0.312647 0.317841 0.319658 0.320116 0.321691 0.339854 0.357721 0.368235 0.368379 0.368834 0.372049 0.373092 0.374030 0.399207 0.415104 0.417685 0.420254 0.433776 0.450072 0.450402 0.464983 0.472746 0.486626 0.488000 0.490621 0.495942 0.497152 0.497441 0.511469 0.519968 0.529400 0.540064 0.543647 0.571574 0.581539 0.681763 0.693612 0.754128 0.755378 0.793863 0.831800 0.834385 0.839816 0.856984 0.876056 0.884689 0.891228 0.925315 0.927495 0.963694 0.966416 0.969976 0.973277 0.977399 0.980375 0.981723 0.985433 1.011654 1.012023 1.013382 1.015790 1.047668 1.048774 1.084270 1.085447 1.091939 1.095118 1.096473 1.102390 1.111122 1.117218 1.124008 1.127302 1.149819 1.163077 1.163434 1.166691 1.166994 1.171032 1.174833 1.175255 1.186268 1.193388 1.209709 1.235473 1.248037 1.248540 1.282796 1.316269 1.389962 1.408416 1.520272 1.521082 1.599948 1.803284 22.477004 22.483378 22.542965 22.545426 22.581358 22.582203 22.612727 22.616293 22.639863 22.645076 22.662376 22.666182 22.679213 22.679952 22.689664 22.689930 41.480635 41.504686 29.118134 29.118560 15.958353 15.958398 15.957475 15.957525 15.958317 15.958318 15.958156 15.958193 15.958949 15.958950 15.958181 15.958190 15.958275 15.958279 15.957731 15.957732 2.551671 2.579962 1.331227 1.347832 1.364748 1.406781 1.417554 1.482747 1.477409 1.565026 1.531019 1.623005 1.416591 1.452895 1.200042 1.252873 1.225128 1.228943 1.772554 0.896381 0.830021 0.895667 0.875640 1.470141 0.974277 0.969789 1.044896 1.121176 1.278140 1.279584 1.063896 1.025100 1.165541 1.337967 1.378683 1.141102 1.271023 1.086388 1.271706 1.488630 1.155456 1.196746 1.200568 1.094760 1.577903 1.175778 1.335186 1.048322 1.491455 1.013533 1.012481 1.509897 1.600388 1.964952 2.529515 3.376907 1.552933 1.162729 0.955381 1.095218 0.975045 0.947904 0.961120 1.230848 1.126915 1.161034 1.042242 1.208948 1.144189 1.183946 1.223638 1.225250 0.868672 0.924186 1.261227 1.307584 1.278572 1.288032 1.242445 1.384375 0.918484 0.982144 0.821181 0.820706 1.366787 1.337291 1.244578 1.233633 1.062877 1.061300 1.316459 1.201857 1.252830 1.315649 1.344494 1.360046 1.156830 1.436141 1.582485 1.609834 1.387559 1.590959 1.682077 1.458744 1.519745 1.577419 1.391969 1.492580 1.154381 1.257834 1.150630 1.060433 1.073574 1.033954 1.358849 1.143189 1.344985 1.445664 1.470163 1.669479 1.444416 1.641896 1.327853 1.333035 1.954105 1.859781 1.900737 1.509076 1.604669 1.764240 1.406630 2.305792 2.180723 1.658947 2.337894 2.272854 2.283578 2.137092 1.280852 2.607795 1.984349 1.541487 2.796316 2.814211 2.188083 2.211191 2.538791 2.118306 1.146118 1.184678 2.124154 2.050273 1.692598 1.926290 2.197212 2.278247 2.515232 2.784289 2.872351 3.058653 2.838470 2.941636 2.944269 2.883291 3.096850 3.023587 3.116536 3.121114 3.116232 3.101810 3.130737 2.414983 2.401376 3.137082 3.080566 3.089297 3.092469 3.099005 2.451275 2.445648 2.588731 2.574326 2.631063 2.617606 2.662308 2.659558 2.619879 2.715265 2.742812 2.655520 2.547993 2.543886 2.548210 2.568921 2.551672 2.591204 