Gaussian 09 GINC-KIMIK2021 CBGUSER 000029281 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 341.22200959999975 0 1 AuxInfo=1/0/N:25,26,9,7,11,20,8,12,23,18,22,17,19,21,10,15,13,16,14,24,1,2,3,5,6,4/E:(1,2)(21,22,23)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2/rA:51FFFON2NCCCC3CCC3C3C3C3CC3C3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s11;s5s10s12;s4s10;s14;s5s15;s4;s15;s16;s17;s19;s6s20;s18s21;s1s2s3s21;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s17;s17;s18;s20;s20;s19;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19015.inp" -scrdir="/scratch/" chk=000029281.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029281 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 19 19 19 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 18.9984033 18.9984033 18.9984033 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 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 15 15 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 25 25 25 26 26 26 24 24 24 14 17 13 16 22 25 26 8 9 29 30 10 27 28 11 31 32 13 14 12 33 34 13 35 36 15 16 18 19 20 37 38 23 39 21 42 22 40 41 23 24 43 44 45 46 47 48 49 50 51 1.366 1.366 1.3649 1.3686 1.4234 1.3598 1.3447 1.4579 1.4873 1.4643 1.5289 1.5281 1.097 1.0975 1.504 1.0951 1.0976 1.5283 1.0972 1.0971 1.392 1.3974 1.5276 1.0974 1.097 1.5056 1.0966 1.0979 1.4003 1.4052 1.4058 1.3924 1.5227 1.0961 1.0965 1.3917 1.0872 1.3971 1.0892 1.5254 1.0976 1.0955 1.3891 1.4913 1.0977 1.0975 1.0861 1.0935 1.0963 1.0953 1.0956 1.0958 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 14 13 22 22 25 8 8 8 9 9 29 7 7 7 10 10 27 7 7 7 11 11 31 8 8 13 9 9 9 12 12 33 11 11 11 13 13 35 5 5 10 4 4 10 14 14 16 5 5 15 4 4 4 20 20 37 15 15 23 16 16 21 17 17 17 22 22 40 19 19 23 6 6 6 20 20 43 18 18 21 1 1 1 2 2 3 6 6 6 46 46 47 6 6 6 49 49 50 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 17 16 25 26 26 9 29 30 29 30 30 10 27 28 27 28 28 11 31 32 31 32 32 13 14 14 12 33 34 33 34 34 13 35 36 35 36 36 10 12 12 10 15 15 16 18 18 15 19 19 20 37 38 37 38 38 23 39 39 21 42 42 22 40 41 40 41 41 23 24 24 20 43 44 43 44 44 21 45 45 2 3 21 3 21 21 46 47 48 47 48 48 49 50 51 50 51 51 116.7971 119.4931 111.5888 110.5718 111.2271 113.9812 110.7416 107.9568 109.9834 107.2792 106.5484 113.0248 108.0016 110.4712 111.4386 108.9032 104.6818 114.8897 108.0991 109.5709 108.1008 109.5706 106.2376 122.7256 120.1676 117.1067 113.7618 107.3377 110.0305 107.9953 110.7669 106.6184 113.0718 111.2613 108.051 109.8005 108.3443 106.0072 122.8495 115.4864 121.6641 119.7192 119.3106 120.9691 117.8815 121.7639 120.3546 121.6993 120.1564 118.1443 108.8634 109.9535 110.0687 109.8807 109.9039 108.1631 120.4142 121.5747 118.0093 121.6065 119.2362 119.1572 111.5247 109.329 106.7463 110.6541 112.1621 106.2007 119.9589 119.9625 120.0787 110.3063 111.152 109.6719 110.1193 108.2988 107.1993 119.5215 119.1507 121.3277 105.1 105.5494 113.6315 105.5611 113.5945 112.6277 111.5922 109.8623 111.7691 105.5359 109.7209 108.1168 110.7249 111.9416 110.4991 