Gaussian 09 GINC-KIMIK2034 CBGUSER 000223865 EM64L-G09RevD.01 3-Dec-2017 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 284.2267999999998 0 1 AuxInfo=1/0/N:16,17,10,11,20,23,18,19,21,22,12,13,14,15,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:51ONNCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s3s6;s4;s5;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s18s19;s14;s15;s21s22;s4;s5;s6;s6;s2;s7;s7;s10;s10;s11;s11;s12;s13;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6838.inp" -scrdir="/scratch/" chk=000223865.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 000223865 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 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 5 37 4 6 28 7 10 11 5 8 24 9 25 7 26 27 29 30 12 13 14 15 16 31 32 17 33 34 18 35 19 36 21 38 22 39 40 41 42 43 44 45 20 46 20 47 48 23 49 23 50 51 1.4464 0.9745 1.4946 1.4949 1.029 1.498 1.5015 1.5002 1.5622 1.5186 1.1268 1.5111 1.1151 1.5442 1.1102 1.1138 1.1133 1.1095 1.4016 1.404 1.4028 1.4016 1.5298 1.113 1.1114 1.5295 1.1136 1.1112 1.3976 1.0939 1.3973 1.0874 1.3972 1.0898 1.3976 1.0916 1.0959 1.0988 1.0941 1.0965 1.0987 1.0939 1.3982 1.0886 1.3987 1.0883 1.0878 1.3989 1.0884 1.3983 1.0883 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 7 7 10 2 2 2 5 5 8 1 1 1 4 4 9 2 2 2 7 7 26 3 3 3 6 6 29 4 4 12 5 5 14 3 3 3 16 16 31 3 3 3 17 17 33 8 8 18 8 8 19 9 9 21 9 9 22 10 10 10 40 40 41 11 11 11 43 43 44 12 12 20 13 13 20 18 18 19 14 14 23 15 15 23 21 21 22 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 6 28 28 10 11 11 5 8 24 8 24 24 4 9 25 9 25 25 7 26 27 26 27 27 6 29 30 29 30 30 12 13 13 14 15 15 16 31 32 31 32 32 17 33 34 33 34 34 18 35 35 19 36 36 21 38 38 22 39 39 40 41 42 41 42 42 43 44 45 44 45 45 20 46 46 20 47 47 19 48 48 23 49 49 23 50 50 22 51 51 110.5083 112.067 109.3309 110.2003 111.0317 111.8807 111.5285 110.6934 110.4625 110.9951 109.8109 106.467 108.3057 107.0468 105.9549 108.4161 115.0694 109.6417 110.4108 108.0063 113.4893 109.0882 110.6291 109.0716 106.4795 107.4443 110.5732 113.3702 108.6598 110.9273 105.8091 121.4777 118.9208 119.5988 119.3023 120.763 119.929 109.9472 108.2989 112.8299 108.9591 110.1337 106.5361 109.9295 108.0792 112.8116 109.0424 110.2288 106.6139 120.1024 119.3487 120.5483 120.0904 120.4191 119.4896 119.8427 120.2951 119.8591 119.9469 119.5663 120.4819 111.98 110.748 111.1186 106.7603 107.9864 108.0532 111.9791 110.757 111.1495 106.6438 108.0296 108.084 120.2238 119.7714 120.0048 120.183 119.8603 119.9565 119.8014 120.1233 120.0752 120.239 119.7783 119.9827 120.1593 119.8136 120.0271 119.8821 120.0394 120.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 6 6 6 28 28 28 4 4 4 28 28 28 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 2 2 2 8 8 8 24 24 24 2 2 5 5 24 24 1 1 4 4 25 25 2 2 2 26 26 26 27 27 27 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 8 8 35 35 8 8 36 36 9 9 38 38 9 9 39 39 12 12 46 46 13 13 47 47 14 14 49 49 15 15 50 50 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 4 9 25 5 8 24 5 8 24 7 26 27 7 26 27 6 29 30 6 29 30 16 31 32 16 31 32 17 33 34 17 33 34 1 9 25 1 9 25 1 9 25 12 13 12 13 12 13 14 15 14 15 14 15 3 29 30 3 29 30 3 29 30 18 35 18 35 19 36 19 36 21 38 21 38 22 39 22 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 20 46 20 46 20 47 20 47 23 49 23 49 23 50 23 50 19 48 19 48 18 48 18 48 22 51 22 51 21 51 21 51 77.2053 -159.5234 -41.0016 -152.0142 86.1398 -34.0109 -29.5299 -151.3759 88.4733 -172.0649 64.8972 -53.6373 65.9463 -57.0916 -175.6262 91.1281 -150.4368 -31.8042 -143.5553 -25.1202 93.5123 -159.6549 -40.7043 76.972 74.8314 -166.218 -48.5417 72.7548 -168.3349 -50.7155 -162.2032 -43.2929 74.3265 71.7855 -45.6564 -170.8092 -165.9867 76.5715 -48.5814 -48.9472 -166.389 68.4581 27.7014 -152.8992 -94.6636 84.7359 149.4537 -31.1469 162.8678 -16.2578 -79.0756 101.7988 45.6762 -133.4494 -178.8895 61.4476 -54.4648 -54.1265 -173.7895 70.2982 62.6723 -56.9906 -172.9029 179.4421 -0.8501 0.0466 179.7544 -179.3036 1.0632 0.1074 -179.5258 -179.5207 1.1168 -0.3877 -179.7502 179.3452 0.1478 0.225 -178.9723 -68.6584 50.3829 170.4868 172.7968 -68.162 51.9419 56.2789 175.3201 -64.5759 -66.8838 52.0158 172.185 174.7988 -66.3016 53.8676 58.0842 176.9838 -62.847 -0.1804 179.7575 -179.8847 0.0532 -0.1284 -179.9418 179.5081 -0.3052 0.2741 -179.7202 179.6394 -0.3549 0.0525 -179.9446 179.2423 -0.7547 0.1595 -179.9977 -179.7783 0.0645 -0.0049 -179.8479 179.8082 -0.0347 0.0029 179.9671 179.9972 -0.0386 -0.1668 179.869 179.8302 -0.134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16348 LenP2D= 50204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.73D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00235 