2.609805 2.565219 2.600457 2.605253 2.627556 2.733890 2.836137 2.868372 2.691864 2.850330 2.750072 2.940531 2.826093 3.072893 4.831531 4.955580 57.414772 57.415447 57.413112 57.412836 57.409491 57.411009 57.404010 57.404849 57.394445 57.393497 57.382423 57.380232 57.376696 57.375769 57.371606 57.371389 105.839895 105.851330 7.751368196374D+02 PT2211.900S Wed May 3 06:23:45 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13261 0.85900 0.97478 0.92450 0.86820 1.05527 1.41354 0.14539 0.31775 0.47668 1.13261 0.85900 0.97475 0.92438 0.86830 1.05617 1.41283 0.14523 0.31797 0.47629 1.17427 0.81420 0.72537 0.60282 0.86608 0.88565 0.92157 0.04297 0.14264 0.20725 1.17427 0.81420 0.72538 0.60283 0.86606 0.88576 0.92149 0.04300 0.14284 0.20706 1.17427 0.81419 0.72527 0.60248 0.86871 0.88521 0.91944 0.04601 0.14562 0.20162 1.17427 0.81419 0.72527 0.60253 0.86869 0.88529 0.91932 0.04604 0.14584 0.20136 1.17426 0.81423 0.72522 0.60389 0.86361 0.88785 0.92459 0.05678 0.13934 0.19807 1.17426 0.81423 0.72523 0.60387 0.86360 0.88800 0.92449 0.05680 0.13958 0.19785 1.17427 0.81422 0.72663 0.59605 0.86914 0.88460 0.91888 0.04524 0.13738 0.19831 1.17427 0.81422 0.72663 0.59604 0.86912 0.88472 0.91877 0.04526 0.13760 0.19814 1.17424 0.81421 0.72586 0.60466 0.85688 0.89260 0.93638 0.06268 0.13281 0.21376 1.17424 0.81421 0.72586 0.60470 0.85685 0.89268 0.93629 0.06277 0.13304 0.21355 1.17426 0.81426 0.72630 0.58788 0.86596 0.88797 0.92071 0.04986 0.13979 0.19982 1.17426 0.81426 0.72630 0.58792 0.86596 0.88806 0.92057 0.04984 0.13994 0.19964 1.17434 0.81412 0.75090 0.57662 0.78641 0.86571 0.96930 0.04117 0.09709 0.20551 1.17434 0.81412 0.75090 0.57650 0.78649 0.86636 0.96878 0.04114 0.09745 0.20512 1.17422 0.81433 0.72670 0.66906 0.89328 0.90684 0.92256 0.16697 0.19657 0.23256 1.17422 0.81433 0.72671 0.66904 0.89332 0.90684 0.92258 0.16695 0.19652 0.23259 0.51904 0.28010 0.51898 0.28450 0.51909 0.27996 0.51898 0.28452 0.51903 0.28857 0.51928 0.28213 0.51905 0.28853 0.51925 0.28222 0.51858 0.28111 0.51869 0.28115 0.51859 0.28110 0.51874 0.28099 0.51883 0.28855 0.51897 0.28411 0.51884 0.28854 0.51899 0.28406 0.51650 0.26638 0.51665 0.26810 0.51655 0.26627 0.51664 0.26812 0.51955 0.27983 0.51956 0.27864 0.51956 0.27982 0.51950 0.27878 0.52061 0.27948 0.52062 0.28255 0.52061 0.27956 0.52061 0.28262 0.51572 0.27252 0.51630 0.26646 0.51573 0.27207 0.51572 0.27252 0.51635 0.26636 0.51571 0.27211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O 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 H H H H H H H H -0.167726 -0.167532 -0.382814 -0.382879 -0.382822 -0.382806 -0.387834 -0.387911 -0.364722 -0.364777 -0.414079 -0.414193 -0.366811 -0.366746 -0.281174 -0.281197 -0.703109 -0.703108 0.200860 0.196519 0.200950 0.196500 0.192399 0.198582 0.192425 0.198531 0.200310 0.200168 0.200318 0.200265 0.192622 0.196918 0.192623 0.196947 0.217121 0.215251 0.217179 0.215239 0.200621 0.201798 0.200616 0.201713 0.199907 0.196827 0.199832 0.196761 0.211764 0.217246 