Gaussian 09 GINC-KIMIK2027 CBGUSER 000066003 EM64L-G09RevD.01 31-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 366.2331063999997 0 1 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,10,11,8,9,13,16,27,14,15,25,26,28,12,1,2,7,6,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,27.1/rA:52FFOOO1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s12;s12;s3s13;s14;s15;s14;s15;s17;s18;s19;s20;s1s21s23;s2s22s24;s3;s4s5s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18073.inp" -scrdir="/scratch/" chk=000066003.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 000066003 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 19 19 16 16 16 14 14 12 12 12 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 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R52 R53 R54 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 27 27 25 26 16 27 28 52 28 8 9 12 10 11 13 10 29 30 11 31 32 33 34 35 36 14 15 37 16 38 39 17 19 18 20 40 41 21 42 22 43 23 44 24 45 25 46 26 47 25 48 26 49 28 50 51 1.3395 1.3396 1.4216 1.421 1.3569 0.981 1.2218 1.4681 1.4679 1.4615 1.4681 1.4681 1.4616 1.5326 1.0984 1.0944 1.5326 1.0995 1.0931 1.0937 1.0984 1.0987 1.0969 1.5215 1.5216 1.1026 1.5204 1.0977 1.0983 1.3799 1.3801 1.3799 1.3801 1.0932 1.0967 1.3949 1.0858 1.3949 1.0858 1.3948 1.0858 1.3948 1.0832 1.3949 1.086 1.3948 1.0861 1.3948 1.0861 1.3949 1.0861 1.5036 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 28 8 8 9 10 10 11 6 6 6 10 10 29 6 6 6 11 11 31 7 7 7 8 8 33 7 7 7 9 9 35 6 6 6 14 14 15 7 7 7 16 16 38 12 12 17 12 12 18 3 3 3 13 13 40 14 14 21 15 15 22 14 14 23 15 15 24 17 17 25 18 18 26 19 19 25 20 20 26 1 1 21 2 2 22 3 3 3 28 28 50 4 4 5 3 4 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 27 52 9 12 12 11 13 13 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 14 15 37 15 37 37 16 38 39 38 39 39 17 19 19 18 20 20 13 40 41 40 41 41 21 42 42 22 43 43 23 44 44 24 45 45 25 46 46 26 47 47 25 48 48 26 49 49 21 23 23 22 24 24 28 50 51 50 51 51 5 27 27 111.5236 111.9121 110.4166 110.8057 110.8045 110.448 110.8085 110.8041 110.8557 111.4648 111.8057 109.2659 104.4018 108.7828 110.8348 110.4541 113.7091 108.9007 106.3349 106.3675 110.8801 111.8084 111.1166 104.9763 109.9275 107.9188 110.8564 110.9832 109.6085 109.6194 108.3313 107.3397 112.4154 112.3861 107.5035 111.8564 105.5737 106.5901 110.6685 110.1327 111.7642 108.4431 109.6295 106.051 118.9279 118.8915 122.1806 118.9346 118.892 122.1734 108.7391 106.4868 109.5411 112.1467 110.5979 109.2222 118.9057 121.6155 119.4787 118.9153 121.9545 119.124 118.9056 123.0901 117.9794 118.908 123.6305 117.4438 120.0057 120.019 119.9753 120.0034 120.021 119.9754 120.0116 120.0334 119.9537 120.0045 120.0463 119.9484 119.9979 120.0113 119.9908 120.0045 120.0 119.9955 109.7881 109.6391 109.6346 108.5432 108.4525 110.7591 123.9873 110.1943 125.8184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 16 16 16 52 52 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 15 15 37 37 6 6 14 14 37 37 7 7 7 38 38 38 39 39 39 12 12 19 19 12 12 17 17 12 12 20 20 12 12 18 18 14 14 42 42 15 15 43 43 14 14 44 44 15 15 45 45 17 17 46 46 18 18 47 47 19 19 48 48 20 20 49 49 3 3 50 50 51 51 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 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 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 16 16 16 27 27 27 28 28 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 28 28 28 28 28 28 13 40 41 28 50 51 5 27 10 29 30 10 29 30 11 31 32 11 31 32 14 15 37 14 15 37 8 33 34 8 33 34 9 35 36 9 35 36 16 38 39 16 38 39 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 17 19 17 19 17 19 18 20 18 20 18 20 3 40 41 3 40 41 3 40 41 21 42 21 42 23 44 23 44 22 43 22 43 24 45 24 45 25 46 25 46 26 47 26 47 25 48 25 48 26 49 26 49 1 23 1 23 2 24 2 24 1 21 1 21 2 22 2 22 4 5 4 5 4 5 179.0756 58.0411 -59.9529 -179.994 60.8464 -60.9483 -0.013 -179.9659 56.7718 -65.1796 172.818 179.924 57.9725 -64.0299 -56.8148 63.9726 -176.537 -179.9676 -59.1802 60.3102 177.0752 49.8155 -67.1646 -59.997 172.7433 55.7632 56.6556 173.4341 -65.917 179.8309 -63.3905 57.2583 -56.6969 65.3731 -176.2357 -179.8749 -57.8049 60.5863 58.8074 178.7032 -63.6868 -178.223 -58.3272 59.2828 -56.9351 -177.8418 66.3252 66.2933 -54.6133 -170.4464 -177.4813 61.6121 -54.221 57.0243 -65.8387 177.326 -64.6787 172.4582 55.623 -178.9297 58.2073 -58.628 150.0291 -29.9976 -82.4295 97.5437 33.1114 -146.9154 -89.9597 89.9999 142.4832 -37.5571 27.5642 -152.4762 179.2581 -63.2499 58.9382 58.3544 175.8464 -61.9655 -57.0111 60.481 -177.331 179.9755 0.0734 0.0032 -179.8989 -179.9656 -1.8213 0.0068 178.151 179.9692 -0.9434 0.0109 179.0983 -179.961 -1.5339 -0.0028 178.4243 -0.013 -179.9615 179.8912 -0.0573 -0.0138 179.811 -179.1275 0.6974 -0.0069 179.5876 -178.2464 1.3481 -0.0024 179.6634 -178.5268 1.1391 -179.967 0.0129 -0.0185 179.9614 -179.9683 0.0089 0.2068 -179.8161 179.9771 -0.0028 0.3823 -179.5976 179.9765 -0.0006 0.3103 -179.6669 178.6107 -1.3411 -61.5592 118.489 58.841 -121.