0.00358 0.00365 0.00382 0.00396 0.00424 0.00507 0.00561 0.00648 0.00699 0.00821 0.01459 0.01604 0.01731 0.01911 0.02057 0.02072 0.02081 0.02097 0.02106 0.02107 0.02108 0.02109 0.02112 0.02113 0.02116 0.02116 0.02118 0.02123 0.02142 0.02188 0.03966 0.04027 0.04206 0.04375 0.04675 0.05244 0.05375 0.05392 0.05400 0.05439 0.05468 0.05510 0.05574 0.05626 0.05652 0.05882 0.06361 0.08342 0.08729 0.09136 0.09313 0.09353 0.11733 0.12527 0.12794 0.12861 0.12891 0.14851 0.15880 0.15954 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16016 0.16037 0.16061 0.16112 0.17631 0.17868 0.18730 0.19029 0.19655 0.21392 0.21543 0.21877 0.21998 0.22001 0.22033 0.22070 0.22335 0.23190 0.23612 0.23817 0.24052 0.24973 0.26512 0.27866 0.28189 0.28972 0.29507 0.29880 0.30414 0.31493 0.32011 0.32132 0.32157 0.32266 0.32280 0.32300 0.32347 0.32425 0.32558 0.32628 0.32701 0.32954 0.33257 0.33818 0.33831 0.33886 0.34079 0.34295 0.34359 0.34394 0.34462 0.34755 0.34936 0.34977 0.35002 0.35010 0.35020 0.35072 0.35074 0.35109 0.40175 0.41605 0.41694 0.41744 0.41829 0.42877 0.45253 0.45455 0.45588 0.45672 0.45907 0.45922 0.46051 0.47650 0.52128 RFO step: Lambda=-3.50079546D-08. 1 2 0.00149821 0.00000086 0.00000039 0.00000005 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 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 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 2.79669 1.87336 2.77318 2.79107 1.94589 2.80399 2.81161 2.81094 2.98049 2.89170 2.13160 2.87577 2.09732 2.91377 2.11656 2.08740 2.08595 2.11973 2.67572 2.67754 2.67712 2.67632 2.91178 2.09027 2.11749 2.91146 2.08883 2.11676 2.66805 2.06956 2.67136 2.07578 2.66966 2.07181 2.66927 2.06695 2.08858 2.08606 2.09078 2.08841 2.08594 2.09066 2.67430 2.07134 2.67310 2.07133 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1.94593 2.80391 2.81159 2.81089 2.98054 2.89165 2.13173 2.87572 2.09732 2.91374 2.11657 2.08741 2.08597 2.11978 2.67578 2.67754 2.67712 2.67634 2.91181 2.09026 2.11753 2.91151 2.08882 2.11678 2.66804 2.06957 2.67138 2.07577 2.66970 2.07180 2.66930 2.06693 2.08855 2.08603 2.09079 2.08839 2.08591 2.09067 2.67431 2.07134 2.67311 2.07133 2.07124 2.67161 2.07081 2.67269 2.07141 2.07126 1.89216 2.01340 1.92789 1.95974 1.96528 1.97482 1.97347 1.90992 1.96998 1.94467 1.95210 1.81934 1.86192 1.89107 1.87234 1.91768 2.01700 1.85840 1.90654 1.92522 1.96152 1.90535 1.91579 1.89673 1.85703 1.95460 1.90968 1.94715 1.88492 1.91020 1.85352 2.10908 2.09555 2.07818 2.08713 2.11796 2.07807 1.97263 1.87845 1.94357 1.89266 1.91627 1.85541 1.96801 1.88102 1.94428 1.89363 1.91639 1.85604 2.10165 2.05989 2.12163 2.10604 2.08793 2.08917 2.10465 2.09062 2.08790 2.10118 2.08011 2.10144 1.95396 1.91942 1.92961 1.88204 1.87727 1.89989 1.95156 1.92040 1.92952 1.88201 1.87901 1.89974 2.09951 2.09059 2.09308 2.09355 2.09462 2.09497 2.08737 2.09883 2.09697 2.09659 2.08949 2.09709 2.10019 2.08970 2.09328 2.08555 2.09854 2.09905 1.04159 -3.05292 -0.98223 -2.81261 1.28463 -0.80991 -0.56702 -2.75296 1.43568 -3.10889 1.03019 -1.02590 0.94454 -1.19957 3.02753 1.45091 -2.74287 -0.69707 -2.56745 -0.47805 1.56776 -2.68129 -0.59189 1.43518 1.33638 -2.85740 -0.83033 1.31714 -2.87652 -0.84678 -2.70538 -0.61586 1.41389 1.02802 -1.07278 3.08996 -3.05893 1.12345 -0.99699 -1.05382 3.12856 1.00813 0.51447 -2.65686 -1.64842 1.46343 2.65594 -0.51539 2.69036 -0.44398 -1.48187 1.66697 0.61249 -2.52186 -3.04304 1.13629 -0.87432 -0.87241 -2.97626 1.29631 1.15193 -0.95192 -2.96253 3.10519 -0.03467 -0.00695 3.13637 -3.09948 0.05322 0.01290 -3.11759 3.13138 -0.00580 -0.01730 3.12871 -3.13547 0.03842 0.01333 -3.09596 -1.07797 1.01392 3.11245 3.12399 -1.06730 1.03123 1.10361 -3.08768 -0.98915 -1.06367 1.02728 3.12620 3.13729 -1.05495 1.04398 1.11555 -3.07669 -0.97777 -0.00251 3.14112 3.13729 -0.00226 -0.00936 -3.14088 3.12113 -0.01039 0.00819 -3.13895 -3.13781 -0.00176 -0.00028 -3.13676 3.10861 -0.02787 0.00614 3.14029 -3.13750 -0.00335 -0.00024 -3.13439 3.13127 -0.00288 0.00504 3.13638 -3.13099 0.00035 -0.00897 -3.14031 3.12750 -0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.008667 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.582204e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 5 37 4 6 28 7 10 11 5 8 24 9 25 7 26 27 29 30 12 13 14 15 16 31 32 17 33 34 18 35 19 36 21 38 22 39 40 41 42 43 44 45 20 46 20 47 48 23 49 23 50 51 1.4799 0.9913 1.4675 1.477 1.0297 1.4838 1.4878 1.4875 1.5772 1.5302 1.128 1.5218 1.1099 1.5419 1.12 1.1046 1.1038 1.1217 1.4159 1.4169 1.4167 1.4162 1.5408 1.1061 1.1205 1.5407 1.1054 1.1201 1.4119 1.0952 1.4136 1.0985 1.4127 1.0964 1.4125 1.0938 1.1052 1.1039 1.1064 1.1051 1.1038 1.1063 1.4152 1.0961 1.4145 1.0961 1.0961 1.4138 1.0958 1.4143 1.0961 