0.212200 0.211755 0.217296 0.212179 0.00000 -9.89342 -9.89247 -9.89247 -9.88743 -9.88743 -9.88612 -9.88612 -9.88538 -9.88538 -9.88405 -9.88405 -9.87758 -9.87758 -0.97434 -0.83468 -0.73002 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0.68423 0.88352 0.89915 0.91595 0.16803 0.19836 0.23295 0.51354 0.29204 0.51351 0.29403 0.51354 0.29208 0.51352 0.29401 0.51350 0.29760 0.51354 0.29628 0.51350 0.29757 0.51354 0.29627 0.51347 0.29138 0.51346 0.29394 0.51348 0.29135 0.51346 0.29391 0.51347 0.29874 0.51348 0.29799 0.51348 0.29872 0.51348 0.29800 0.51222 0.27243 0.51198 0.27599 0.51221 0.27245 0.51198 0.27598 0.51415 0.29105 0.51415 0.29072 0.51415 0.29105 0.51416 0.29070 0.51420 0.28504 0.51420 0.28798 0.51420 0.28505 0.51420 0.28796 0.51096 0.27924 0.51138 0.27332 0.51092 0.27918 0.51096 0.27925 0.51138 0.27332 0.51092 0.27918 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O 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 H H H H H H H H -0.185955 -0.185967 -0.371124 -0.370995 -0.370404 -0.370521 -0.374958 -0.375113 -0.352042 -0.351985 -0.406403 -0.406297 -0.356135 -0.356176 -0.268098 -0.268160 -0.695807 -0.695791 0.194415 0.192455 0.194375 0.192469 0.188898 0.190175 0.188924 0.190188 0.195150 0.192605 0.195177 0.192636 0.187788 0.188538 0.187799 0.188519 0.215350 0.212035 0.215341 0.212040 0.194801 0.195127 0.194803 0.195138 0.200765 0.197811 0.200753 0.197841 0.209805 0.215303 0.209902 0.209798 0.215306 0.209902 0.00000 -2.26538072e-04 1.87262860e-03 2.63493196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 0.0048 0.6697 0.6697 -106.0900 -117.7243 -114.9912 2.7790 -0.0143 0.0074 6.8451 -4.7891 -2.0560 2.7790 -0.0143 0.0074 -0.0243 0.0589 -8.1530 -0.0279 -0.0602 -12.9857 0.0282 0.0220 -2.7693 -3.3574 -31502.0216 -400.0886 -341.7922 194.5310 -0.7521 15.8417 -0.1187 0.0713 -0.4204 -5273.3850 -5136.5880 -111.5043 0.4048 -0.0138 -1.5762 0 -779.40829 6.834E-9 8.123E-6 5.0891929,-3.5605836,-1.5286092,2.0661373,-0.0106156,0.0054977 C01 [X(C16H34O2)] -0.0002265 0.0018726 0.2634932 @ 0.000033096 -0.000012879 0.000006305 -0.000033105 0.000014042 0.000005935 0.000013212 0.000007802 0.000000433 -0.000013855 -0.000008932 0.000001266 -0.000011310 -0.000012840 0.000003588 0.000011577 0.000013380 0.000002439 0.000004307 -0.000020388 -0.000000529 -0.000004197 0.000021806 -0.000001979 -0.000004578 0.000017255 0.000003157 0.000004100 -0.000018318 0.000003596 -0.000002900 -0.000017170 -0.000004006 0.000002272 0.000016851 -0.000003941 0.000010548 -0.000023991 0.000000241 -0.000009632 0.000023567 -0.000000881 0.000011894 -0.000016930 -0.000009433 -0.000011910 0.000017937 -0.000010662 0.000006850 0.000002495 0.000003577 -0.000006538 -0.000002991 0.000003253 -0.000001358 -0.000003098 -0.000002169 -0.000000822 -0.000004581 -0.000000504 0.000001266 0.000004710 -0.000000377 0.000000853 0.000004892 0.000001661 0.000000967 -0.000002668 -0.000000630 0.000003136 0.000002197 -0.000001916 -0.000000533 0.000000240 -0.000002157 -0.000003505 -0.000001151 -0.000003905 0.000001124 0.000008095 -0.000001911 -0.000000393 -0.000002401 0.000005816 -0.000000678 -0.000005885 -0.000004065 0.000000235 0.000000158 0.000004543 -0.000000214 -0.000008595 0.000000916 0.000000380 -0.000008411 -0.000005161 0.000000640 0.000007750 0.000003105 -0.000000802 0.000009553 -0.000003450 0.000000914 0.000009348 -0.000001042 -0.000004537 0.000010576 0.000001294 0.000000033 -0.000006734 0.000000505 0.000003803 -0.000010639 0.000003595 -0.000002403 -0.000000739 0.000002885 -0.000001165 0.000004777 -0.000000289 0.000002694 -0.000001896 0.000000997 0.000000728 -0.000004632 -0.000002565 -0.000004224 0.000008029 0.000002685 -0.000002260 0.000007032 0.000003104 0.000004306 -0.000005910 0.000000643 0.000002239 -0.000007762 0.000001440 -0.000002080 -0.000007735 -0.000001048 -0.000003031 -0.000005645 -0.000001117 -0.000002782 -0.000006236 -0.000002206 0.000001944 0.000005552 0.000001045 0.000003033 0.000004176 -0.000001477 0.000002663 0.000006937 -0.000000605 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,9,10,5,6,3,4,7,8,11,12,15,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:52OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000029430 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:17,18,13,14,9,10,5,6,3,4,7,8,11,12,15,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:52OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5077.inp" -scrdir="/scratch/" chk=000029430-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 000029430 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 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000064 0.000014 0.052202 0.016250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.542709e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.9718115752 248 568 248 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C16H34O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:17,18,13,14,9,10,5,6,3,4,7,8,11,12,15,16,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:52OOCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s2s12;s13;s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.3471268 0.0462808 0.0462461 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= 15576 NPrTT= 75946 LenC2= 9822 LenP2D= 30248. LDataN: DoStor=T MaxTD1= 2 Len= 12 GSVD: received Info= 1 from GESDD. NBasis= 248 RedAO= T EigKep= 1.64D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 207 207 207 207 207 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -778.932888520353 -779.084331982447 -0.151443462094 -779.400046793948 -0.315714811501 -779.402667105311 -0.002620311363 -779.407782888687 -0.005115783377 -779.407901179078 -0.000118290391 -779.407903961526 -0.000002782448 -779.408281821646 -0.000377860120 -779.408280815337 0.000001006309 -779.408282091793 -0.000001276455 -779.408282090078 0.000000001714 -779.408282097352 -0.000000007274 -779.408282097395 -0.000000000043 -779.408282097397 -0.000000000002 -779.408282097 14 7.751368401266e+02 -4.180552277160e+03 1.442035343361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604692. IVT= 206566 IEndB= 206566 NGot= 939524096 MDV= 462638405 LenX= 462638405 LenY= 462576460 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= 30876 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484413378. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.03D+02 6.13D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.58D+01 1.44D+00. 156 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.12D-02 2.37D-02. 152 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.29D-05 4.03D-04. 51 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.15D-10 2.05D-06. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.98D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 674 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.888 -1.617 156.926 0.034 -0.181 148.200 316.003 -6.320 267.852 0.133 -0.246 256.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2662.800S Wed May 3 06:35:12 2017 -18.79245 -18.79245 -9.93299 -9.93298 -9.89342 -9.89342 -9.89247 -9.89247 -9.88743 -9.88743 -9.88612 -9.88612 -9.88538 -9.88538 -9.88405 -9.88405 -9.87758 -9.87758 -0.97434 -0.83468 -0.73002 -0.72764 -0.70760 -0.70260 -0.67077 -0.66267 -0.62252 -0.61262 -0.56805 -0.56159 -0.52898 -0.52264 -0.51496 -0.51344 -0.50846 -0.50768 -0.43922 -0.43312 -0.43031 -0.41588 -0.41230 -0.39241 -0.38984 -0.38363 -0.37691 -0.37510 -0.36494 -0.36292 -0.35586 -0.34925 -0.34692 -0.33593 -0.32536 -0.32059 -0.31820 -0.31442 -0.30864 -0.30595 -0.29214 -0.29087 -0.29000 -0.28895 -0.27778 -0.27766 -0.27742 -0.27652 -0.27615 -0.27103 -0.27101 -0.26447 -0.25816 -0.24497 -0.17401 -0.05529 0.06960 0.08416 0.08571 0.08612 0.09282 0.09339 0.09580 0.10440 0.10676 0.11773 0.12082 0.12291 0.12866 0.13477 0.14069 0.14107 0.15092 0.15212 0.15867 0.15978 0.16544 0.16698 0.16896 0.16979 0.17126 0.17445 0.18038 0.18051 0.18144 0.18706 0.19275 0.19426 0.19682 0.19697 0.20338 0.20599 0.20647 0.21092 0.21349 0.21917 0.22318 0.22524 0.23698 0.23776 0.24233 0.24335 0.24411 0.24663 0.25975 0.26276 0.26694 0.26845 0.27905 0.28064 0.28624 0.30438 0.30663 0.30832 0.30920 0.31064 0.31185 0.31265 0.31784 0.31966 0.32012 0.32169 0.33985 0.35772 0.36824 0.36838 0.36883 0.37205 0.37309 0.37403 0.39921 0.41510 0.41769 0.42025 0.43378 0.45007 0.45040 0.46498 0.47275 0.48663 0.48800 0.49062 0.49594 0.49715 0.49744 0.51147 0.51997 0.52940 0.54006 0.54365 0.57157 0.58154 0.68176 0.69361 0.75413 0.75538 0.79386 0.83180 0.83439 0.83982 0.85698 0.87606 0.88469 0.89123 0.92531 0.92750 0.96369 0.96642 0.96998 0.97328 0.97740 0.98038 0.98172 0.98543 1.01165 1.01202 1.01338 1.01579 1.04767 1.04877 1.08427 1.08545 1.09194 1.09512 1.09647 1.10239 1.11112 1.11722 1.12401 1.12730 1.14982 1.16308 1.16343 1.16669 1.16699 1.17103 1.17483 1.17526 1.18627 1.19339 1.20971 1.23547 1.24804 1.24854 1.28280 1.31627 1.38996 1.40842 1.52027 1.52108 1.59995 1.80328 22.47700 22.48338 22.54297 22.54543 22.58136 22.58220 22.61273 