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 312 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= 23436 NPrTT= 119976 LenC2= 17836 LenP2D= 54454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.13D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00167 0.00372 0.00614 0.00684 0.00748 0.00942 0.01022 0.01128 0.01306 0.01390 0.01644 0.01801 0.01862 0.02141 0.02154 0.02157 0.02158 0.02159 0.02160 0.02163 0.02176 0.02197 0.02213 0.02233 0.02252 0.02260 0.02320 0.02345 0.02355 0.02504 0.02800 0.03137 0.04271 0.04431 0.04515 0.04623 0.04853 0.05441 0.05473 0.05550 0.05693 0.05729 0.05894 0.06180 0.06257 0.06549 0.06717 0.06996 0.07660 0.07890 0.08868 0.09009 0.09030 0.09081 0.09165 0.09315 0.09603 0.11167 0.11239 0.12173 0.12763 0.13375 0.14220 0.14318 0.15134 0.15798 0.15957 0.15978 0.15992 0.16000 0.16005 0.16020 0.16050 0.16273 0.16962 0.18258 0.20151 0.21001 0.21569 0.21893 0.21955 0.22063 0.22545 0.23051 0.23194 0.23968 0.24657 0.24736 0.24783 0.24863 0.25006 0.25042 0.25493 0.25685 0.26932 0.28002 0.29112 0.30468 0.31027 0.31829 0.32842 0.33255 0.33481 0.33752 0.33767 0.33866 0.33868 0.33940 0.34023 0.34032 0.34117 0.34254 0.34273 0.34393 0.34460 0.34475 0.34571 0.35174 0.35249 0.35268 0.35271 0.35282 0.35303 0.35323 0.35485 0.35826 0.36265 0.37106 0.39224 0.41486 0.41600 0.42629 0.42871 0.43153 0.43279 0.44632 0.46279 0.46513 0.46555 0.47141 0.48108 0.48596 0.48893 0.49902 0.51066 0.52565 0.54495 0.57326 0.94486 RFO step: Lambda=-3.95585097D-07. 1 2 3 0.00204399 0.00000218 0.00000000 0.00000139 0.00000056 0.00000056 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 R52 R53 R54 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 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2.67444 2.68127 2.67534 2.67997 2.10217 2.09885 2.67203 2.07190 2.67019 2.07221 2.66437 2.06846 2.66598 2.06938 2.65263 2.06681 2.65414 2.06694 2.65836 2.06723 2.65669 2.06731 2.87485 2.10315 2.10348 1.95426 1.90672 1.89898 1.95338 1.97629 1.91848 1.97734 1.97306 1.92842 1.93376 1.90699 1.90081 1.90812 1.88508 1.92575 1.93755 1.90858 1.89933 1.90527 1.88669 1.93183 1.90922 1.94158 1.90105 1.89827 1.88077 1.93265 1.94994 1.89694 1.89530 1.90314 1.88480 1.94913 1.93825 1.92538 1.90883 1.86627 1.87306 1.94079 1.90049 1.96822 1.88351 1.90117 1.86637 2.09656 2.11111 2.07490 2.09252 2.11408 2.07533 1.85413 1.91800 1.93408 1.94685 1.91951 1.89164 2.11531 2.08809 2.07978 2.11457 2.08895 2.07965 2.11146 2.08050 2.09112 2.11158 2.07207 2.09930 2.05915 2.12705 2.09697 2.05990 2.12706 2.09622 2.06358 2.12568 2.09392 2.06313 2.12556 2.09449 2.07165 2.06960 2.14193 2.07066 2.07070 2.14181 1.90305 1.95604 1.95631 1.88910 1.88874 1.86826 2.14674 1.89228 2.24417 -3.11628 1.05843 -1.03177 3.14116 1.05003 -1.05119 -0.00041 3.14124 1.02865 -1.07962 3.12867 -3.05737 1.11754 -0.95735 -1.02886 1.07829 -3.12470 3.07051 -1.10553 0.97467 -3.07225 1.07516 -0.99932 -0.91807 -3.05385 1.15486 0.99542 3.09024 -1.11718 -3.06166 -0.96685 1.10892 -0.99772 1.11734 -3.08784 3.05699 -1.11113 0.96687 1.41439 -2.79566 -0.72703 -2.67150 -0.59837 1.47027 -1.02354 -3.12324 1.11451 1.10426 -0.99544 -3.04087 -3.12289 1.06060 -0.98483 1.02657 -1.12048 3.11296 -1.10329 3.03286 0.98310 3.12440 0.97736 -1.07239 2.28761 -0.89199 -1.84302 1.26055 0.17985 -2.99976 -2.54397 0.65191 1.58024 -1.50706 -0.43830 2.75758 -3.11633 -1.02656 1.07285 1.08356 -3.10985 -1.01045 -0.93674 1.15303 -3.03075 3.09825 -0.04655 -0.00611 3.13228 -3.10486 0.05218 -0.00082 -3.12697 -3.08116 0.05584 0.00735 -3.13884 3.08524 -0.07991 -0.00259 3.11545 0.00564 -3.14062 -3.13276 0.00417 -0.00410 3.14022 -3.14111 0.00320 0.00787 -3.13867 3.13392 -0.01261 -0.00518 3.13761 -3.12285 0.01994 3.13917 0.00179 0.00216 -3.13522 -3.13890 -0.00411 0.00002 3.13481 3.13735 -0.00846 0.00060 3.13798 -3.13971 0.00869 0.00070 -3.13408 3.14029 -0.00124 -1.01084 2.13081 1.00814 -2.13339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.008392 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.940282e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 27 27 25 26 16 27 28 52 28 8 9 12 10 11 13 10 29 30 11 31 32 33 34 35 36 14 15 37 16 38 39 17 19 18 20 40 41 21 42 22 43 23 44 24 45 25 46 26 47 25 48 26 49 28 50 51 1.4107 1.4112 1.4714 1.4471 1.4087 0.9952 1.2418 1.4899 1.4895 1.4942 1.4836 1.4833 1.4817 1.5358 1.1187 1.1029 1.5366 1.1187 1.1024 1.1052 1.1202 1.1195 1.1056 1.5371 1.5394 1.122 