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 6 7 7 10 2 2 2 5 5 8 1 1 1 4 4 9 2 2 2 7 7 26 3 3 3 6 6 29 4 4 12 5 5 14 3 3 3 16 16 31 3 3 3 17 17 33 8 8 18 8 8 19 9 9 21 9 9 22 10 10 10 40 40 41 11 11 11 43 43 44 12 12 20 13 13 20 18 18 19 14 14 23 15 15 23 21 21 22 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 37 6 28 28 10 11 11 5 8 24 8 24 24 4 9 25 9 25 25 7 26 27 26 27 27 6 29 30 29 30 30 12 13 13 14 15 15 16 31 32 31 32 32 17 33 34 33 34 34 18 35 35 19 36 36 21 38 38 22 39 39 40 41 42 41 42 42 43 44 45 44 45 45 20 46 46 20 47 47 19 48 48 23 49 49 23 50 50 22 51 51 108.4114 115.3569 110.4674 112.2807 112.6036 113.1556 113.0761 109.4399 112.8706 111.416 111.8514 104.2363 106.6759 108.3514 107.2744 109.8749 115.567 106.4789 109.2364 110.3125 112.3895 109.1683 109.7578 108.6704 106.4048 111.9837 109.4218 111.5602 108.0021 109.4457 106.2013 120.8415 120.0665 119.0705 119.5848 121.3494 119.0645 113.0168 107.6275 111.3575 108.4465 109.7941 106.31 112.753 107.7737 111.3995 108.5007 109.8017 106.3457 120.416 118.0278 121.5561 120.6678 119.6292 119.7 120.5881 119.7829 119.6285 120.3887 119.1819 120.4032 111.9491 109.9725 110.5639 107.8312 107.5624 108.8558 111.8127 110.0293 110.5571 107.829 107.6627 108.8471 120.2938 119.7813 119.9248 119.9515 120.0126 120.0334 119.5964 120.2537 120.1485 120.1256 119.7186 120.155 120.3321 119.7307 119.9366 119.4932 120.2386 120.2656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 6 6 6 28 28 28 4 4 4 28 28 28 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 2 2 2 8 8 8 24 24 24 2 2 5 5 24 24 1 1 4 4 25 25 2 2 2 26 26 26 27 27 27 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 8 8 35 35 8 8 36 36 9 9 38 38 9 9 39 39 12 12 46 46 13 13 47 47 14 14 49 49 15 15 50 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 4 9 25 5 8 24 5 8 24 7 26 27 7 26 27 6 29 30 6 29 30 16 31 32 16 31 32 17 33 34 17 33 34 1 9 25 1 9 25 1 9 25 12 13 12 13 12 13 14 15 14 15 14 15 3 29 30 3 29 30 3 29 30 18 35 18 35 19 36 19 36 21 38 21 38 22 39 22 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 20 46 20 46 20 47 20 47 23 49 23 49 23 50 23 50 19 48 19 48 18 48 18 48 22 51 22 51 21 51 21 59.6601 -174.937 -56.2974 -161.1221 73.6204 -46.3785 -32.4606 -157.7181 82.2831 -178.0862 59.0708 -58.7417 54.1537 -68.6893 173.4982 83.1373 -157.1448 -39.9241 -147.0839 -27.366 89.8547 -153.6475 -33.9308 82.2146 76.533 -163.7503 -47.6049 75.4709 -164.8078 -48.5096 -154.9904 -35.2691 81.0291 58.8907 -61.4748 177.0323 -175.265 64.3695 -57.1234 -60.3857 179.2488 57.7558 29.4703 -152.2345 -94.4699 83.8253 152.1571 -29.5477 154.1625 -25.4188 -84.8882 95.5306 35.1111 -144.4702 -174.3251 65.1285 -50.076 -49.956 -170.5024 74.2932 66.0287 -54.5177 -169.7222 177.9129 -1.9884 -0.399 179.6997 -177.5879 3.0467 0.7374 -178.628 179.4163 -0.3347 -0.9928 179.2562 -179.6487 2.2051 0.7679 -177.3782 -61.7716 58.0784 178.3177 178.9835 -61.1666 59.0727 63.2182 -176.9319 -56.6926 -60.9465 58.8501 179.1109 179.7529 -60.4505 59.8103 63.9105 -176.2929 -56.032 -0.142 179.9822 179.7558 -0.12 -0.5334 -179.9524 178.8316 -0.5874 0.4663 -179.8485 -179.7824 -0.0972 -0.0176 -179.7272 178.1058 -1.6039 0.3513 179.9252 -179.7732 -0.1992 -0.0157 -179.5901 179.4032 -0.1712 0.2941 179.7029 -179.3896 0.0191 -0.5174 -179.926 179.1916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:16,17,10,11,20,23,18,19,21,22,12,13,14,15,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:51ONNCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s3s6;s4;s5;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s18s19;s14;s15;s21s22;s4;s5;s6;s6;s2;s7;s7;s10;s10;s11;s11;s12;s13;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2958417 0.1495941 0.1249754 -9.91113 -9.90886 -9.90626 -9.90585 -9.90278 -9.90182 -9.89860 -9.89714 -9.89675 -9.89538 -9.89330 -9.89301 -9.89269 -9.89124 -9.88908 -9.88869 -9.87285 -9.87032 -0.94779 -0.82744 -0.81481 -0.77570 -0.77424 -0.71017 -0.68330 -0.68038 -0.67256 -0.66915 -0.66573 -0.63600 -0.61077 -0.57537 -0.55091 -0.54496 -0.54377 -0.53818 -0.52371 -0.50938 -0.49907 -0.46474 -0.46342 -0.45157 -0.43615 -0.42475 -0.41675 -0.41081 -0.39977 -0.39662 -0.39127 -0.38493 -0.38170 -0.37740 -0.37177 -0.36823 -0.36544 -0.36157 -0.35226 -0.34679 -0.33088 -0.32580 -0.32225 -0.31936 -0.31320 -0.30542 -0.30339 -0.30061 -0.29869 -0.29453 -0.29133 -0.28934 -0.27785 -0.27655 -0.27209 -0.23581 -0.22435 -0.21720 -0.21385 -0.20827 -0.16908 -0.15547 -0.03519 -0.03023 -0.02571 -0.02077 0.03696 0.07680 0.08174 0.08903 0.09188 0.09887 0.10462 0.10589 0.10863 0.11478 0.11877 0.12459 0.12862 0.13128 0.13586 0.13779 0.14097 0.14292 0.14545 0.14896 0.15044 0.15501 0.16090 0.16614 0.17133 0.17854 0.17995 0.18510 0.18752 0.18845 