Gaussian 09 GINC-KIMIK2020 CBGUSER 000272061 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:14,15,10,11,25,26,24,20,23,21,22,18,8,7,6,5,13,17,9,12,19,16,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:54O1O1NNCCCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s5;s5;s9;s9;s6;s6;s1s3s12;;s13s17;s2s4s17;s13;s9;s12;s17;s20s23;s21;s22s25;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s3;s14;s14;s14;s15;s15;s15;s4;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31368.inp" -scrdir="/scratch/" chk=000272061.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000272061 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R55 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 18 20 20 21 21 22 22 23 23 24 25 25 26 16 19 7 16 39 8 19 46 7 10 11 27 8 14 15 28 29 30 31 32 12 13 21 33 34 35 36 37 38 16 22 18 20 40 41 42 43 44 45 18 19 23 47 24 48 25 49 26 50 24 51 52 26 53 54 1.221 1.2196 1.4802 1.3926 1.0135 1.4806 1.3987 1.0145 1.5488 1.5303 1.5322 1.1217 1.5488 1.5324 1.5303 1.1215 1.1187 1.1123 1.1123 1.1187 1.4046 1.4806 1.4068 1.0949 1.0981 1.0951 1.0946 1.0949 1.0967 1.5024 1.4017 1.4034 1.4045 1.0947 1.0948 1.0966 1.0947 1.0983 1.0954 1.3986 1.5011 1.4008 1.0902 1.3971 1.0964 1.3951 1.0907 1.3956 1.0904 1.3976 1.0909 1.09 1.4 1.0901 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 16 8 8 19 7 7 7 10 10 11 8 8 8 14 14 15 3 3 3 5 5 29 4 4 4 6 6 31 12 12 13 5 5 5 33 33 34 5 5 5 36 36 37 9 9 16 9 9 18 6 6 6 40 40 41 6 6 6 43 43 44 1 1 3 18 18 19 13 13 17 2 2 4 13 13 24 9 9 25 12 12 26 17 17 24 20 20 23 21 21 26 22 22 25 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 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 16 39 39 19 46 46 10 11 27 11 27 27 14 15 28 15 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 21 21 33 34 35 34 35 35 36 37 38 37 38 38 16 22 22 18 20 20 40 41 42 41 42 42 43 44 45 44 45 45 3 12 12 19 23 23 17 47 47 4 17 17 24 48 48 25 49 49 26 50 50 24 51 51 23 52 52 26 53 53 25 54 54 120.9728 116.5272 121.2663 120.4403 116.0223 120.6704 111.2986 111.68 106.3119 111.1874 108.1179 108.0028 111.6529 111.292 106.3452 111.1661 108.0114 108.1358 113.4192 108.678 108.2846 109.4072 110.052 106.7745 113.7005 108.0288 108.6384 110.0661 109.3618 106.8042 122.0526 118.9901 118.957 111.409 111.3414 111.946 107.6463 107.4662 106.7822 112.1024 111.7283 110.8538 107.8293 106.7635 107.3029 121.2822 120.4087 118.2808 119.7239 120.4479 119.8143 112.0604 111.7102 110.8372 107.8516 106.7689 107.3578 111.4362 111.3125 111.9612 107.7041 107.4342 106.742 122.0243 123.8355 114.1237 120.668 120.6024 118.7065 119.6469 120.1411 120.2107 121.6945 123.9024 114.3657 120.0679 119.7815 120.146 120.4593 119.5027 120.0332 120.111 119.8487 120.0371 119.5497 119.9833 120.4647 120.3045 119.7271 119.9683 120.2169 119.8735 119.9091 119.8135 120.0979 120.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 39 39 39 7 7 39 39 19 19 19 46 46 46 8 8 46 46 10 10 10 11 11 11 27 27 27 7 7 7 11 11 11 27 27 27 7 7 7 10 10 10 27 27 27 14 14 14 15 15 15 28 28 28 8 8 8 15 15 15 28 28 28 8 8 8 14 14 14 28 28 28 13 13 21 21 12 12 21 21 12 12 13 13 9 9 22 22 9 9 16 16 9 9 20 20 9 9 18 18 19 19 23 23 18 18 23 23 18 18 19 19 13 13 48 48 9 9 49 49 12 12 50 50 17 17 51 51 21 21 53 53 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 7 7 7 7 7 7 16 16 16 16 8 8 8 8 8 8 19 19 19 19 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 21 21 21 21 16 16 16 16 22 22 22 22 18 18 18 18 20 20 20 20 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 5 29 30 5 29 30 1 12 1 12 6 31 32 6 31 32 2 17 2 17 3 29 30 3 29 30 3 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 31 32 4 31 32 4 31 32 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 22 16 22 18 20 18 20 25 49 25 49 1 3 1 3 26 50 26 50 17 47 17 47 24 48 24 48 13 47 13 47 2 4 2 4 24 51 24 51 23 52 23 52 26 53 26 53 25 54 25 54 20 52 20 52 22 54 22 54 -107.188 14.7273 130.3568 60.2779 -177.8068 -62.1773 -7.0909 174.3301 -173.9606 7.4604 -103.1841 134.3408 18.8329 57.7768 -64.6983 179.7938 -8.6472 173.4933 -168.7205 13.4199 60.3935 -61.1144 -178.136 -64.5263 173.9658 56.9443 177.9006 56.3927 -60.6289 171.3633 51.1799 -68.2685 -63.4413 176.3753 56.9268 54.9565 -65.2269 175.3247 67.9482 -53.2223 -172.8544 -57.0335 -178.2039 62.164 -175.5006 63.3289 -56.3031 -65.1297 56.2157 173.2548 59.7368 -178.9178 -61.8788 177.2815 -61.3731 55.666 67.7254 -53.431 -173.1093 -57.2111 -178.3676 61.9542 -175.693 63.1505 -56.5277 170.189 49.9333 -69.4545 -64.672 175.0723 55.6845 53.7349 -66.5208 174.0915 -1.5363 -179.57 178.2894 0.2558 -123.6906 57.6677 56.4836 -122.1581 -0.2273 -179.4297 179.6039 0.4015 -78.8407 99.7089 99.2336 -82.2169 -0.1609 179.1791 -178.2527 1.0873 -178.3503 1.2295 0.3001 179.8799 177.7264 -3.0467 -0.914 178.3128 179.0348 -0.5447 0.8043 -178.7752 -120.432 57.3737 57.8315 -124.3628 -1.2898 178.1603 -179.5545 -0.1044 0.4277 -179.4381 -178.7963 1.3379 0.1034 -179.63 179.3016 -0.4318 0.0334 179.687 -179.3053 0.3482 0.6688 -179.4657 -178.7786 1.0869 -0.0048 -179.6584 179.7285 0.