1.5347 1.1048 1.1162 1.4153 1.4189 1.4157 1.4182 1.1124 1.1107 1.414 1.0964 1.413 1.0966 1.4099 1.0946 1.4108 1.0951 1.4037 1.0937 1.4045 1.0938 1.4067 1.0939 1.4059 1.094 1.5213 1.1129 1.1131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 28 8 8 9 10 10 11 6 6 6 10 10 29 6 6 6 11 11 31 7 7 7 8 8 33 7 7 7 9 9 35 6 6 6 14 14 15 7 7 7 16 16 38 12 12 17 12 12 18 3 3 3 13 13 40 14 14 21 15 15 22 14 14 23 15 15 24 17 17 25 18 18 26 19 19 25 20 20 26 1 1 21 2 2 22 3 3 3 28 28 50 4 4 5 3 4 6 6 6 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 27 52 9 12 12 11 13 13 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 14 15 37 15 37 37 16 38 39 38 39 39 17 19 19 18 20 20 13 40 41 40 41 41 21 42 42 22 43 43 23 44 44 24 45 45 25 46 46 26 47 47 25 48 48 26 49 49 21 23 23 22 24 24 28 50 51 50 51 51 5 27 27 111.9703 109.2458 108.8015 111.9213 113.2222 109.9227 113.297 113.0568 110.4907 110.7966 109.262 108.9071 109.3286 108.0069 110.3391 111.0106 109.3525 108.8232 109.1674 108.0985 110.6863 109.3914 111.2426 108.9233 108.7636 107.7583 110.7288 111.724 108.6893 108.5924 109.0431 107.9912 111.673 111.057 110.315 109.3658 106.9349 107.3166 111.1944 108.8909 112.7744 107.9194 108.9293 106.9327 120.1195 120.9628 118.8821 119.8972 121.1235 118.9077 106.2362 109.8935 110.8175 111.5423 109.9805 108.3813 121.1996 119.6378 119.1624 121.1564 119.6868 119.1563 120.9776 119.2011 119.8153 120.985 118.7252 120.276 117.9801 121.8716 120.1478 118.0226 121.8717 120.1054 118.2342 121.7923 119.9729 118.2085 121.7862 120.0053 118.696 118.5798 122.7237 118.6409 118.6407 122.7173 109.0366 112.0733 112.0878 108.2389 108.216 107.0434 122.9981 108.4199 128.582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 16 16 16 52 52 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 15 15 37 37 6 6 14 14 37 37 7 7 7 38 38 38 39 39 39 12 12 19 19 12 12 17 17 12 12 20 20 12 12 18 18 14 14 42 42 15 15 43 43 14 14 44 44 15 15 45 45 17 17 46 46 18 18 47 47 19 19 48 48 20 20 49 49 3 3 50 50 51 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 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 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 16 16 16 27 27 27 28 28 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 28 28 28 28 28 13 40 41 28 50 51 5 27 10 29 30 10 29 30 11 31 32 11 31 32 14 15 37 14 15 37 8 33 34 8 33 34 9 35 36 9 35 36 16 38 39 16 38 39 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 17 19 17 19 17 19 18 20 18 20 18 20 3 40 41 3 40 41 3 40 41 21 42 21 42 23 44 23 44 22 43 22 43 24 45 24 45 25 46 25 46 26 47 26 47 25 48 25 48 26 49 26 49 1 23 1 23 2 24 2 24 1 21 1 21 2 22 2 22 4 5 4 5 4 -178.5351 60.6617 -59.0977 179.9636 60.1491 -60.2413 -0.0206 179.9849 58.9349 -61.8596 179.2585 -175.1917 64.0138 -54.8681 -58.9511 61.7782 -179.0388 175.9338 -63.3369 55.8461 -176.0915 61.5402 -57.3176 -52.6764 -175.0446 66.0976 57.0349 177.0619 -64.008 -175.4029 -55.3759 63.5543 -57.1679 64.0136 -176.9234 175.1365 -63.6821 55.381 81.082 -160.1359 -41.612 -153.0093 -34.2272 84.2967 -58.6421 -178.9489 63.858 63.2721 -57.0347 -174.2279 -178.9258 60.7674 -56.4258 58.822 -64.1925 178.365 -63.2069 173.7786 56.3362 179.021 56.0065 -61.4359 131.2347 -50.9592 -105.4328 72.3733 10.4688 -171.725 -145.643 37.4671 90.6606 -86.2293 -24.9974 158.1126 -178.5307 -58.7961 61.4864 62.1058 -178.1596 -57.8772 -53.6474 66.0872 -173.6303 177.4991 -2.6793 -0.3525 179.4692 -177.8778 3.0158 -0.045 -179.1514 -176.5359 3.202 0.4228 -179.8393 176.7695 -4.577 -0.1506 178.5029 0.324 -179.9427 -179.4985 0.2348 -0.2355 179.9189 -179.9747 0.1796 0.4505 -179.8296 179.5515 -0.7286 -0.2949 179.7761 -178.9276 1.1434 179.8589 0.1038 0.1208 -179.6343 -179.8484 -0.2351 0.0 179.6134 179.7586 -0.486 0.0334 179.7888 -179.8898 0.4969 0.0405 -179.5729 179.9332 -0.0609 -57.9082 122.0978 57.7708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.2331063999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1.5705 -2.1615 -2.0998 3.3982 -168.0565 -178.9707 -157.2314 -18.3437 -2.7257 0.7231 0.0297 -10.8845 10.8548 -18.3437 -2.7257 0.7231 231.8144 30.5601 13.1466 37.7814 -175.9210 -65.8552 -47.2502 -8.0982 -19.9755 -22.3925 -15735.1178 -5026.0203 -707.2215 -996.5002 -17.9496 -26.6360 98.0465 -29.9768 3.5360 -4591.9741 -3166.6264 -838.9586 -340.9381 50.1733 -18.9784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2331063999997 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,10,11,8,9,13,16,27,14,15,25,26,28,12,1,2,7,6,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,27.1/rA:52FFOOO1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s12;s12;s3s13;s14;s15;s14;s15;s17;s18;s19;s20;s1s21s23;s2s22s24;s3;s4s5s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2353316 