0.19077 0.19805 0.19873 0.20134 0.20880 0.21059 0.21553 0.22089 0.22713 0.22927 0.23396 0.23631 0.24305 0.24812 0.25395 0.27166 0.27496 0.27670 0.28267 0.28472 0.28617 0.29227 0.29831 0.30418 0.30826 0.31437 0.32058 0.32711 0.32992 0.33750 0.34037 0.34329 0.34794 0.35746 0.36507 0.36894 0.37016 0.37490 0.37913 0.38159 0.38775 0.39161 0.39266 0.40249 0.40535 0.41093 0.41215 0.41541 0.42124 0.42846 0.43194 0.43769 0.44022 0.45078 0.45423 0.45969 0.46233 0.47543 0.47699 0.48494 0.49199 0.50394 0.50865 0.52010 0.52537 0.52874 0.54197 0.55997 0.56916 0.57811 0.59019 0.61687 0.62002 0.62718 0.63832 0.64577 0.65765 0.66433 0.67417 0.68520 0.69294 0.69836 0.72242 0.74659 0.75106 0.75670 0.77483 0.77501 0.81321 0.82331 0.83205 0.84786 0.87677 0.89487 0.90661 0.90960 0.92556 0.92836 0.93291 0.93971 0.94072 0.94993 0.96919 0.97475 0.98682 0.99150 1.00011 1.02567 1.02924 1.03712 1.05051 1.06073 1.06832 1.07685 1.09028 1.09327 1.10982 1.11313 1.11532 1.12165 1.13875 1.14178 1.15533 1.16853 1.17325 1.18651 1.20974 1.21763 1.23030 1.25057 1.28910 1.30432 1.32035 1.32888 1.36312 1.36513 1.37272 1.41166 1.45497 1.52335 1.52947 1.54423 1.59473 1.79077 22.31314 22.36483 22.51110 22.53762 22.56215 22.56615 22.56862 22.57583 22.58110 22.62851 22.64279 22.65511 22.66039 22.66785 22.68646 22.70052 22.70796 22.72477 22.81034 22.81366 31.54785 31.56352 41.53524 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 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.6215 0.5908 -0.9753 1.2986 -140.4758 -131.7421 -128.1019 8.3321 3.8509 -4.8770 -7.0359 1.6978 5.3380 8.3321 3.8509 -4.8770 28.4682 12.7700 -11.8652 45.2627 -13.1593 27.5242 28.1944 28.0833 0.3107 -12.3432 -8039.0084 -2888.8565 -1631.2518 -66.8901 87.9367 -149.4898 -275.5683 39.1436 -332.0624 -1830.3865 -1591.0632 -794.8064 -160.9709 48.5631 0.8951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:16,17,10,11,20,23,18,19,21,22,12,13,14,15,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:51ONNCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s3s6;s4;s5;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s18s19;s14;s15;s21s22;s4;s5;s6;s6;s2;s7;s7;s10;s10;s11;s11;s12;s13;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3106399 0.1403341 0.1226068 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= 279 279 279 279 279 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16279 LenP2D= 49898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.14D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 277 278 279 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -961.862413060975 -962.002234816783 -0.139821755808 -962.282048903430 -0.279814086647 -962.289281528136 -0.007232624706 -962.298072850829 -0.008791322693 -962.298572838202 -0.000499987373 -962.298606322213 -0.000033484011 -962.298610265974 -0.000003943761 -962.298638141225 -0.000027875251 -962.298638356258 -0.000000215033 -962.298638456284 -0.000000100025 -962.298638655149 -0.000000198865 -962.298638663611 -0.000000008462 -962.298638664142 -0.000000000531 -962.298638664212 -0.000000000070 -962.298638664248 -0.000000000036 -962.298638664 16 9.579254830991e+02 -6.066274202877e+03 2.232113356998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44513110e-01 2.32432552e-01 -3.83698099e-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 8 7 7 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 -0.001512108 -0.018382219 -0.013305907 0.000578729 0.012475807 -0.013913842 -0.001516177 -0.020161414 0.001871390 -0.003018594 -0.003987191 0.011295417 -0.000669312 0.003894593 -0.005138417 0.010405980 -0.005623518 0.013464658 -0.003734336 0.015618521 0.003074989 -0.006724580 -0.001573873 -0.009103294 -0.001843162 0.010347565 -0.000960106 0.004599487 0.010745578 -0.000414468 -0.003998792 0.008654169 -0.006161612 -0.003062879 -0.009755945 0.004972429 0.000488918 0.000813340 -0.001469919 0.001942542 0.005482824 0.001712368 -0.006333691 -0.003854059 -0.006875842 -0.001930794 0.002076489 -0.002219480 -0.000428987 0.002841291 0.001600392 0.000542387 -0.002976627 0.008208723 0.003169837 0.010225468 -0.003065634 0.002698017 0.007514670 0.007397738 0.005339831 0.003007360 0.007757553 -0.001278062 -0.008291916 -0.001564093 0.004651400 -0.007103343 0.006186164 0.003744502 -0.001847876 0.002019104 -0.002870498 0.000213236 0.006451254 -0.000484565 -0.000691077 -0.003771179 0.001104839 -0.006302464 -0.001076176 -0.000025070 -0.003084309 -0.000609381 -0.001890906 0.001835109 -0.006251963 -0.001060111 -0.003520864 -0.003334893 -0.001443823 0.000512486 0.004033628 0.000297429 -0.004213200 0.002088829 0.005545245 0.000020056 0.000718673 0.001544856 -0.004420651 -0.000226356 -0.001372035 -0.000423890 -0.002645944 -0.001219730 