22.61629 22.63986 22.64508 22.66238 22.66618 22.67921 22.67995 22.68966 22.68993 41.48063 41.50469 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O 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 H H H H H H H H -0.185956 -0.185968 -0.371126 -0.370990 -0.370400 -0.370523 -0.374946 -0.375122 -0.352036 -0.351986 -0.406406 -0.406291 -0.356138 -0.356167 -0.268095 -0.268158 -0.695811 -0.695790 0.194413 0.192454 0.194375 0.192468 0.188895 0.190174 0.188925 0.190189 0.195146 0.192603 0.195178 0.192638 0.187786 0.188535 0.187799 0.188519 0.215351 0.212035 0.215339 0.212039 0.194801 0.195127 0.194801 0.195136 0.200764 0.197809 0.200752 0.197841 0.209807 0.215305 0.209902 0.209796 0.215305 0.209901 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 O O C C C C C C C C C C C C C C C C -0.185956 -0.185968 0.015741 0.015853 0.008669 0.008590 0.012803 0.012694 0.024285 0.024332 0.020979 0.021087 0.033791 0.033769 0.130478 0.130436 -0.060796 -0.060788 0.00000 -2.23806442e-04 6.41281259e-03 2.63425074e-01 2.80888452e+02 -1.61742646e+00 1.56925657e+02 3.41937613e-02 -1.80655445e-01 1.48199945e+02 -2.2281 -0.0014 -0.0011 0.0020 3.9299 11.2625 14.7854 28.9810 38.6114 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1547 25.1572 31.7321 38.8241 44.0719 52.6651 61.7226 69.8788 73.4550 84.7777 95.0750 103.4662 109.2044 126.9105 127.9099 133.2179 140.9452 144.6552 146.7366 150.6602 194.1486 226.7298 230.0611 237.9092 252.2402 316.7448 345.1397 383.8885 422.5080 448.5349 475.0250 496.5187 515.6862 722.7984 723.2498 731.6616 731.8524 758.1292 758.3714 803.8534 804.7100 833.8973 866.5142 867.5889 888.0704 888.3904 942.0971 942.9941 962.3619 962.9257 990.5639 996.8726 1011.6949 1012.0939 1021.1562 1024.1233 1044.2589 1051.4515 1067.4627 1075.9634 1076.3179 1076.9583 1080.7802 1086.0419 1121.1096 1128.7724 1152.5045 1154.0092 1185.5777 1186.0786 1217.4238 1218.1107 1219.7209 1223.1062 1251.7002 1252.2634 1263.9684 1266.8434 1273.7568 1274.5154 1282.0421 1282.1480 1291.6641 1292.3763 1295.0744 1295.7287 1304.0634 1306.5042 1336.7481 1338.6149 1355.1050 1355.9390 1356.7874 1357.1827 1361.1536 1367.5149 1388.4877 1389.5777 1462.4889 1462.5088 1463.2702 1463.4537 1468.3062 1468.4157 1472.5434 1472.9166 1476.2440 1476.8973 1478.2598 1478.9164 1484.2058 1485.0481 1489.0606 1489.5355 1496.2117 1499.7862 2951.4421 2951.7301 2953.5643 2953.7499 2957.1242 2957.4270 2961.1344 2962.8435 2964.8156 2965.6059 2969.2822 2969.7234 2972.0019 2972.0416 2986.1339 2986.6665 2991.4712 2991.9051 2995.0498 2995.4609 3006.9809 3007.3994 3015.0781 3015.8072 3024.2355 3024.6000 3038.8917 3039.3567 3061.1906 3062.0801 3068.7711 3068.8581 3070.6811 3070.8105 4.9505 3.1449 3.3451 3.1338 3.7454 1.7299 1.8878 2.1511 3.3287 2.9683 2.2448 1.8833 2.0063 3.4099 4.2463 3.6905 1.9964 1.9297 2.0754 2.4101 3.6678 1.1398 1.1239 5.0505 3.3871 3.2045 3.7377 3.4222 4.0000 3.0514 3.0023 3.4901 3.6780 1.0623 1.0622 1.0841 1.0840 1.1125 1.1130 1.1520 1.1537 12.1561 1.1887 1.1899 1.9129 