0.0577898 0.0488273 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= 292 293 294 294 296 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 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 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 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 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= 23436 NPrTT= 119976 LenC2= 17580 LenP2D= 53435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.75D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 294 294 294 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1347.29854690682 -1347.29809518779 0.000451719038 -1347.60964735964 -0.311552171855 -1347.23868330964 0.370964050004 -1347.70975149094 -0.471068181305 -1347.74156014646 -0.031808655513 -1347.74563675668 -0.004076610226 -1347.74583968910 -0.000202932422 -1347.74585342181 -0.000013732709 -1347.74564838806 0.000205033749 -1347.74565574267 -0.000007354605 -1347.74565445126 0.000001291403 -1347.74565600272 -0.000001551451 -1347.74565606659 -0.000000063874 -1347.74565606920 -0.000000002611 -1347.74565606930 -0.000000000098 -1347.74565606939 -0.000000000095 -1347.74565607 17 1.343353265627e+03 -8.158734412729e+03 2.964594982059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.17888398e-01 -8.50395542e-01 -8.26121040e-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 9 9 8 8 8 7 7 6 6 6 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 -0.035197973 0.035260532 0.012553041 -0.014561465 -0.046934824 0.012750804 0.015050239 0.027431315 0.014806102 0.011920739 -0.028771041 -0.011847504 0.010019365 0.031016799 0.018281145 -0.000073975 -0.000043745 0.013744657 0.003909332 -0.001990501 -0.006872796 0.015076164 0.004083733 0.018142759 0.015373738 0.007330019 0.003572662 -0.012043127 -0.002163221 -0.013163359 -0.005120617 -0.002408940 -0.010357526 -0.011722389 0.000674586 -0.006831402 0.008209108 0.001825582 -0.006109608 0.033659521 -0.027628430 -0.007284733 0.009316726 0.042054833 -0.007643365 -0.005000318 -0.001638782 -0.001530704 -0.013751119 0.006544854 -0.006114668 -0.003907449 -0.018479623 -0.007576968 -0.008348738 0.013984223 0.019923199 -0.008109754 -0.013391026 0.017671245 -0.015655409 0.003405434 -0.010230034 0.003260221 -0.015724831 -0.010555975 -0.001382339 0.010056764 0.014023966 -0.007944443 -0.005799038 0.014420822 0.030933367 -0.030604624 -0.011035452 0.012699458 0.041467913 -0.011230481 -0.000390075 0.000641377 0.000073339 -0.020624278 0.001137859 -0.004269978 0.001391410 -0.001702450 -0.012473186 -0.008147222 -0.003086647 0.000252881 0.001767244 -0.000743483 -0.012971208 -0.009087716 -0.000849669 0.004093409 0.007120734 -0.001694419 -0.002092434 -0.001874749 -0.000455962 0.013345375 -0.002486898 0.001657205 0.013337413 0.003595518 0.004326824 -0.003050010 -0.000316671 -0.001869083 -0.014864043 0.000912924 0.004166914 -0.003847046 0.001329476 -0.000689633 0.013792744 -0.008296292 -0.010897861 0.001706521 -0.004850018 -0.002147079 -0.010951061 0.000902458 -0.003791111 -0.004906671 0.002684937 0.002729902 -0.004515827 0.007339638 -0.004293921 -0.001922450 -0.000266142 0.008212172 -0.000470975 -0.005846859 0.002542578 -0.002623471 0.000358255 -0.006372762 -0.002553807 -0.001049194 0.004508155 0.005131967 -0.003460072 -0.002974136 0.005072284 0.002838517 -0.008209167 -0.010558985 0.000327564 -0.013702022 -0.000496711 0.009518649 0.003998457 0.004256106 0.046934824 0.012679257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1347.78183786004 -1347.78221031566 -0.000372455614 -1347.78221074791 -0.000000432250 -1347.78245569093 -0.000244943020 -1347.78245793883 -0.000002247901 -1347.78245780031 0.000000138521 -1347.78246053003 -0.000002729724 -1347.78246055246 -0.000000022428 -1347.78246055356 -0.000000001098 -1347.78246055378 -0.000000000218 -1347.78246055387 -0.000000000093 -1347.78246055 11 1.341317804575e+03 -8.054804622342e+03 2.913972357807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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105.845124 105.845400 135.434856 135.434588 1.341317804575D+03 PT24081.100S 2017-05-31T03:55:32.