0.001103670 -0.007089861 -0.003609390 0.008201650 -0.008357055 0.001233569 0.003086913 -0.000158616 0.000341668 0.000540466 -0.001755620 -0.004677403 -0.001927952 0.003120047 0.003264637 0.002830901 -0.000552900 -0.003806817 -0.003351097 -0.006271820 0.004781741 -0.001634327 0.002396616 -0.002124158 0.002531256 -0.002847005 -0.003674928 -0.002008630 0.007004680 0.000243121 -0.001343336 0.004984529 0.001049386 0.005341222 -0.001101379 0.001142022 0.004056802 0.003931264 0.003073785 0.001524912 0.003902584 -0.000347980 -0.005156101 -0.001115841 0.002874958 -0.003860477 0.003165575 0.020161414 0.005368730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.310559256059 -962.310570758920 -0.000011502861 -962.310570663550 0.000000095370 -962.310570822203 -0.000000158653 -962.310570827466 -0.000000005264 -962.310570829406 -0.000000001939 -962.310570829431 -0.000000000025 -962.310570829433 -0.000000000002 -962.310570829 8 9.572105969755e+02 -6.034968450961e+03 2.216755633519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770872 -13.979220 -13.975446 -9.961421 -9.938258 -9.914085 -9.912241 -9.911155 -9.908656 -9.908447 -9.906689 -9.904333 -9.903108 -9.902657 -9.900982 -9.897466 -9.897147 -9.896559 -9.896073 -9.894248 -9.893257 -9.878381 -9.875912 -0.938900 -0.832926 -0.820515 -0.771051 -0.767222 -0.709011 -0.680574 -0.680182 -0.670344 -0.668024 -0.663896 -0.637347 -0.612775 -0.573723 -0.553673 -0.549638 -0.542342 -0.537780 -0.522225 -0.508379 -0.498203 -0.462673 -0.457661 -0.449250 -0.436378 -0.425516 -0.419412 -0.414221 -0.402305 -0.396715 -0.391735 -0.382935 -0.381827 -0.375120 -0.373804 -0.367739 -0.364831 -0.361527 -0.354865 -0.346983 -0.334054 -0.327367 -0.323109 -0.319327 -0.311105 -0.308636 -0.306222 -0.302048 -0.300859 -0.294310 -0.292816 -0.290761 -0.282049 -0.280993 -0.279624 -0.238211 -0.223411 -0.217994 -0.211911 -0.208930 -0.168324 -0.153314 -0.037704 -0.034626 -0.029672 -0.024871 0.030693 0.077474 0.079725 0.084327 0.089307 0.094321 0.101615 0.104081 0.107330 0.113482 0.119438 0.122162 0.126932 0.128605 0.131403 0.136143 0.139604 0.140361 0.141906 0.148117 0.150581 0.151451 0.155301 0.166300 0.170811 0.173263 0.174068 0.180474 0.181369 0.184625 0.186136 0.192096 0.192599 0.196142 0.198484 0.202776 0.212382 0.218208 0.221801 0.223927 0.227329 0.234500 0.237325 0.244235 0.251801 0.268871 0.271803 0.274503 0.275941 0.277506 0.283373 0.285329 0.293634 0.296021 0.304869 0.310321 0.317335 0.323033 0.330085 0.332083 0.337281 0.339911 0.350760 0.352117 0.357618 0.362629 0.364915 0.369527 0.372230 0.375496 0.377442 0.385286 0.389616 0.393140 0.398058 0.401879 0.404677 0.410218 0.413348 0.421809 0.428023 0.430199 0.434732 0.447643 0.452747 0.453627 0.458735 0.465785 0.472446 0.474357 0.486056 0.496015 0.501825 0.504815 0.522892 0.528305 0.533348 0.553748 0.571865 0.576217 0.588951 0.610133 0.614527 0.620613 0.629612 0.631465 0.641170 0.655690 0.662927 0.671724 0.690433 0.706127 0.718176 0.735122 0.740864 0.751088 0.760257 0.774894 0.812835 0.817985 0.832171 0.836472 0.870270 0.898347 0.901095 0.905429 0.919178 0.922949 0.925707 0.927232 0.938488 0.943609 0.962988 0.971282 0.973729 0.983774 1.000073 1.025579 1.030810 1.034584 1.042191 1.054825 1.057558 1.066761 1.081353 1.084959 1.095647 1.104079 1.108090 1.116334 1.124348 1.136384 1.148164 1.162023 1.176991 1.187123 1.190459 1.203466 1.218693 1.246980 1.277774 1.286052 1.318657 1.324645 1.345970 1.377543 1.378300 1.405803 1.427018 1.499326 1.522174 1.529122 1.610750 1.756844 22.309622 22.363282 22.508625 22.530407 22.555425 22.560307 22.561528 22.571482 22.574026 22.624961 22.635030 22.648625 22.652422 22.657264 22.673563 22.688328 22.696953 22.711612 22.787394 22.794130 31.547221 31.559049 41.520529 29.118067 22.049712 22.047887 15.958729 15.957884 15.959204 15.959274 15.957932 15.957968 15.954541 15.954508 15.955879 15.954730 15.956256 15.955812 15.955978 15.955902 15.955947 15.954619 15.954130 15.954582 15.957142 15.957145 2.497782 1.708679 1.764291 1.515762 1.506031 1.560813 1.455549 1.543328 1.549913 1.574014 1.609370 1.587008 1.591345 1.575694 1.383794 1.413658 1.426545 1.446515 1.506804 1.426804 1.382043 1.215743 1.295148 1.156331 1.136172 1.226302 1.130580 1.182078 1.346462 1.333304 1.057184 1.181793 1.379241 1.228383 1.286196 1.191527 1.256719 1.265177 1.299335 1.327209 1.208098 1.120412 1.175151 1.184584 1.312444 1.257481 1.266254 1.265747 1.160743 1.400079 1.407308 1.405254 1.342042 1.413889 1.566229 1.983127 1.151395 1.254651 1.189446 1.313932 1.665420 1.697163 1.406947 1.392342 1.446925 1.404089 1.478061 1.372473 1.376954 1.246874 1.045359 1.413993 1.240821 1.215254 1.257228 1.423862 1.323696 1.470888 1.243960 1.275239 1.418918 