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 18553 LenP2D= 55768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.42D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00147 0.00197 0.00238 0.00296 0.00344 0.00371 0.00377 0.00458 0.00587 0.00870 0.00962 0.01027 0.01582 0.01699 0.01760 0.01769 0.01862 0.01965 0.02022 0.02068 0.02083 0.02099 0.02101 0.02114 0.02119 0.02129 0.02133 0.02140 0.02181 0.02201 0.02404 0.02721 0.03412 0.03440 0.04081 0.04468 0.04750 0.04784 0.04896 0.04974 0.05126 0.05285 0.05293 0.05393 0.05436 0.05469 0.05490 0.05543 0.05561 0.05572 0.05587 0.05667 0.09549 0.09658 0.12904 0.12972 0.14367 0.15398 0.15659 0.15766 0.15928 0.15934 0.15955 0.15979 0.15993 0.15996 0.15999 0.16001 0.16005 0.16010 0.16012 0.16031 0.16039 0.16059 0.16086 0.16152 0.16215 0.16388 0.16947 0.17100 0.17261 0.17400 0.21750 0.21947 0.21981 0.22025 0.22115 0.22557 0.22780 0.23385 0.23589 0.24010 0.24366 0.24614 0.24862 0.25380 0.26263 0.26969 0.28120 0.28272 0.29291 0.29406 0.29415 0.29672 0.30781 0.31265 0.31420 0.31478 0.31871 0.32009 0.32375 0.32535 0.33804 0.33897 0.33910 0.34064 0.34067 0.34106 0.34185 0.34198 0.34240 0.34262 0.34269 0.34276 0.34311 0.34411 0.34504 0.34538 0.34709 0.34728 0.34763 0.34806 0.34833 0.34968 0.35123 0.36234 0.37952 0.41531 0.41659 0.42261 0.43297 0.44844 0.45227 0.45327 0.45371 0.45724 0.45801 0.45862 0.46220 0.46865 0.47749 0.48889 0.51439 0.81712 0.94862 RFO step: Lambda=-4.26458577D-09. 1 2 3 0.00248807 0.00000130 0.00000000 0.00000062 0.00000012 0.00000012 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 R55 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 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 2.40672 2.40510 2.78258 2.61475 1.92964 2.78315 2.62061 1.92760 2.93792 2.92017 2.92485 2.09920 2.93800 2.92543 2.92042 2.09896 2.08629 2.09538 2.09497 2.08579 2.70411 2.83097 2.68872 2.08950 2.08759 2.08975 2.09258 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1.10493 -0.97375 -3.05164 -1.08144 3.12306 1.04517 -3.12673 1.07777 -1.00012 3.09967 0.99121 -1.09237 -0.99331 -3.10177 1.09784 1.07892 -1.02954 -3.11312 1.16612 -0.94348 -3.04104 -1.01972 -3.12932 1.05631 -3.09711 1.07648 -1.02108 -1.09182 1.03887 3.11352 1.09917 -3.05332 -0.97867 -3.13441 -1.00372 1.07093 1.17447 -0.93918 -3.03522 -1.01834 -3.13199 1.05515 -3.09170 1.07783 -1.01822 3.08954 0.98196 -1.10330 -0.99758 -3.10516 1.09276 1.07075 -1.03683 -3.12209 0.12258 -3.03704 -3.07728 0.04629 -2.35221 0.84533 0.84753 -2.23812 -0.01510 -3.10528 3.07155 -0.01863 -2.51648 0.68966 0.64238 -2.43466 -0.04380 3.09896 3.08166 -0.05876 -3.09490 0.02528 -0.00792 3.11226 3.08095 -0.03640 -0.00572 -3.12308 3.13996 0.02045 0.01958 -3.09993 -2.84415 0.30537 0.27666 -2.85701 -0.01767 3.11152 -3.13951 -0.01032 0.00751 -3.12282 3.12468 -0.00566 -0.01996 -3.13253 3.06975 -0.04282 0.00844 -3.13413 -3.13436 0.00625 0.00437 3.13467 -3.12433 0.00597 0.02340 -3.11721 3.13582 -0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.012001 0.002488 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.519019e-08 Optimization completed on the basis of negligible forces. -- 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 R55 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 18 20 20 21 21 22 22 23 23 24 25 25 26 16 19 7 16 39 8 19 46 7 10 11 27 8 14 15 28 29 30 31 32 12 13 21 33 34 35 36 37 38 16 22 18 20 40 41 42 43 44 45 18 19 23 47 24 48 25 49 26 50 24 51 52 26 53 54 1.2736 1.2727 1.4725 1.3837 1.0211 1.4728 1.3868 1.02 1.5547 1.5453 1.5478 1.1108 1.5547 1.5481 1.5454 1.1107 1.104 1.1088 1.1086 1.1038 1.431 1.4981 1.4228 1.1057 1.1047 1.1058 1.1073 1.1069 1.1052 1.5185 1.4189 1.4196 1.4224 1.1078 1.1069 1.1051 1.1057 1.1045 1.106 1.4186 1.5129 1.4171 1.0974 1.4108 1.0954 1.4097 1.0959 1.4087 1.0946 1.4107 1.0947 1.0952 1.414 1.0955 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 16 8 8 19 7 7 7 10 10 11 8 8 8 14 14 15 3 3 3 5 5 29 4 4 4 6 6 31 12 12 13 5 5 5 33 33 34 5 5 5 36 36 37 9 9 16 9 9 18 6 6 6 40 40 41 6 6 6 43 43 44 1 1 3 18 18 19 13 13 17 2 2 4 13 13 24 9 9 25 12 12 26 17 17 24 20 20 23 21 21 26 22 22 25 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 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 16 39 39 19 46 46 10 11 27 11 27 27 14 15 28 15 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 21 21 33 34 35 34 35 35 36 37 38 37 38 38 16 22 22 18 20 20 40 41 42 41 42 42 43 44 45 44 45 45 3 12 12 19 23 23 17 47 47 4 17 17 24 48 48 25 49 49 26 50 50 24 51 51 23 52 52 26 53 53 25 54 54 122.8282 118.2974 118.6865 122.4879 117.98 119.44 111.3268 111.7734 105.5992 111.3825 108.4875 107.9949 111.899 111.5669 105.4591 111.373 107.8789 108.3582 113.6624 106.4058 108.7409 109.879 109.5262 108.471 113.9752 108.8251 106.1602 109.4037 109.9685 108.3318 123.6573 118.2436 118.0183 110.9514 111.2464 110.5276 108.4338 108.025 107.526 110.925 111.6272 110.8171 108.2921 107.1979 107.8105 125.6601 119.5741 114.7587 120.4267 120.9573 118.5402 111.1676 111.6747 110.774 108.3185 106.9769 107.7398 110.8648 111.2633 110.7453 108.4283 107.9194 107.4831 122.3949 120.975 116.5219 123.8932 119.1437 116.9525 121.2891 117.7807 120.9187 122.1128 121.1722 116.7135 120.4771 119.3677 120.1405 121.6605 118.6731 119.6014 121.3087 117.6722 121.0191 120.1381 118.0099 121.848 120.4021 119.6579 119.9369 119.7328 119.857 120.3891 119.4175 120.1431 120.