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13092 0.86136 1.02392 0.90598 1.27562 1.26720 1.40350 0.41024 0.41201 0.47979 1.13092 0.86136 1.02405 0.90598 1.37799 1.16513 1.40286 0.48081 0.34183 0.47892 1.13228 0.85944 0.93929 0.90282 0.97181 1.17141 1.30856 0.15089 0.36519 0.43753 1.13228 0.85947 0.95023 0.86685 1.02117 1.20629 1.25409 0.20956 0.41824 0.48617 1.13252 0.85917 0.98003 0.83686 1.29155 1.07368 1.02346 0.42368 0.24848 0.32012 1.15936 0.83080 0.82884 0.78111 0.90499 0.91299 1.21221 0.06908 0.01946 0.36216 1.15937 0.83087 0.83234 0.74371 0.90453 0.90788 1.21568 0.05818 0.02174 0.37573 1.17425 0.81408 0.73081 0.63141 0.85073 0.88227 0.93118 0.05133 0.12781 0.19554 1.17424 0.81411 0.72994 0.64104 0.90342 0.84719 0.91701 0.08100 0.10148 0.18089 1.17426 0.81409 0.72881 0.63990 0.89943 0.84337 0.91901 0.10839 0.09112 0.19379 1.17428 0.81412 0.73197 0.62225 0.85232 0.86936 0.93445 0.06623 0.13667 0.21285 1.17426 0.81383 0.72352 0.69291 0.82840 0.89247 0.92081 0.01281 0.03450 0.23678 1.17426 0.81413 0.73483 0.61191 0.81366 0.91728 0.93420 0.03944 0.13119 0.19887 1.17430 0.81380 0.75229 0.40202 0.88591 0.84868 0.89689 -0.07282 0.02323 -0.18677 1.17429 0.81378 0.75259 0.38154 0.82583 0.90724 0.89791 0.12851 -0.14971 -0.24268 1.17433 0.81410 0.74765 0.60140 0.75642 0.92838 0.93832 0.01423 0.14456 0.18269 1.17432 0.81400 0.75037 0.54045 0.88658 0.85321 0.90848 0.10440 0.17770 0.21819 1.17432 0.81395 0.75153 0.52749 0.81283 0.92404 0.91049 0.21734 0.05572 0.22454 1.17431 0.81395 0.74943 0.53648 0.90213 0.84669 0.90223 0.17827 0.11370 0.17396 1.17432 0.81393 0.75398 0.53423 0.80245 0.93879 0.90394 0.17661 0.09401 0.15592 1.17431 0.81409 0.74888 0.53964 0.90825 0.85524 0.88590 0.19255 0.14953 0.12109 1.17430 0.81409 0.74787 0.54149 0.81746 0.94657 0.88772 0.20871 0.15643 0.11848 1.17431 0.81408 0.74780 0.54546 0.87752 0.86903 0.90383 0.08495 0.19672 0.19336 1.17431 0.81407 0.74869 0.54481 0.82573 0.91788 0.90619 0.23786 0.05537 0.18742 1.17441 0.81399 0.78086 0.27162 0.81521 0.78504 0.93351 0.04437 0.09394 -0.01507 1.17441 0.81399 0.78116 0.27109 0.85493 0.74362 0.93400 0.13395 0.00745 -0.02589 1.17427 0.81415 0.74967 0.58821 0.82513 0.86338 0.96275 0.05168 0.11088 0.16575 1.17457 0.81396 0.81014 0.19584 0.88171 0.81740 0.77117 0.13088 0.09818 0.15586 0.51951 0.29408 0.51924 0.24309 0.51793 0.27961 0.51964 0.23799 0.52308 0.27222 0.51800 0.28343 0.51828 0.28532 0.51910 0.26430 0.52106 0.27568 0.51722 0.24252 0.51773 0.28526 0.52778 0.26492 0.52028 0.27341 0.51935 0.22695 0.52028 0.22057 0.51598 0.17923 0.51977 0.21126 0.51526 0.23117 0.51549 0.22985 0.51582 0.22859 0.51532 0.23068 0.51452 0.25849 0.51462 0.26190 0.47599 0.13493 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 F F O O O N N C C C 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 -0.170528 -0.169839 -0.239216 -0.404349 -0.189527 -0.081010 -0.050028 -0.389397 -0.390311 -0.412169 -0.414509 -0.330299 -0.369762 0.462478 0.510686 -0.302090 -0.427690 -0.412239 -0.391156 -0.348178 -0.389496 -0.413125 -0.407050 -0.412319 0.302110 0.311278 -0.305864 0.150282 0.186415 0.237661 0.202465 0.242367 0.204699 0.198566 0.196404 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13099 0.86133 1.02566 0.91673 1.25992 1.23913 1.41723 0.43462 0.42522 0.49522 1.13099 0.86133 1.02555 0.91680 1.34619 1.18772 1.38242 0.47868 0.39681 0.48066 1.13240 0.85935 0.94608 0.91815 0.93471 1.28960 1.18591 0.15572 0.43556 0.39797 1.13238 0.85939 0.95359 0.89077 0.99109 1.24233 1.20923 0.21035 0.48958 0.44949 1.13257 0.85912 0.98294 0.84718 1.30267 1.02406 1.04123 0.43902 0.32245 0.24555 1.15945 0.83078 0.82894 0.80933 0.88937 0.90703 1.19971 0.08933 0.03410 0.39354 1.15939 0.83090 0.82965 0.74987 0.89712 0.89957 1.21565 0.06790 0.02942 0.40514 1.17430 0.81412 0.73005 0.64813 0.84861 0.87479 0.91759 0.03599 0.13743 0.19556 1.17430 0.81412 0.73016 0.64852 0.89932 0.82860 0.91253 0.07855 0.09604 0.18320 1.17432 0.81414 0.73102 0.63568 0.89315 0.82724 0.91441 0.09821 0.09874 0.19830 1.17433 0.81415 0.73184 0.63224 0.84887 0.86257 0.92050 0.08260 0.13462 0.19101 1.17434 0.81391 0.72191 0.71324 0.81349 0.87975 0.91107 0.02834 0.05279 0.21739 1.17432 0.81417 0.73380 0.63228 0.79918 0.93836 0.90153 0.02882 0.15946 0.16793 1.17439 0.81388 0.75093 0.42713 0.84175 0.83143 0.91181 0.03373 0.03553 -0.30103 1.17439 0.81389 0.75140 0.42854 0.82191 0.85824 0.90377 0.10409 -0.04194 -0.27487 1.17444 0.81411 0.74856 0.60525 0.74386 0.93877 0.89333 0.01575 0.18796 0.14970 1.17439 0.81403 0.75140 0.55953 0.83851 0.84040 0.93310 0.15910 0.16943 0.18790 1.17438 0.81404 0.75097 0.55995 0.81255 0.87111 0.92960 0.17955 0.11008 0.20720 1.17437 0.81399 0.75164 0.55281 0.84381 0.84063 0.93040 0.15713 0.11566 0.13041 1.17437 0.81400 0.75090 0.55421 0.82345 0.87958 0.91269 0.20673 0.10763 0.10635 1.17434 0.81413 0.74931 0.54679 0.86177 0.85607 0.91367 0.19013 0.16956 0.09230 1.17434 0.81413 0.74943 0.54767 0.83797 0.89358 0.89962 0.22493 0.15496 0.07294 1.17434 0.81411 0.74914 0.55384 0.84563 0.85730 0.92928 0.15338 0.16430 0.14272 1.17434 0.81411 0.74866 0.55529 0.82043 0.88002 0.93195 0.17992 0.11404 0.17072 1.17455 0.81398 0.78143 0.33485 0.76824 0.75141 0.96167 0.09666 0.09868 -0.09747 1.17454 0.81398 0.78139 0.33396 0.82777 0.72768 0.92609 0.11986 0.05596 -0.07841 1.17433 0.81420 0.74598 0.61055 0.77976 0.93592 0.90276 0.03315 0.16001 0.13530 1.17469 0.81396 0.81178 0.23637 0.85341 0.74677 0.81926 0.11820 0.14778 0.10843 0.51001 0.29421 0.51530 0.25326 0.51014 0.29709 0.51511 0.25395 0.51697 0.28362 0.50916 0.29832 0.50979 0.30275 0.51555 0.27296 0.51257 0.28282 0.51407 0.26254 0.51041 0.28435 0.51671 0.28755 0.51343 0.27837 0.51554 0.24981 0.51538 0.25147 0.51358 0.23593 0.51225 0.22121 0.50975 0.23564 0.50977 0.23639 0.50973 0.23488 0.50997 0.23515 0.50640 0.26390 0.50647 0.26588 0.47215 0.14275 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 F F O O O N N C C C 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 -0.206042 -0.207156 -0.255438 -0.428190 -0.196798 -0.141572 -0.084620 -0.376563 -0.365329 -0.385203 -0.392746 -0.326222 -0.349848 0.480457 0.460585 -0.271731 -0.427799 -0.409444 -0.310841 -0.329907 -0.368072 -0.369571 -0.384047 -0.389495 0.315998 0.317184 -0.291959 0.169369 0.195779 0.231436 0.192764 0.230942 0.199412 0.192524 0.187460 0.211494 0.204617 0.223388 0.205243 0.195740 0.208202 0.234652 0.233152 0.250485 0.266547 0.254611 0.253839 0.255388 0.254880 0.229706 0.227646 0.385093 0.00000 8.43937077e-01 -4.06846424e-01 -1.34967534e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1451 -1.0341 -3.4305 4.1760 -174.8211 -181.0672 -157.0584 -9.8365 -5.0232 0.1902 -3.8389 -10.0850 13.9238 -9.8365 -5.0232 0.1902 302.1976 21.4656 0.8004 73.0698 -99.8673 -142.9664 -86.4018 -3.7716 -25.1602 -50.5656 -17319.1520 -4976.4374 -882.6607 -611.3631 -470.6525 -400.2236 306.7589 -224.9488 157.8202 -4691.3324 -3658.9817 -848.4384 -125.9216 52.3365 -195.1831 0 -1347.7824606 8.416E-9 1.434E-5 -2.8540961,-7.4979166,10.3520126,-7.3131599,-3.734635,0.1413911 C01 [X(C21H24F2N2O3)] 0.8439371 -0.4068464 -1.3496753 @ -0.000000452 0.000006093 0.000004953 -0.000003897 -0.000000406 -0.000004469 0.000014378 0.000007828 0.000007177 0.000017392 -0.000013254 -0.000009521 0.000003601 -0.000014500 -0.000019771 0.000026275 0.000012481 0.000010333 -0.000004547 -0.000013016 -0.000016950 -0.000036978 0.000007396 -0.000001715 -0.000008617 -0.000015638 -0.000002291 0.000013146 -0.000006707 0.000014454 0.000002635 0.000027059 0.000005023 -0.000014357 -0.000052468 0.000004170 0.000028946 -0.000007336 0.000009939 -0.000047428 0.000023781 -0.000004320 0.000009523 0.000009038 -0.000020934 -0.000021481 -0.000003319 -0.000008550 0.000037346 -0.000018968 -0.000000949 0.000017606 0.000031851 0.000002394 0.000038401 -0.000021676 -0.000001912 -0.000027764 0.000031023 0.000003833 -0.000004892 0.000025814 0.000013244 0.000001706 -0.000000569 0.000009657 0.000010227 -0.000002635 0.000007118 -0.000028938 -0.000021185 -0.000000221 -0.000008619 -0.000008439 -0.000007434 0.000009343 0.000005911 -0.000016884 -0.000002610 -0.000011258 0.000001832 -0.000023682 0.000010094 0.000032319 0.000005483 0.000003796 0.000006636 0.000002930 -0.000003568 -0.000012587 0.000003973 -0.000001910 0.000004549 0.000010166 0.000007964 0.000009296 0.000001336 0.000005185 0.000004989 -0.000006382 -0.000005917 -0.000010041 -0.000001635 -0.000004871 -0.000003611 0.000002824 -0.000001304 0.000001921 0.000001117 0.000000204 0.000005378 -0.000007708 -0.000001726 0.000008057 0.000007555 -0.000000429 -0.000005150 -0.000001581 -0.000001034 -0.000005983 -0.000004862 -0.000003705 0.000002884 -0.000009154 0.000006452 0.000003965 -0.000012872 0.000006661 -0.000000606 -0.000038287 -0.000012570 -0.000011223 0.000052142 0.000015299 0.000000258 0.000004156 0.000006901 0.000002598 -0.000004665 0.000000777 -0.000005391 0.000002316 0.000001543 0.000001743 -0.000000301 -0.000002717 -0.000004812 0.000000770 0.000004339 0.000003102 0.000000752 -0.000000662 -0.000004328 -0.000004333 -0.000005701 -0.000002169 366.2331063999997 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,10,11,8,9,13,16,27,14,15,25,26,28,12,1,2,7,6,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,27.1/rA:52FFOOO1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s12;s12;s3s13;s14;s15;s14;s15;s17;s18;s19;s20;s1s21s23;s2s22s24;s3;s4s5s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000066003 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H24F2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.2331063999997 0 1 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,10,11,8,9,13,16,27,14,15,25,26,28,12,1,2,7,6,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,27.1/rA:52FFOOO1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s12;s12;s3s13;s14;s15;s14;s15;s17;s18;s19;s20;s1s21s23;s2s22s24;s3;s4s5s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23955.inp" -scrdir="/scratch/" chk=000066003-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 