1.190693 1.200054 1.248785 1.374164 1.176858 1.286068 1.239090 1.323627 1.284187 1.206578 1.228088 1.211873 1.090311 1.146898 1.307977 1.434616 1.131798 1.206299 1.290640 1.449596 1.150106 1.533729 1.304023 1.154839 1.423866 1.273705 1.301162 1.133026 1.546124 1.266595 1.403427 1.321920 1.483096 1.347669 1.323058 1.297115 1.469802 1.402013 1.477394 1.416011 1.526043 1.607114 1.629324 1.406081 1.517888 1.782895 1.932397 1.542909 1.828153 1.806402 1.787374 1.940957 1.969630 1.721402 1.732428 1.575816 1.725358 2.077319 1.663831 1.723339 1.994401 1.758784 2.131934 1.917492 2.025414 1.838442 1.844629 2.235783 1.989115 1.817592 1.916744 1.870262 2.145987 2.209080 2.215180 2.123983 1.881762 2.019794 2.118746 2.216448 2.293605 1.934577 1.916270 1.764213 2.334481 2.199123 2.213117 2.351077 2.410122 2.847707 2.469465 2.761374 2.029739 1.943319 1.973254 2.177758 2.232491 2.272319 2.632133 2.636496 2.264626 2.487838 2.286379 2.665602 2.452934 2.490380 2.602785 2.840374 3.002417 3.021764 2.913115 2.975449 2.940641 2.874448 2.927752 2.865477 2.919967 2.980545 2.869820 2.909328 2.931730 2.861903 2.902968 2.895860 2.772063 2.873330 2.816883 2.604713 2.898745 2.786966 2.812678 2.788910 2.610914 2.740974 2.670866 2.568171 2.724479 2.672376 2.633138 2.634990 2.647124 2.644421 2.676265 2.748918 2.732707 2.709289 2.926946 2.773994 2.857688 2.951734 2.768775 2.794451 3.037853 2.960181 2.934978 3.977716 3.018573 3.617048 4.852626 57.410139 57.405313 57.403028 57.413204 57.406636 57.409087 57.409313 57.407172 57.408511 57.402596 57.378242 57.381335 57.382353 57.400193 57.383409 57.396521 57.396922 57.399572 57.382442 57.383530 80.072500 80.071939 105.847839 9.572105969755D+02 PT5746.900S Sun Dec 3 02:04:18 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13228 0.85951 0.93927 0.91243 1.32607 1.14586 0.99216 0.50969 0.40529 0.23377 1.15944 0.83082 0.83378 0.84152 0.91182 0.92510 1.18383 0.12415 0.13603 0.41753 1.15954 0.83074 0.83873 0.78921 0.88585 1.19414 0.89144 0.05958 0.41158 0.04970 1.17438 0.81392 0.72681 0.65770 0.85081 0.84820 0.89061 0.02178 0.07135 0.16506 1.17443 0.81387 0.73876 0.65476 0.90048 0.89525 0.76063 0.11386 0.19347 0.09474 1.17437 0.81414 0.73514 0.63108 0.78018 0.91108 0.92462 0.04373 0.16192 0.21912 1.17436 0.81414 0.73208 0.64852 0.79033 0.89746 0.93478 0.05229 0.14989 0.18580 1.17437 0.81389 0.75677 0.38458 0.77567 0.90837 0.91667 0.20150 -0.15129 -0.23227 1.17434 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13236 0.85943 0.94400 0.93055 1.26322 1.12867 1.04082 0.46054 0.40707 0.28695 1.15929 0.83100 0.82250 0.81320 0.93028 0.94684 1.18366 0.12826 0.15073 0.38139 1.15940 0.83092 0.82793 0.76165 0.89005 1.21312 0.90545 0.04791 0.41612 0.05002 1.17437 0.81396 0.72598 0.65173 0.84477 0.85556 0.88879 0.03113 0.07883 0.16673 1.17447 0.81387 0.73730 0.66396 0.89148 0.85741 0.78780 0.10576 0.16700 0.12233 1.17434 0.81418 0.73339 0.62568 0.79266 0.90441 0.93153 0.03489 0.13453 0.22845 1.17434 0.81416 0.73149 0.64303 0.79687 0.88634 0.94412 0.05130 0.15054 0.19675 1.17440 0.81392 0.75519 0.40514 0.77774 0.89715 0.90918 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-0.374058 -0.388942 0.468288 0.489301 -0.325949 -0.323039 -0.346579 -0.462176 -0.420266 -0.375556 -0.674081 -0.671203 -0.239093 -0.226989 -0.243901 -0.232455 -0.234461 -0.243910 0.197822 0.229171 0.181994 0.240295 0.267682 0.225827 0.175995 0.203845 0.187060 0.202418 0.186453 0.281481 0.229935 0.344384 0.245931 0.254585 0.208144 0.227995 0.203981 0.212361 0.227578 0.203789 0.224520 0.222596 0.226242 0.224591 0.220352 0.224605 0.00000 -4.47697071e-01 2.91451486e-01 -3.51844255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1379 0.7408 -0.8943 1.6259 -139.3715 -133.6062 -129.4419 9.9959 7.1638 -5.5061 -5.2316 0.5336 4.6980 9.9959 7.1638 -5.5061 25.6451 18.4020 -10.8009 41.9877 -6.2426 30.0603 15.7236 26.5747 11.0332 -12.9302 -8451.0102 -2736.2182 -1627.4949 -62.7834 85.4448 -138.9876 -187.5071 7.1870 -202.1509 -1899.8435 -1688.7207 -774.9056 -140.5190 42.6229 -4.4734 0 -962.3105708 4.973E-9 1.241E-5 -3.8895765,0.3967411,3.4928354,7.4317061,5.3261442,-4.0936789 C01 [X(C20H28N2O1)] -0.4476971 0.2914515 -0.3518443 @ -0.000024066 -0.000021264 -0.000041422 -0.000002228 0.000006540 0.000009588 0.000009941 -0.000010625 0.000004501 -0.000030045 0.000015511 0.000023677 0.000056525 -0.000002570 0.000044187 -0.000011249 -0.000018251 0.000007977 -0.000026481 0.000016600 -0.000010903 0.000002835 -0.000016094 -0.000025065 -0.000008573 0.000019048 -0.000009510 0.000011359 -0.000006223 0.000026295 0.000019833 0.000003783 -0.000036064 0.000002594 0.000002256 0.000034315 -0.000004776 0.000001102 -0.000020113 -0.000005426 0.000021445 -0.000018927 -0.000007941 -0.000008088 -0.000006965 -0.000004304 0.000006996 0.000007856 0.000009734 0.000012368 0.000005551 0.000005813 -0.000007000 0.000000058 -0.000006475 0.000013106 -0.000001044 -0.000002372 0.000006334 0.000003387 0.000009254 -0.000006120 0.000019927 -0.000002274 -0.000007923 0.000009943 0.000009209 0.000004545 0.000005806 -0.000008820 0.000012150 -0.000024418 -0.000002768 0.000003161 0.000004753 0.000011052 0.000010413 0.000001776 -0.000002271 0.000011523 -0.000001426 0.000010177 -0.000012137 -0.000009711 0.000003686 -0.000001790 0.000006083 0.000007247 -0.000012957 -0.000000944 -0.000005033 -0.000002805 -0.000001217 -0.000002070 -0.000013669 -0.000008018 0.000002084 -0.000005755 0.000008906 -0.000002647 -0.000003753 0.000002316 -0.000002516 -0.000002880 -0.000008534 -0.000004547 0.000000041 0.000002835 0.000006401 -0.000008240 -0.000004615 -0.000002517 -0.000002682 0.000004955 0.000003787 0.000003937 0.000009369 0.000000920 0.000001763 -0.000016362 -0.000005862 -0.000008144 -0.000006878 0.000002188 -0.000009350 -0.000003012 -0.000008492 0.000000028 0.000004216 -0.000000637 -0.000007895 0.000001617 -0.000000619 -0.000004397 0.000001447 -0.000008274 0.000008154 -0.000000391 0.000002830 0.000001474 -0.000000997 -0.000003589 0.000004976 -0.000004573 0.000001254 0.000003459 0.000003549 0.000005730 0.000002831 0.000002824 0.000002418 0.000007068 0.000003395 284.2267999999998 AuxInfo=1/0/N:16,17,10,11,20,23,18,19,21,22,12,13,14,15,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:51ONNCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s3s6;s4;s5;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s18s19;s14;s15;s21s22;s4;s5;s6;s6;s2;s7;s7;s10;s10;s11;s11;s12;s13;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000223865 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:16,17,10,11,20,23,18,19,21,22,12,13,14,15,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:51ONNCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s3s6;s4;s5;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s18s19;s14;s15;s21s22;s4;s5;s6;s6;s2;s7;s7;s10;s10;s11;s11;s12;s13;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3100.inp" -scrdir="/scratch/" chk=000223865-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 000223865 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 16 14 14 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 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 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 2 2 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 (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| 0.000400 0.000064 0.060167 0.024198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.862687e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1898.6916782914 286 664 286 85 85 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 51 51 51 1.00e+00 60 F C20H28N2O 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 0 284.2267999999998 AuxInfo=1/0/N:16,17,10,11,20,23,18,19,21,22,12,13,14,15,6,7,8,9,4,5,2,3,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:51ONNCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s2;s3s6;s4;s5;s3;s3;s8;s8;s9;s9;s10;s11;s12;s13;s18s19;s14;s15;s21s22;s4;s5;s6;s6;s2;s7;s7;s10;s10;s11;s11;s12;s13;s1;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3106400 0.1403341 0.1226068 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= 18915 NPrTT= 94962 LenC2= 16279 LenP2D= 49898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.14D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 278 278 279 279 279 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -961.892834755452 -962.020765083013 -0.127930327561 -962.290931012102 -0.270165929089 -962.299655291803 -0.008724279702 -962.309665686179 -0.010010394376 -962.310340366064 -0.000674679885 -962.310378376609 -0.000038010545 -962.310384334233 -0.000005957624 -962.310515816739 -0.000131482507 -962.310515991052 -0.000000174313 -962.310516272471 -0.000000281419 -962.310516516694 -0.000000244223 -962.310516526932 -0.000000010238 -962.310516527716 -0.000000000785 -962.310516527866 -0.000000000150 -962.310516527834 0.000000000032 -962.310516528 16 9.572106437922e+02 -6.034968618544e+03 2.216755779933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037031. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.45D+02 7.10D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 6.83D+01 1.67D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 2.21D-01 4.78D-02. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 4.61D-05 4.92D-04. 78 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.16D-08 7.85D-06. 3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.18D-12 9.36D-08. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 5.61D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 696 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.020 20.018 237.986 23.343 -7.465 220.127 322.972 63.704 433.568 50.373 -22.054 423.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6203.200S Sun Dec 3 02:30:36 2017 -18.77088 -13.97922 -13.97546 -9.96143 -9.93826 -9.91409 -9.91224 -9.91115 -9.90865 -9.90846 -9.90669 -9.90433 -9.90311 -9.90265 -9.90099 -9.89746 -9.89714 -9.89655 -9.89606 -9.89425 -9.89325 -9.87838 -9.87591 -0.93891 -0.83293 -0.82052 -0.77105 -0.76721 -0.70901 -0.68057 -0.68018 -0.67034 -0.66802 -0.66389 -0.63735 -0.61277 -0.57372 -0.55368 -0.54964 -0.54234 -0.53778 -0.52222 -0.50838 -0.49820 -0.46267 -0.45766 -0.44924 -0.43637 -0.42552 -0.41941 -0.41422 -0.40231 -0.39671 -0.39173 -0.38293 -0.38183 -0.37512 -0.37381 -0.36774 -0.36483 -0.36153 -0.35487 -0.34698 -0.33405 -0.32737 -0.32311 -0.31933 -0.31110 -0.30863 -0.30622 -0.30205 -0.30086 -0.29431 -0.29282 -0.29076 -0.28205 -0.28099 -0.27962 -0.23822 -0.22341 -0.21799 -0.21191 -0.20893 -0.16833 -0.15331 -0.03771 -0.03462 -0.02966 -0.02487 0.03068 0.07747 0.07973 0.08432 0.08931 0.09432 0.10161 0.10409 0.10734 0.11349 0.11944 0.12216 0.12693 0.12861 0.13141 0.13614 0.13962 0.14037 0.14191 0.14812 0.15059 0.15146 0.15529 0.16631 0.17081 0.17326 0.17407 0.18048 0.18137 0.18463 0.18614 0.19209 0.19259 0.19614 0.19849 0.20279 0.21239 0.21821 0.22179 0.22393 0.22733 0.23449 0.23733 0.24424 0.25181 0.26885 0.27180 0.27451 0.27598 0.27750 0.28337 0.28532 0.29365 0.29604 0.30486 0.31033 0.31734 0.32304 0.33009 0.33208 0.33728 0.33989 0.35076 0.35210 0.35761 0.36264 0.36492 0.36953 0.37222 0.37547 0.37743 0.38530 0.38962 0.39314 0.39807 0.40188 0.40468 0.41022 0.41335 0.42182 0.42802 0.43020 0.43474 0.44764 0.45274 0.45362 0.45874 0.46578 0.47244 0.47436 0.48606 0.49602 0.50183 0.50482 0.52290 0.52828 0.53334 0.55374 0.57184 0.57622 0.58894 0.61012 0.61450 0.62060 0.62961 0.63147 0.64116 0.65567 0.66291 0.67173 0.69041 0.70612 0.71815 0.73513 0.74085 0.75107 0.76024 0.77487 0.81283 0.81797 0.83217 0.83644 0.87026 0.89834 0.90110 0.90543 0.91918 0.92295 0.92570 0.92723 0.93848 0.94361 0.96299 0.97128 0.97375 0.98378 1.00007 1.02557 1.03081 1.03458 1.04217 1.05483 1.05756 1.06676 1.08135 1.08496 1.09565 1.10408 1.10811 1.11633 1.12435 1.13638 1.14817 1.16202 1.17700 1.18712 1.19046 1.20346 1.21870 1.24698 1.27778 1.28605 1.31865 1.32463 1.34597 1.37754 1.37830 1.40579 1.42702 1.49932 1.52218 1.52912 1.61075 1.75684 22.30962 22.36329 22.50863 22.53041 22.55543 22.56031 22.56153 22.57149 22.57403 22.62496 22.63503 22.64863 22.65242 22.65726 22.67356 22.68833 22.69696 22.71161 22.78739 22.79414 31.54722 31.55904 41.52052 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 O N N 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 -0.453663 -0.347124 -0.102652 -0.232120 -0.321024 -0.373837 -0.389003 0.468213 0.489090 -0.325954 -0.322834 -0.346345 -0.462230 -0.420168 -0.375533 -0.673984 -0.671369 -0.239194 -0.226922 -0.243896 -0.232466 -0.234465 -0.243939 0.197826 0.229101 0.181925 0.240258 0.267662 0.225861 0.175965 0.203828 0.187089 0.202369 0.186447 0.281454 0.229952 0.344391 0.245913 0.254588 0.208109 0.227962 0.203962 0.212404 0.227609 0.203813 0.224555 0.222579 0.226236 0.224608 0.220343 0.224610 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 O N N C C C C C C C C C C C C C C C C C C C C -0.109272 -0.079463 -0.102652 -0.034295 -0.091923 0.048345 0.012823 0.468213 0.489090 0.064963 0.065982 -0.064891 -0.232278 -0.174255 -0.120945 -0.033951 -0.027542 -0.014639 -0.004342 -0.017660 -0.007857 -0.014122 -0.019329 0.00000 -4.31546203e-01 2.00001926e-01 -4.27809001e-01 2.21020162e+02 2.00175695e+01 2.37985515e+02 2.33427566e+01 -7.46544831e+00 2.20127061e+02 -14.1725 -10.5060 -0.0008 -0.0004 -0.0003 5.4161 8.0376 17.0013 23.5292 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.5719 15.9320 23.3486 34.0443 43.7052 53.7309 66.8939 70.3640 82.6610 97.6877 105.3415 138.6455 169.2597 192.5365 213.4250 223.0414 228.8552 236.4278 247.6245 279.6999 288.4427 301.7853 338.3576 349.3655 386.7796 404.1092 408.8796 413.1617 442.9567 459.7333 484.3532 500.6529 524.5522 569.9750 615.3056 616.1721 622.4817 685.2430 702.5545 709.4675 714.4315 739.9836 750.5043 773.4861 789.4367 792.8833 794.2070 807.7073 851.8562 858.5181 863.1819 913.7374 921.4890 932.7323 956.3804 974.2376 980.8825 984.2670 989.9601 990.7351 991.3680 995.9195 1007.9917 1023.7655 1027.7420 1041.5055 1054.2334 1072.7409 1074.7542 1081.5276 1084.5049 1086.8265 1091.4064 1124.6599 1141.9085 1154.9050 1164.8255 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