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 39 39 39 7 7 39 39 19 19 19 46 46 46 8 8 46 46 10 10 10 11 11 11 27 27 27 7 7 7 11 11 11 27 27 27 7 7 7 10 10 10 27 27 27 14 14 14 15 15 15 28 28 28 8 8 8 15 15 15 28 28 28 8 8 8 14 14 14 28 28 28 13 13 21 21 12 12 21 21 12 12 13 13 9 9 22 22 9 9 16 16 9 9 20 20 9 9 18 18 19 19 23 23 18 18 23 23 18 18 19 19 13 13 48 48 9 9 49 49 12 12 50 50 17 17 51 51 21 21 53 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 7 7 7 7 7 7 16 16 16 16 8 8 8 8 8 8 19 19 19 19 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 21 21 21 21 16 16 16 16 22 22 22 22 18 18 18 18 20 20 20 20 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 5 29 30 5 29 30 1 12 1 12 6 31 32 6 31 32 2 17 2 17 3 29 30 3 29 30 3 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 4 31 32 4 31 32 4 31 32 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 22 16 22 18 20 18 20 25 49 25 49 1 3 1 3 26 50 26 50 17 47 17 47 24 48 24 48 13 47 13 47 2 4 2 4 24 51 24 51 23 52 23 52 26 53 26 53 25 54 25 54 20 52 20 52 22 54 22 -111.9081 9.1574 125.8148 73.1434 -165.7911 -49.1338 4.0611 -179.6898 178.9909 -4.7599 -109.6365 127.9687 11.5611 66.8506 -55.5442 -171.9519 1.4036 -179.0423 -175.034 4.52 63.3031 -55.7973 -174.8547 -61.9654 178.9341 59.8768 -179.153 61.7465 -57.3108 177.5917 56.784 -62.5953 -56.922 -177.7297 62.891 61.8114 -58.9963 -178.3755 66.7965 -54.0719 -174.2544 -58.4413 -179.3097 60.5079 -177.469 61.6626 -58.5199 -62.5474 59.5294 178.396 62.99 -174.9331 -56.0666 -179.5783 -57.5014 61.3651 67.2817 -53.8215 -173.9169 -58.3623 -179.4655 60.4391 -177.1537 61.7431 -58.3523 176.9955 56.2422 -63.2377 -57.1765 -177.9298 62.5903 61.3278 -59.4255 -178.9053 7.02 -174.0109 -176.3183 2.6508 -134.806 48.4045 48.5253 -128.2643 -0.8636 -177.9174 175.989 -1.0648 -144.1494 39.5444 36.838 -139.4682 -2.51 177.5568 176.5676 -3.3656 -177.3176 1.4559 -0.4514 178.322 176.5233 -2.0858 -0.3255 -178.9347 179.89 1.1549 1.1168 -177.6183 -162.9635 17.4779 15.8344 -163.7241 -1.0088 178.2771 -179.8664 -0.5805 0.4262 -178.9264 179.0245 -0.3281 -1.1443 -179.4808 175.8828 -2.4538 0.485 -179.5716 -179.584 0.3593 0.2514 179.6022 -179.0064 0.3444 1.3401 -178.6031 179.6677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:14,15,10,11,25,26,24,20,23,21,22,18,8,7,6,5,13,17,9,12,19,16,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:54O1O1NNCCCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s5;s5;s9;s9;s6;s6;s1s3s12;;s13s17;s2s4s17;s13;s9;s12;s17;s20s23;s21;s22s25;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s3;s14;s14;s14;s15;s15;s15;s4;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2515437 0.1081282 0.0905923 -9.99276 -9.93040 -9.92508 -9.92208 -9.91970 -9.91447 -9.91409 -9.91281 -9.91155 -9.91128 -9.91086 -9.90896 -9.90747 -9.90682 -9.90472 -9.90221 -9.89878 -9.88939 -9.88566 -9.88013 -9.87449 -0.97315 -0.96569 -0.84448 -0.83709 -0.80497 -0.78382 -0.73280 -0.72828 -0.71714 -0.69902 -0.68952 -0.66451 -0.63156 -0.62578 -0.62380 -0.61891 -0.57937 -0.57301 -0.56444 -0.53946 -0.53571 -0.52141 -0.51429 -0.50864 -0.49349 -0.46925 -0.43961 -0.43778 -0.43270 -0.42827 -0.42137 -0.41331 -0.41040 -0.40762 -0.40012 -0.39102 -0.38736 -0.38491 -0.38240 -0.38093 -0.37631 -0.36092 -0.35586 -0.35244 -0.34797 -0.34155 -0.33890 -0.33635 -0.32864 -0.32567 -0.32331 -0.32102 -0.31765 -0.30846 -0.30388 -0.29813 -0.29552 -0.29486 -0.29358 -0.29030 -0.28848 -0.24713 -0.24010 -0.23186 -0.22171 -0.21677 -0.21111 -0.20565 -0.19723 -0.05720 -0.04940 -0.04291 -0.02786 -0.01442 0.00190 0.04986 0.05696 0.08011 0.08581 0.09147 0.09416 0.09704 0.10072 0.10795 0.11544 0.11571 0.11911 0.12668 0.12988 0.13085 0.13106 0.13670 0.13703 0.13982 0.14241 0.14455 0.14948 0.15474 0.15863 0.16210 0.16912 0.16955 0.17583 0.17768 0.18125 0.18370 0.18711 0.19020 0.19497 0.19570 0.20157 0.20484 0.20787 0.21145 0.21260 0.22177 0.22903 0.23194 0.23906 0.24137 0.24898 0.25931 0.26101 0.26779 0.26993 0.27150 0.27805 0.28144 0.28769 0.28978 0.29829 0.30053 0.30264 0.31186 0.31739 0.32143 0.32573 0.32676 0.33002 0.33370 0.33614 0.33950 0.34322 0.34630 0.35043 0.35338 0.35986 0.36329 0.36624 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1.06321 -1.22912 -1.14453 -1.49927 -0.01992 0.18607 -0.02977 0.08914 0.00529 -0.01353 -0.05134 -0.03275 -0.06634 -0.09096 0.03759 -0.00090 0.00864 -0.02409 -0.05275 0.01389 0.03110 0.00042 -0.02168 0.00908 0.07376 0.05671 -0.00922 -0.02685 -0.01404 -0.03025 -0.00165 0.01100 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 53 H 1S 2S 54 H 1S 2S 1 0.4459 5.5011 2.9625 6.2640 -151.3677 -156.0632 -151.5134 -10.0690 