000066003 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 19 19 16 16 16 14 14 12 12 12 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 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000308 0.000064 0.080689 0.023990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.071941e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2451.7319960129 328 768 328 103 103 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 C21H24F2N2O3 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 0 366.2331063999997 AuxInfo=1/0/N:17,19,18,20,21,23,22,24,10,11,8,9,13,16,27,14,15,25,26,28,12,1,2,7,6,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,27.1/rA:52FFOOO1NNCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s12;s12;s3s13;s14;s15;s14;s15;s17;s18;s19;s20;s1s21s23;s2s22s24;s3;s4s5s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2353316 0.0577898 0.0488273 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= 23436 NPrTT= 119976 LenC2= 17580 LenP2D= 53435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.75D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 294 294 294 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1347.37357919482 -1347.35389708552 0.019682109300 -1347.63946116167 -0.285564076154 -1347.16682182487 0.472639336801 -1347.73212648327 -0.565304658395 -1347.77628060578 -0.044154122510 -1347.78187154419 -0.005590938414 -1347.78219973071 -0.000328186517 -1347.78221889138 -0.000019160668 -1347.78256337801 -0.000344486636 -1347.78256868438 -0.000005306364 -1347.78256662723 0.000002057152 -1347.78256906171 -0.000002434487 -1347.78256916227 -0.000000100559 -1347.78256916607 -0.000000003794 -1347.78256916626 -0.000000000194 -1347.78256916633 -0.000000000071 -1347.78256917 17 1.341317313536e+03 -8.054803945111e+03 2.913972066396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 3.94D+02 1.05D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 1.13D+02 2.55D+00. 156 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 6.71D-01 7.51D-02. 156 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 4.26D-04 1.58D-03. 101 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 5.38D-08 2.77D-05. 10 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 7.13D-12 3.07D-07. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 2.67D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 738 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.601 8.304 249.771 -10.055 2.299 213.339 386.868 17.001 428.523 -27.681 7.638 469.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8932.300S 2017-05-31T04:33:05.000+02:00 -24.27497 -24.27385 -18.81800 -18.77697 -18.77657 -14.00360 -13.99603 -10.04708 -9.99470 -9.99329 -9.97263 -9.95217 -9.94998 -9.92827 -9.92689 -9.92483 -9.92474 -9.92442 -9.92385 -9.92362 -9.92362 -9.92359 -9.92326 -9.92305 -9.92269 -9.92186 -9.92104 -9.91910 -1.10281 -1.10155 -1.02478 -0.95347 -0.94353 -0.86903 -0.83561 -0.79736 -0.79365 -0.72778 -0.71001 -0.69841 -0.69741 -0.69495 -0.68361 -0.66928 -0.63186 -0.59551 -0.58511 -0.57797 -0.56856 -0.55496 -0.55111 -0.54420 -0.52896 -0.49921 -0.48829 -0.48504 -0.46858 -0.46451 -0.45404 -0.45084 -0.44495 -0.43992 -0.43378 -0.42658 -0.41698 -0.41490 -0.41357 -0.41197 -0.40325 -0.40045 -0.39518 -0.39408 -0.39215 -0.39107 -0.38854 -0.38178 -0.37355 -0.36313 -0.35995 -0.35223 -0.35048 -0.34223 -0.33993 -0.33625 -0.32627 -0.31850 -0.31635 -0.31435 -0.30822 -0.30740 -0.30490 -0.29896 -0.29350 -0.28476 -0.28068 -0.24652 -0.24210 -0.24120 -0.23322 -0.21906 -0.21658 -0.18295 -0.17237 -0.06150 -0.05773 -0.05729 -0.04967 -0.03412 0.02224 0.04076 0.04255 0.04816 0.06798 0.07398 0.07809 0.08535 0.08969 0.09399 0.09512 0.09735 0.10275 0.10463 0.11388 0.11681 0.12529 0.12845 0.13055 0.13306 0.13729 0.13880 0.14185 0.14583 0.14917 0.15081 0.15482 0.15834 0.16266 0.16691 0.17055 0.17191 0.17928 0.18031 0.18174 0.18671 0.18925 0.19395 0.20302 0.20714 0.21297 0.21489 0.21683 0.22658 0.22910 0.24181 0.24486 0.25089 0.25318 0.26278 0.27115 0.27603 0.28105 0.28408 0.29020 0.29069 0.29350 0.29543 0.29789 0.30488 0.30732 0.31992 0.32313 0.32818 0.33227 0.33514 0.34078 0.34260 0.35019 0.35315 0.35497 0.35868 0.36248 0.36458 0.37063 0.37221 0.38105 0.38825 0.38902 0.39167 0.39675 0.40053 0.40314 0.40829 0.41346 0.42196 0.42648 0.43061 0.43878 0.44841 0.45684 0.45814 0.46837 0.47627 0.48356 0.48829 0.49017 0.49331 0.50738 0.51731 0.52164 0.53125 0.54045 0.55381 0.56352 0.57134 0.58039 0.60156 0.60637 0.60723 0.61676 0.62127 0.62615 0.62785 0.63434 0.64944 0.65125 0.67756 0.69913 0.70969 0.72436 0.74140 0.74408 0.75024 0.76688 0.77470 0.78107 0.80871 0.83314 0.84483 0.85338 0.86070 0.86823 0.87661 0.87879 0.88824 0.89115 0.89184 0.89792 0.90614 