1.9147 1.1810 1.1811 7.1664 7.4040 4.6830 4.0033 1.1010 1.0992 3.9119 3.9496 3.2191 3.0437 2.7902 2.3942 2.4193 2.4017 2.1779 2.2673 2.7401 3.2501 1.3536 1.3511 1.7036 1.6968 1.4173 1.4143 1.2900 1.3098 1.2694 1.2679 1.2905 1.3057 1.1302 1.1286 1.0596 1.0596 1.1157 1.1135 1.0986 1.1011 1.3110 1.3300 1.3786 1.4074 1.5335 1.5891 1.6495 1.6578 1.4664 1.4539 1.2179 1.2177 1.0712 1.0716 1.0742 1.0735 1.0697 1.0705 1.0750 1.0753 1.0432 1.0430 1.0754 1.0763 1.0846 1.0859 1.0915 1.0919 1.0885 1.0857 1.0590 1.0589 1.0588 1.0589 1.0587 1.0587 1.0553 1.0573 1.0585 1.0580 1.0586 1.0585 1.0366 1.0367 1.0968 1.0969 1.0585 1.0584 1.0991 1.0991 1.1019 1.1020 1.1063 1.1060 1.1050 1.1050 1.1049 1.1049 1.1055 1.1056 1.1007 1.1007 1.0993 1.0993 0.0004 0.0012 0.0020 0.0028 0.0043 0.0028 0.0042 0.0062 0.0106 0.0126 0.0120 0.0119 0.0141 0.0324 0.0409 0.0386 0.0234 0.0238 0.0263 0.0322 0.0815 0.0345 0.0350 0.1684 0.1270 0.1894 0.2623 0.2971 0.4207 0.3617 0.3991 0.5069 0.5763 0.3270 0.3274 0.3419 0.3421 0.3767 0.3771 0.4386 0.4402 4.9805 0.5259 0.5277 0.8889 0.8904 0.6176 0.6188 3.9105 4.0449 2.7073 2.3439 0.6640 0.6634 2.4034 2.4407 2.0682 1.9826 1.8732 1.6331 1.6513 1.6412 1.4989 1.5756 2.0291 2.4398 1.0593 1.0601 1.4108 1.4064 1.2376 1.2364 1.1307 1.1545 1.1718 1.1714 1.2148 1.2347 1.0804 1.0801 1.0261 1.0263 1.0968 1.0958 1.0857 1.0892 1.3136 1.3376 1.4514 1.4859 1.6592 1.7214 1.7891 1.7991 1.6008 1.6020 1.3833 1.3854 1.3500 1.3505 1.3551 1.3545 1.3588 1.3599 1.3734 1.3744 1.3395 1.3403 1.3846 1.3870 1.4077 1.4110 1.4259 1.4274 1.4357 1.4388 5.4350 5.4360 5.4422 5.4430 5.4548 5.4557 5.4520 5.4683 5.4821 5.4823 5.4990 5.5003 5.3945 5.3952 5.7625 5.7648 5.5808 5.5820 5.8088 5.8108 5.8703 5.8721 5.9252 5.9268 5.9544 5.9558 6.0119 6.0138 6.1039 6.1077 6.1071 6.1077 6.1071 6.1074 0.3356 0.0666 0.0327 2.6611 0.1519 0.1562 0.2920 2.0665 0.7631 0.1325 1.9040 0.1399 0.9589 0.1809 0.3088 0.0460 0.5751 0.3835 0.0149 0.1979 1.3577 0.0032 0.0005 0.1164 0.0195 2.2184 0.1539 0.1068 5.2660 1.8280 0.0172 0.1073 8.5334 12.9265 14.9297 0.0614 0.1626 6.6273 2.6424 0.0447 0.0349 0.0072 1.4421 0.0415 4.5276 2.3446 1.0947 0.3511 62.3897 0.3556 0.2640 0.0627 0.2141 0.0037 0.0022 7.8318 1.0033 0.0024 3.6893 0.1067 0.6987 0.0294 0.2731 0.2675 43.8696 0.4960 1.2733 0.1176 0.0315 0.0769 1.3061 0.8796 28.7697 0.2602 0.0786 0.6815 1.7646 0.0727 0.3099 1.1032 0.4011 0.5483 0.1252 0.1625 0.0795 0.0775 0.1104 0.0022 0.2560 0.0126 8.0884 0.0806 0.3106 0.2703 21.0957 0.2505 11.3382 11.2939 0.0498 0.0148 0.0054 0.0040 1.6661 0.0009 0.4270 0.1168 11.7927 12.3139 11.8094 0.2171 1.7639 0.0893 34.1423 11.6418 37.3977 0.4195 0.0258 0.0205 0.8628 0.7945 7.0587 6.1818 38.5798 0.4034 53.4811 4.2237 158.9190 171.9048 53.5558 19.9428 0.0718 0.0763 29.7864 82.7340 0.3678 0.2985 1.8426 1.8352 2.2066 36.8247 2.2961 3.1915 73.0246 87.9379 22.0227 200.4545 81.1005 134.8205 57.3719 53.7814 8 8 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 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