7.9068 -0.0149 1.6138 -3.0818 1.4680 -10.0690 7.9068 -0.0149 31.8917 -4.5351 -26.3927 91.3637 35.4034 50.4115 -0.5780 -51.7211 -15.8705 -15.5755 -9974.7128 -4889.9346 -1759.9225 -1235.8772 390.1602 -1141.3479 225.0519 364.7029 319.7772 -2678.3129 -1955.1622 -1066.6601 91.4228 128.4659 -384.8985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:14,15,10,11,25,26,24,20,23,21,22,18,8,7,6,5,13,17,9,12,19,16,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:54O1O1NNCCCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s5;s5;s9;s9;s6;s6;s1s3s12;;s13s17;s2s4s17;s13;s9;s12;s17;s20s23;s21;s22s25;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s3;s14;s14;s14;s15;s15;s15;s4;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2397743 0.1144042 0.0999154 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= 297 297 297 298 298 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 18925 LenP2D= 56914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.57D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 301 301 302 302 303 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1113.06153365103 -1113.01240264991 0.049131001123 -1113.39823987651 -0.385837226595 -1113.42020769357 -0.021967817060 -1113.63268065917 -0.212472965604 -1113.64099298749 -0.008312328324 -1113.64221434605 -0.001221358556 -1113.64247673200 -0.000262385949 -1113.64250661604 -0.000029884039 -1113.64233972621 0.000166889833 -1113.64234547176 -0.000005745555 -1113.64234189472 0.000003577036 -1113.64234891606 -0.000007021334 -1113.64234924130 -0.000000325242 -1113.64234924827 -0.000000006972 -1113.64234924861 -0.000000000336 -1113.64234924872 -0.000000000116 -1113.64234924872 0.000000000008 -1113.64234925 18 1.109003849285e+03 -7.102183197206e+03 2.624445777070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. 1.75436286e-01 2.16430936e+00 1.16553161e+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 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 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 0.015713948 -0.012167664 -0.065679543 -0.038061016 -0.058220344 -0.008960892 0.003935752 0.008360234 -0.013524887 -0.013704716 -0.003643600 0.000697910 -0.004441928 0.003741846 -0.006251601 -0.005120703 -0.002499479 0.006015307 -0.007411432 -0.002048294 -0.007272391 -0.000355341 -0.007361204 0.009663493 -0.006786083 -0.006816546 -0.001761864 0.003397776 -0.001060979 -0.005736963 -0.000377007 0.005042202 0.000168181 0.002637594 0.006942006 -0.004447857 0.007601060 0.002915114 0.003968342 -0.003520401 0.003226839 0.001218084 -0.003238429 -0.005417961 -0.002845579 -0.017437419 0.016843223 0.057739322 -0.011595211 -0.000089945 0.004764922 -0.000272705 0.000558529 0.003739722 0.032573376 0.053012786 0.012545976 0.009800428 0.001504511 -0.008543706 -0.004628098 -0.003903196 0.002762653 0.004197719 0.006490318 -0.000847782 -0.005769744 -0.003522059 -0.006961863 -0.001002637 -0.001405107 -0.009959519 0.003951969 -0.006925274 0.009296515 0.009453383 0.000241597 0.006416203 0.000461027 -0.005110287 0.004248052 0.006282900 -0.000152263 -0.002061903 0.000532292 -0.001354804 0.010765913 0.002253295 0.000578507 0.000256300 -0.001342599 0.000607871 -0.001969775 0.007416913 0.007291603 -0.002938395 0.003617010 0.006054834 0.000808797 0.000072446 -0.001904538 -0.004408116 0.000992572 -0.004300190 0.006163100 0.003009309 -0.005866068 0.005459148 -0.007575306 0.001846626 0.000867932 0.003399125 0.004550704 0.000603708 -0.000898435 -0.004312517 0.007566640 0.006892321 0.000404743 -0.005000583 0.001118360 0.002055787 0.007586922 -0.003946955 0.003536781 -0.002584336 -0.005185566 0.004586216 -0.002487816 -0.001267318 -0.004341617 0.000397957 0.006596641 0.001945479 -0.002694508 0.007517263 0.002727923 -0.001558806 0.000065981 0.000629287 0.003729275 -0.001692265 -0.001183416 0.001378607 -0.002156095 -0.002255710 -0.000231333 0.001967438 0.003188140 -0.000943807 -0.003007182 -0.000687454 -0.000573528 0.000261079 -0.000287159 -0.003547660 0.001139524 -0.002571953 0.002597772 0.003936089 0.000525925 0.002368262 0.065679543 0.011371595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1113.66395701221 -1113.66392696222 0.000030049992 -1113.66407102929 -0.000144067065 -1113.66407557140 -0.000004542113 -1113.66407213982 0.000003431583 -1113.66407811095 -0.000005971136 -1113.66407855862 -0.000000447662 -1113.66407856526 -0.000000006639 -1113.66407856591 -0.000000000652 -1113.66407856602 -0.000000000112 -1113.66407856601 0.000000000007 -1113.66407857 11 1.107897262873e+03 -7.114081372495e+03 2.630741719779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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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0.129902 0.131422 0.133161 0.138488 0.142150 0.144341 0.148453 0.151972 0.152472 0.159523 0.160624 0.165838 0.168410 0.175984 0.179272 0.179671 0.183271 0.185901 0.188443 0.191793 0.194022 0.198313 0.203066 0.207852 0.212255 0.213333 0.218434 0.222705 0.236253 0.239346 0.245798 0.246611 