0.90905 0.90981 0.91722 0.92236 0.93899 0.95333 0.95882 0.96804 0.97266 0.97395 0.97705 0.99104 1.00788 1.01880 1.02690 1.04494 1.04706 1.05756 1.06484 1.07157 1.09132 1.09582 1.10442 1.11563 1.12250 1.13786 1.14658 1.16027 1.16811 1.16919 1.18881 1.19665 1.21863 1.23606 1.24731 1.25454 1.26797 1.31063 1.34189 1.36543 1.38183 1.39146 1.45438 1.49464 1.53184 1.54978 1.56444 1.64222 1.65306 1.75162 1.92953 1.93496 22.27122 22.34710 22.36824 22.48417 22.50159 22.52161 22.53193 22.55624 22.56155 22.56166 22.58495 22.60757 22.61368 22.64321 22.64450 22.67138 22.68103 22.68880 22.69609 22.75250 22.78666 31.53451 31.56018 41.43575 41.50100 41.52781 52.98943 52.99191 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 F F O O O N N C C C 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 -0.206044 -0.207155 -0.255437 -0.428200 -0.196793 -0.141615 -0.084572 -0.376876 -0.365123 -0.385057 -0.393110 -0.326138 -0.349917 0.480444 0.460185 -0.271691 -0.427635 -0.409332 -0.311055 -0.329735 -0.368015 -0.369611 -0.384096 -0.389484 0.316020 0.317235 -0.292007 0.169387 0.195855 0.231551 0.192784 0.230927 0.199448 0.192502 0.187555 0.211559 0.204624 0.223400 0.205239 0.195755 0.208194 0.234636 0.233123 0.250498 0.266581 0.254607 0.253839 0.255392 0.254885 0.229714 0.227660 0.385098 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 22 23 24 25 26 27 28 F F O O O N N C C C C C C C C C C C C C C C C C C C C C -0.206044 -0.207155 -0.255437 -0.043102 -0.196793 -0.141615 -0.084572 0.050530 0.058588 0.006894 0.006003 -0.121514 0.078722 0.480444 0.460185 0.132258 -0.192999 -0.176209 -0.060557 -0.063154 -0.113408 -0.115772 -0.128704 -0.134599 0.316020 0.317235 0.165366 0.169387 0.00000 8.03133170e-01 2.85649051e-01 1.40435006e+00 2.81601028e+02 8.30402863e+00 2.49771157e+02 -1.00549276e+01 2.29870408e+00 2.13339091e+02 -9.9089 -2.7393 -0.0012 -0.0008 -0.0005 2.4804 6.5853 15.5419 17.1464 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 -9.1297 15.4882 16.9650 21.6600 33.5865 45.4833 52.0006 60.5112 65.3435 76.8473 92.7264 98.2622 119.0136 141.0892 151.9033 176.9632 188.7480 217.7258 238.5415 241.9744 273.4045 290.0302 326.3567 329.5661 342.2607 369.0322 379.4458 396.5385 408.1071 411.4751 416.2540 432.3187 444.2628 477.2473 497.4382 499.3682 500.4134 535.2900 553.5882 570.9690 596.8136 618.6129 625.5583 626.1499 645.5516 709.8955 717.2593 765.9284 770.1953 775.4755 808.3541 815.5047 816.5130 820.8731 823.7594 830.1741 848.7650 855.8812 862.2914 865.3423 936.3223 940.7349 948.7061 953.6080 957.5078 983.0240 1000.8250 1002.4083 1004.7242 1007.6236 1022.1533 1032.2612 1053.8629 1077.9935 1081.5829 1096.1962 1097.6116 1103.0126 1111.0050 1123.3167 1140.3542 1147.7744 1151.6880 1155.6481 1162.8992 1180.5415 1186.6869 1194.5329 1197.3052 1198.7892 1206.1146 1219.8722 1251.0546 1256.4988 1271.2723 1272.3525 1285.7451 1292.8402 1302.7071 1308.8210 1314.6113 1320.2449 1341.1835 1353.7427 1368.8367 1377.7807 1386.2654 1386.5916 1394.7530 1405.6657 1408.6134 1410.8324 1448.2817 1453.6048 1459.2463 1464.5079 1472.6240 1476.0235 1486.7876 1486.8193 1492.1258 1601.9240 1603.9159 1608.1365 1611.0248 1702.0922 2827.6685 2854.3750 2863.0434 2874.2537 2882.6867 2901.8123 2925.7008 2936.4172 2969.2871 2992.0269 3032.7168 3038.7564 3052.0135 3063.2406 3067.6454 3127.3660 3129.5888 3143.3320 3150.4977 3171.5150 3172.8989 3174.7175 3175.7995 3524.1274 3.8376 8.6174 6.0240 7.2398 9.4388 5.1814 3.6932 3.2848 4.3933 3.1111 5.2191 6.1145 2.3622 6.7273 5.2579 7.0242 5.5080 3.9822 4.0938 3.3915 4.0474 3.2412 3.2043 6.6367 2.9940 5.7007 5.1945 4.8575 2.5445 2.7883 3.0227 3.2034 4.8660 3.1500 4.1174 3.3080 1.7952 4.5599 3.0947 5.1759 5.3341 4.0724 1.4589 7.1898 2.6237 3.9482 4.2382 4.7503 3.6518 3.9330 1.4748 1.3744 2.0816 1.6995 2.0408 1.7913 1.5686 3.1244 2.1972 3.7543 5.1766 1.4259 1.3961 2.0658 1.3871 1.3245 1.9345 2.7154 2.7607 2.5819 2.9367 3.1401 1.7408 2.0259 2.5740 1.3347 1.8237 3.6130 1.9086 2.2765 3.0778 2.8550 1.3759 1.4623 1.7283 2.0254 1.7783 1.1266 1.3122 2.8160 2.6405 1.4634 1.5598 1.5600 1.3046 1.3622 1.2764 1.3088 1.4465 1.2371 1.4545 1.3583 1.2782 1.4138 1.5042 2.3415 4.5197 1.5707 2.6552 2.7666 2.5219 1.5409 1.0874 1.0805 1.0783 1.0911 1.0928 1.0993 2.4830 1.1123 2.6699 7.5294 7.7066 6.5308 6.5086 9.2242 1.0810 1.0710 1.0700 1.0709 1.0694 1.0695 1.0555 1.0557 1.1018 1.1036 1.0892 1.0894 1.0926 1.0874 1.0889 1.0899 1.0900 1.0891 1.0884 1.0955 1.0957 1.0958 1.0963 1.0642 0.0002 0.0012 0.0010 0.0020 0.0063 0.0063 0.0059 0.0071 0.0111 0.0108 0.0264 0.0348 0.0197 0.0789 0.0715 0.1296 0.1156 0.1112 0.1372 0.1170 0.1783 0.1606 0.2011 0.4247 0.2066 0.4574 0.4407 0.4500 0.2497 0.2781 0.3086 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