0.255778 0.262313 0.264144 0.264455 0.272470 0.276767 0.281548 0.284222 0.286627 0.290561 0.295837 0.301780 0.307327 0.309538 0.317398 0.324145 0.327414 0.329197 0.332873 0.334501 0.336929 0.340351 0.343786 0.344891 0.351259 0.357744 0.359127 0.365690 0.368825 0.372941 0.377554 0.382482 0.389949 0.391046 0.392616 0.398285 0.406296 0.407399 0.411536 0.417822 0.421451 0.428225 0.433669 0.441183 0.446051 0.453043 0.455101 0.457907 0.465147 0.467426 0.470674 0.474837 0.482537 0.485373 0.495225 0.500436 0.507135 0.523725 0.530209 0.547947 0.553396 0.568465 0.576384 0.586471 0.588914 0.611082 0.619820 0.623546 0.624865 0.630352 0.640582 0.648451 0.668012 0.687216 0.693471 0.702210 0.718776 0.730216 0.734717 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15.954127 15.955552 15.954107 15.959983 15.959957 15.957288 15.957270 15.957152 15.957149 2.434520 2.433117 2.094525 2.089613 1.502395 1.510594 1.452950 1.433558 1.561633 1.596435 1.632024 1.675332 1.526747 1.531309 1.345321 1.344670 1.564678 1.525012 1.554227 1.490379 1.559668 1.529574 1.326486 1.398449 1.212495 1.338198 1.312138 1.324211 1.257909 1.217459 1.155584 1.316794 1.222255 1.288210 1.308205 1.272511 1.104091 1.227890 1.114671 1.228700 1.172440 1.197801 1.363220 1.849175 1.806165 1.202419 1.122986 1.108997 1.421100 1.480473 1.172153 1.136676 1.263223 1.484134 1.508385 1.355394 1.386766 1.252804 1.199154 1.276018 1.179021 1.189086 1.287004 1.287207 1.396794 1.961593 1.935857 2.257257 2.326134 1.573375 1.600639 1.491713 1.503183 1.964570 1.907024 1.302614 1.265912 1.739542 1.131448 1.389250 1.117452 1.359077 1.377892 1.168126 1.117367 1.165533 1.173791 1.188863 1.200453 1.172939 1.231226 1.246869 1.256287 1.301786 1.243546 1.217712 1.245657 1.215795 1.109823 1.214090 1.098870 1.102356 1.253295 1.337291 1.223719 1.356074 1.156327 1.269305 1.166923 1.273493 1.427410 1.533414 1.384330 1.349025 1.189490 1.379590 1.092815 1.548273 1.494673 1.544129 1.317147 1.425549 1.491788 1.363681 1.520961 1.683532 1.501709 1.454799 1.482894 1.506932 1.421918 1.351853 1.427849 1.723333 1.624734 1.859671 1.625235 1.451040 1.630033 1.557809 1.576905 1.744942 1.782482 1.672376 1.468056 1.932257 1.766154 1.656889 1.832343 1.720360 1.660922 1.976563 1.943548 1.903696 1.780917 2.284678 1.854698 1.742432 1.941269 1.871280 2.088007 1.930817 2.098250 2.229362 2.206097 2.155062 2.204015 2.047993 2.111295 2.175936 1.993355 2.284190 2.219385 2.449015 2.304511 1.817523 2.242077 1.817107 1.849300 2.095341 2.156820 2.281876 2.153645 2.174389 1.938860 2.130832 2.155684 3.197478 2.683993 2.720701 2.449320 2.024840 2.094619 2.171833 2.187827 2.144615 2.171111 2.503862 2.201754 2.419866 2.562683 2.462383 2.388071 2.581985 2.564626 2.747776 2.564862 2.620125 2.774646 2.821121 2.863709 2.825277 2.846022 2.705883 2.792984 2.920050 2.964193 3.006343 2.889199 3.090785 2.934533 2.914016 2.967618 3.016793 2.883039 2.871640 2.929832 2.891360 2.900072 2.709757 2.636517 2.787889 2.893118 2.702749 2.729362 2.757452 2.645613 2.653355 2.630164 2.668436 2.741338 2.722712 2.727842 2.720845 2.727115 2.792691 2.885268 2.830330 2.762282 2.868936 2.972559 2.648806 2.673551 2.760995 2.708290 2.751878 2.812295 2.850821 3.118091 3.366617 3.602094 3.276029 5.165628 5.184142 57.411603 57.407608 57.413773 57.413608 57.411173 57.409536 57.403452 57.403940 57.400900 57.398323 57.398261 57.402722 57.397964 57.399640 57.373475 57.375041 57.394830 57.394543 57.399116 57.396239 57.387022 57.378609 80.073472 80.073690 105.843512 105.843019 1.107897262873D+03 PT29276.600S 2018-03-15T04:36:46.000+01:00 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 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|53 H 1S|2S|54 H 1S|2S 1.13243 0.85923 0.96841 0.85292 1.07440 1.26429 1.07627 0.37863 0.42490 0.20057 1.13243 0.85925 0.96940 0.84367 1.17672 1.10749 1.13042 0.33253 0.26769 0.39993 1.15920 0.83110 0.82767 0.71169 1.13789 0.98559 0.97782 0.42402 0.15572 0.15346 1.15921 0.83113 0.82710 0.71423 1.00858 0.98856 1.10187 0.24335 0.15566 0.34680 1.17435 0.81420 0.72749 0.53057 0.86239 0.87017 0.87639 0.01710 0.07494 0.07070 1.17435 0.81420 0.72764 0.52930 0.88242 0.85289 0.87347 0.11220 0.01006 0.04218 1.17433 0.81424 0.72854 0.64868 0.91398 0.82102 0.89112 0.17412 0.06844 0.17649 1.17434 0.81425 0.72870 0.64511 0.78246 0.95472 0.88767 0.07039 0.18472 0.16464 1.17431 0.81372 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0.84543 0.13159 0.20775 0.14298 1.17435 0.81396 0.75268 0.53821 0.88480 0.89380 0.85167 0.12484 0.21679 0.13323 1.17436 0.81397 0.75225 0.56726 0.94213 0.76243 0.92068 0.16317 0.22672 0.08228 1.17438 0.81408 0.75503 0.51718 0.91805 0.75945 0.94688 -0.05149 0.23631 0.16599 1.17439 0.81411 0.75555 0.52034 0.88135 0.88280 0.85703 0.04471 0.11753 0.19396 1.17438 0.81412 0.75508 0.51777 0.89740 0.87284 0.85332 0.16913 0.03830 0.14505 0.51100 0.28957 0.51117 0.29122 0.50246 0.24317 0.51357 0.27335 0.51371 0.27448 0.50258 0.24318 0.51515 0.26694 0.51252 0.25130 0.51548 0.27905 0.51612 0.28164 0.51583 0.26511 0.51366 0.25782 0.49912 0.19174 0.51626 0.28192 0.51594 0.26562 0.51382 0.25857 0.51549 0.26843 0.51228 0.24954 0.51459 0.27537 0.49976 0.19605 0.51731 0.20474 0.50962 0.19928 0.51726 0.21915 0.51813 0.23329 0.51594 0.22516 0.51831 0.24436 0.51831 0.24595 0.51877 0.24528 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 53 54 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 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 -0.232037 -0.219524 -0.364161 -0.376490 -0.018282 -0.018707 -0.410973 -0.406989 0.192901 -0.697409 -0.719359 0.122828 0.341980 -0.719579 -0.699815 0.106315 0.296726 -0.593617 0.088145 -0.389232 -0.392720 -0.384332 -0.405255 -0.235863 -0.241762 -0.237387 0.199437 0.197616 0.254375 0.213078 0.211814 0.254236 0.217902 0.236180 0.205476 0.202243 0.219057 0.228526 0.309144 0.201821 0.218446 0.227611 0.216078 0.238187 0.210040 0.304184 0.277949 0.291105 0.263594 0.248578 0.258900 0.237330 0.235744 0.235947 0.00000 -10.00064 -9.93644 -9.93630 -9.93248 -9.93244 -9.92953 -9.92893 -9.92820 -9.92243 -9.92036 -9.92034 -9.91925 -9.91733 -9.91730 -9.91501 -9.91207 -9.90796 -9.89321 -9.88828 -9.88091 -9.87729 -0.94532 -0.94131 -0.84648 -0.84185 -0.80617 -0.78520 -0.73115 -0.72641 -0.71934 -0.70008 -0.69526 -0.66906 -0.63562 -0.63143 -0.61869 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0.29584 0.30178 0.30733 0.30954 0.31740 0.32414 0.32741 0.32920 0.33287 0.33450 0.33693 0.34035 0.34379 0.34489 0.35126 0.35774 0.35913 0.36569 0.36883 0.37294 0.37755 0.38248 0.38995 0.39105 0.39262 0.39829 0.40630 0.40740 0.41154 0.41782 0.42145 0.42822 0.43367 0.44118 0.44605 0.45304 0.45510 0.45791 0.46515 0.46743 0.47067 0.47484 0.48254 0.48537 0.49522 0.50044 0.50714 0.52372 0.53021 0.54795 0.55340 0.56847 0.57638 0.58647 0.58891 0.61108 0.61982 0.62355 0.62487 0.63035 0.64058 0.64845 0.66801 0.68722 0.69347 0.70221 0.71878 0.73022 0.73472 0.77770 0.78906 0.80331 0.82123 0.82598 0.83334 0.84150 0.86276 0.88355 0.88736 0.90437 0.91084 0.92133 0.92578 0.93988 0.94930 0.95336 0.96058 0.96438 0.97618 0.97850 0.98414 0.99189 1.00331 1.01550 1.02046 1.03444 1.04121 1.05124 1.05473 1.05956 1.07291 1.08693 1.10836 1.11823 1.12562 1.12950 1.13196 1.14185 1.14899 1.15280 1.16225 1.17392 1.18377 1.19793 1.20829 1.21191 1.22538 1.23840 1.24468 1.26507 1.27055 1.29550 1.30160 1.33900 1.36194 1.38006 1.46301 1.48053 1.48728 1.50403 1.72905 1.74342 22.26828 22.42684 22.48634 22.49008 22.50810 22.52564 22.56668 22.58135 22.60080 22.60696 22.61277 22.61957 22.62672 22.63719 22.65537 22.65980 22.66461 22.68444 22.70191 22.71662 22.77530 22.78069 31.50198 31.50573 41.57531 41.58245 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 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0.10077 0.12718 0.51541 0.28534 0.51526 0.28388 0.50795 0.23705 0.51418 0.26730 0.51471 0.26885 0.50753 0.23553 0.51117 0.28134 0.51029 0.26359 0.50978 0.27387 0.51073 0.28536 0.51119 0.27496 0.51059 0.26637 0.49500 0.17826 0.51090 0.28914 0.51121 0.27610 0.51037 0.26320 0.51104 0.28066 0.51007 0.26067 0.51004 0.27727 0.49915 0.19550 0.51735 0.25231 0.51421 0.22196 0.51606 0.23205 0.51088 0.21251 0.50874 0.20902 0.51500 0.24753 0.51548 0.25161 0.51519 0.24862 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 53 54 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 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 -0.268160 -0.280803 -0.365306 -0.395942 -0.021124 -0.024507 -0.398129 -0.396269 0.243490 -0.684716 -0.712800 0.113379 0.267684 -0.710481 -0.682785 0.066157 0.298340 -0.544694 0.134994 -0.357614 -0.394287 -0.370161 -0.384404 -0.224620 -0.240610 -0.237282 0.199253 0.200863 0.254999 0.218518 0.216439 0.256940 0.207487 0.226117 0.216342 0.203919 0.213848 0.223039 0.326741 0.199960 0.212684 0.226424 0.208295 0.229261 0.212688 0.305351 0.230337 0.263837 0.251890 0.276607 0.282240 0.237463 0.232912 0.236196 0.00000 -7.10778430e-01 7.31260783e-01 1.40003768e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8066 1.8587 3.5585 4.4025 -176.2270 -156.5367 -144.1363 -12.5073 -3.2314 -7.4598 -17.2603 2.4300 14.8304 -12.5073 -3.2314 -7.4598 -79.5172 -77.3133 -14.5860 22.1640 -22.5348 113.6244 13.8861 -59.3015 0.9154 8.0173 -9930.1255 -3952.9804 -2259.8294 -744.3453 275.3246 -488.5762 237.2464 270.7159 275.9935 -2392.7995 -1925.6198 -1013.9968 43.6176 36.0023 -204.0081 0 -1113.6640786 7.924E-9 2.865E-6 -12.8326427,1.8066094,11.0260333,-9.2988514,-2.4024813,-5.546174 C01 [X(C22H28N2O2)] -0.7107784 0.7312608 1.4000377 @ 0.000003944 0.000003889 0.000002038 0.000002164 -0.000001265 -0.000003979 -0.000000120 0.000009161 -0.000004848 -0.000000177 0.000003933 0.000004076 -0.000004995 -0.000002816 0.000000328 0.000002522 0.000001304 0.000004449 -0.000001273 -0.000000452 0.000009072 0.000000313 -0.000006781 -0.000002820 -0.000007028 -0.000001717 0.000001928 -0.000003574 0.000001839 0.000003792 -0.000001697 0.000000496 0.000000015 0.000004913 0.000004905 0.000000809 0.000002935 -0.000003016 -0.000000404 -0.000000041 -0.000003971 0.000000228 -0.000003026 0.000001093 -0.000005303 -0.000005562 -0.000010469 -0.000004376 -0.000004074 -0.000003337 -0.000005048 0.000003595 0.000002166 0.000000887 0.000004871 -0.000006027 -0.000002722 -0.000000661 0.000002727 -0.000000580 0.000002565 0.000003646 -0.000004088 -0.000000232 0.000000699 -0.000002355 0.000001253 0.000001015 -0.000000999 0.000000012 0.000002136 0.000000115 0.000003717 0.000001405 -0.000001033 -0.000000803 -0.000001335 0.000001505 -0.000003115 0.000003025 0.000003020 0.000000557 -0.000003544 -0.000000041 0.000001097 0.000002685 0.000001021 0.000001648 -0.000000456 -0.000004009 -0.000001894 -0.000005514 0.000001141 0.000003321 0.000000811 -0.000001553 0.000000032 0.000000392 0.000002009 -0.000000533 0.000003642 0.000001021 -0.000001186 0.000001053 -0.000000535 -0.000002113 0.000001985 0.000001827 -0.000000022 0.000000931 0.000002255 -0.000002047 0.000000596 0.000003260 0.000000389 0.000004925 0.000005128 0.000000473 -0.000000411 0.000002899 0.000000149 -0.000003278 -0.000001996 -0.000000633 -0.000003094 0.000000060 0.000000071 -0.000003793 -0.000000591 0.000000288 -0.000001188 0.000000922 0.000000141 -0.000003699 0.000002801 0.000000789 0.000000338 -0.000000864 -0.000003376 -0.000000239 -0.000001395 0.000001296 0.000002644 -0.000001267 0.000002297 -0.000001054 -0.000000392 -0.000000368 0.000001190 -0.000000223 0.000001004 0.000001473 -0.000001372 0.000001383 0.000001207 -0.000000623 0.000000250 -0.000000259 -0.000001668 0.000000561 0.000000405 -0.000001522 324.24759999999975 AuxInfo=1/0/N:14,15,10,11,25,26,24,20,23,21,22,18,8,7,6,5,13,17,9,12,19,16,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:54O1O1NNCCCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s5;s5;s9;s9;s6;s6;s1s3s12;;s13s17;s2s4s17;s13;s9;s12;s17;s20s23;s21;s22s25;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s3;s14;s14;s14;s15;s15;s15;s4;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000272061 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:14,15,10,11,25,26,24,20,23,21,22,18,8,7,6,5,13,17,9,12,19,16,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:54O1O1NNCCCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s5;s5;s9;s9;s6;s6;s1s3s12;;s13s17;s2s4s17;s13;s9;s12;s17;s20s23;s21;s22s25;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s3;s14;s14;s14;s15;s15;s15;s4;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-706.inp" -scrdir="/scratch/" chk=000272061-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 000272061 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 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 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000063 0.082727 0.023557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.007586e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2261.7783517262 316 736 316 95 95 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 54 54 54 1.00e+00 60 F C22H28N2O2 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 0 0 324.24759999999975 AuxInfo=1/0/N:14,15,10,11,25,26,24,20,23,21,22,18,8,7,6,5,13,17,9,12,19,16,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:54O1O1NNCCCCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;;s5;s5;s9;s9;s6;s6;s1s3s12;;s13s17;s2s4s17;s13;s9;s12;s17;s20s23;s21;s22s25;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s3;s14;s14;s14;s15;s15;s15;s4;s18;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2397743 0.1144042 0.0999154 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= 22578 NPrTT= 114156 LenC2= 18925 LenP2D= 56914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.57D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 302 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1113.09262903469 -1112.87424443265 0.218384602045 -1113.34371088876 -0.469466456115 -1113.41137922325 -0.067668334486 -1113.64196729640 -0.230588073148 -1113.66157105370 -0.019603757300 -1113.66344526756 -0.001874213859 -1113.66407435429 -0.000629086737 -1113.66414767221 -0.000073317917 -1113.66415538475 -0.000007712542 -1113.66411076832 0.000044616435 -1113.66411851206 -0.000007743747 -1113.66411356737 0.000004944688 -1113.66411966606 -0.000006098681 -1113.66411992278 -0.000000256724 -1113.66411993110 -0.000000008323 -1113.66411993150 -0.000000000398 -1113.66411993149 0.000000000007 -1113.66411993158 -0.000000000090 -1113.66411993 19 1.107896768328e+03 -7.114080017608e+03 2.630740777622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 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= 710000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 5.85D+02 1.03D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 2.24D+02 2.37D+00. 162 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 5.05D-01 5.30D-02. 162 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 2.16D-04 1.01D-03. 90 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 3.04D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 3.75D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.87D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 748 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.326 13.174 229.319 16.923 30.891 243.969 575.117 11.074 362.871 38.755 84.466 477.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9945.400S 2018-03-15T05:18:28.000+01:00 -18.73201 -18.72838 -14.03050 -14.02421 -10.00453 -10.00064 -9.93645 -9.93631 -9.93249 -9.93247 -9.92954 -9.92897 -9.92819 -9.92245 -9.92037 -9.92037 -9.91926 -9.91735 -9.91732 -9.91503 -9.91208 -9.90795 -9.89320 -9.88827 -9.88091 -9.87727 -0.94532 -0.94132 -0.84648 -0.84185 -0.80619 -0.78522 -0.73116 -0.72641 -0.71935 -0.70009 -0.69526 -0.66907 -0.63562 -0.63144 -0.61868 -0.61449 -0.58316 -0.58183 -0.56518 -0.54443 -0.53481 -0.53029 -0.51806 -0.51059 -0.49674 -0.47038 -0.44815 -0.44143 -0.43929 -0.43229 -0.42058 -0.41325 -0.41297 -0.40716 -0.39943 -0.39262 -0.38867 -0.38520 -0.38367 -0.37857 -0.37568 -0.36717 -0.35992 -0.35429 -0.34745 -0.34211 -0.33848 -0.33483 -0.33339 -0.32788 -0.32566 -0.32150 -0.31865 -0.31439 -0.30817 -0.30032 -0.29527 -0.29325 -0.29244 -0.28913 -0.28831 -0.25745 -0.24368 -0.23899 -0.22511 -0.21754 -0.21010 -0.20476 -0.20039 -0.08172 -0.07576 -0.06013 -0.03678 -0.00114 0.00770 0.03631 0.05606 0.08308 0.08646 0.08865 0.09245 0.09560 0.10232 0.10563 0.10901 0.11098 0.11471 0.11852 0.12314 0.12567 0.12990 0.13142 0.13315 0.13849 0.14215 0.14433 0.14845 0.15197 0.15246 0.15952 0.16062 0.16584 0.16840 0.17599 0.17926 0.17966 0.18327 0.18590 0.18845 0.19179 0.19401 0.19831 0.20306 0.20785 0.21225 0.21333 0.21842 0.22268 0.23624 0.23934 0.24577 0.24650 0.25575 0.26227 0.26410 0.26441 0.27245 0.27677 0.28151 0.28421 0.28661 0.29054 0.29579 0.30177 0.30731 0.30953 0.31738 0.32414 0.32741 0.32920 0.33287 0.33450 0.33693 0.34035 0.34379 0.34489 0.35123 0.35771 0.35911 0.36569 0.36874 0.37291 0.37751 0.38239 0.38988 0.39105 0.39259 0.39824 0.40624 0.40737 0.41147 0.41781 0.42146 0.42820 0.43366 0.44116 0.44602 0.45302 0.45507 0.45791 0.46511 0.46742 0.47067 0.47484 0.48251 0.48538 0.49524 0.50046 0.50710 0.52369 0.53018 0.54792 0.55340 0.56846 0.57638 0.58643 0.58895 0.61107 0.61981 0.62354 0.62484 0.63031 0.64058 0.64841 0.66798 0.68722 0.69345 0.70220 0.71874 0.73020 0.73470 0.77769 0.78905 0.80328 0.82124 0.82597 0.83329 0.84151 0.86275 0.88354 0.88735 0.90436 0.91082 0.92131 0.92576 0.93989 0.94929 0.95334 0.96056 0.96440 0.97617 0.97850 0.98412 0.99189 1.00332 1.01543 1.02044 1.03442 1.04122 1.05124 1.05473 1.05955 1.07283 1.08690 1.10835 1.11821 1.12560 1.12949 1.13193 1.14185 1.14898 1.15279 1.16225 1.17390 1.18374 1.19784 1.20826 1.21188 1.22536 1.23838 1.24465 1.26507 1.27055 1.29549 1.30157 1.33901 1.36196 1.38001 1.46299 1.48054 1.48725 1.50400 1.72903 1.74343 22.26827 22.42682 22.48634 22.49009 22.50808 22.52563 22.56667 22.58134 22.60078 22.60695 22.61278 22.61956 22.62672 22.63719 22.65537 22.65981 22.66459 22.68442 22.70189 22.71660 22.77528 22.78067 31.50197 31.50572 41.57530 41.58245 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 53 54 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 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 -0.268243 -0.280705 -0.365500 -0.395841 -0.020854 -0.024613 -0.398074 -0.396295 0.243445 -0.684642 -0.712857 0.113243 0.267882 -0.710286 -0.682796 0.066470 0.298191 -0.544593 0.134823 -0.357961 -0.394075 -0.370263 -0.384412 -0.224606 -0.240650 -0.237245 0.199172 0.200883 0.254908 0.218540 0.216415 0.257014 0.207460 0.226058 0.216284 0.203910 0.213843 0.223032 0.326783 0.199923 0.212615 0.226402 0.208299 0.229262 0.212720 0.305374 0.230344 0.263919 0.251854 0.276602 0.282264 0.237477 0.232932 0.236166 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 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 C -0.268243 -0.280705 -0.038717 -0.090467 0.178318 0.176270 0.075373 0.077133 0.243445 -0.034840 -0.072071 0.113243 0.267882 -0.071346 -0.032515 0.066470 0.298191 -0.314249 0.134823 -0.094042 -0.142220 -0.093661 -0.102148 0.012872 -0.007718 -0.001079 0.00000 6.83798951e-01 3.53719776e-01 -1.55117228e+00 3.17326034e+02 1.31739425e+01 2.29318921e+02 1.69225945e+01 3.08910624e+01 2.43969410e+02 -17.7026 -7.7410 -0.0008 -0.0004 -0.0003 0.6174 5.7878 14.8201 20.7402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.0339 13.9450 20.6439 29.9374 40.4863 47.5155 49.7576 55.4694 61.9664 71.2849 82.1372 109.8923 142.0642 154.2934 172.5065 193.4313 197.6416 220.5806 227.7654 233.9708 253.0606 256.5099 269.7614 287.5731 316.0830 319.2654 340.2322 358.3314 363.6025 364.9427 382.1468 384.3170 405.6295 420.7728 469.9454 498.2065 531.0979 543.4961 565.1751 573.6470 614.7544 615.7067 618.8725 650.7587 659.4867 692.1060 706.8585 727.1997 738.2322 765.6729 777.0459 782.1436 786.3062 796.7403 828.7134 836.7015 887.2420 902.8237 906.4790 909.3690 925.8477 930.1140 951.5754 952.2524 952.9999 968.8485 970.0666 972.5295 986.9478 993.8569 997.3728 999.1457 1005.0835 1028.8837 1054.3098 1083.4693 1093.8163 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