108.5108 106.5975 108.3831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 17 17 14 14 14 16 16 13 13 25 25 25 26 26 26 22 22 22 26 26 26 22 22 22 25 25 25 9 9 9 29 29 29 30 30 30 8 8 8 29 29 29 30 30 30 7 7 27 27 28 28 7 7 7 31 31 31 32 32 32 8 8 14 14 8 8 13 13 9 9 9 33 33 33 34 34 34 11 11 35 35 36 36 4 4 10 10 14 14 18 18 14 14 16 16 5 5 15 15 4 4 4 37 37 37 38 38 38 15 15 39 39 16 16 42 42 17 17 17 40 40 40 41 41 41 19 19 24 24 19 19 19 23 23 23 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 14 14 17 17 17 13 13 16 16 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 10 15 20 37 38 10 12 15 19 20 43 44 20 43 44 46 47 48 46 47 48 49 50 51 49 50 51 10 27 28 10 27 28 10 27 28 11 31 32 11 31 32 11 31 32 13 14 13 14 13 14 12 33 34 12 33 34 12 33 34 5 12 5 12 4 15 4 15 13 35 36 13 35 36 13 35 36 5 10 5 10 5 10 16 18 16 18 5 19 5 19 23 39 23 39 21 42 21 42 22 40 41 22 40 41 22 40 41 21 45 21 45 23 24 23 24 6 43 44 6 43 44 6 43 44 18 45 18 45 1 2 3 1 2 3 89.6046 -90.0064 179.1736 -60.405 58.6534 -0.1768 179.8617 -0.0576 179.9764 -61.439 61.0025 179.3638 174.1994 -63.3591 55.0022 70.935 -172.3695 -52.3513 -165.072 -48.3765 71.6418 -58.4457 62.7778 -176.3188 176.9861 -61.7904 59.113 -79.1221 157.1201 43.1808 45.5178 -78.24 167.8207 161.8063 38.0485 -75.8908 65.4253 -173.7796 -58.4131 -59.6188 61.1763 176.5427 -175.1191 -54.3239 61.0425 63.3013 -116.8575 -174.8529 4.9883 -59.8742 119.967 -65.6237 174.9658 59.3259 173.5821 54.1716 -61.4682 58.2148 -61.1956 -176.8355 -179.7923 0.1668 0.3619 -179.679 0.2236 179.8279 -179.9265 -0.3222 80.0354 -44.0778 -160.0559 -160.9285 74.9582 -41.0199 -44.5195 -168.6327 75.3892 116.0004 -63.9615 -119.0907 60.9474 -3.7401 176.298 179.716 -0.2323 0.11 -179.8383 0.088 -179.9454 -179.963 0.0037 179.9363 -0.5607 -0.0107 179.4923 179.9731 -0.0382 0.006 179.9946 179.3682 56.6735 -57.8022 58.9019 -63.7928 -178.2685 -60.0102 177.2952 62.8195 0.0081 179.909 -179.5124 0.3886 -0.0087 179.9833 -179.9973 -0.0054 -179.1042 57.8495 -59.0758 -57.1717 179.782 62.8566 61.2198 -61.8265 -178.7519 0.0015 -179.8972 -179.9904 0.1108 -179.9877 -59.8952 60.0527 0.0042 120.0968 -119.9554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 296 306 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= 21321 NPrTT= 108501 LenC2= 17125 LenP2D= 52161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.27D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00132 0.00235 0.00452 0.00535 0.00612 0.00653 0.00672 0.00841 0.00954 0.01073 0.01432 0.01602 0.01811 0.01833 0.02026 0.02082 0.02116 0.02151 0.02166 0.02178 0.02217 0.02244 0.02333 0.02392 0.02457 0.02697 0.03154 0.03776 0.03966 0.04406 0.04550 0.04717 0.04761 0.04920 0.04947 0.05355 0.05520 0.05607 0.05648 0.05970 0.06330 0.06925 0.07063 0.07230 0.07325 0.07526 0.08111 0.08274 0.08644 0.08733 0.08830 0.09473 0.09563 0.09692 0.10175 0.10433 0.11148 0.11530 0.11873 0.12540 0.12776 0.12892 0.13674 0.14208 0.14916 0.15828 0.15922 0.15971 0.16016 0.16024 0.16062 0.16082 0.16096 0.16587 0.17657 0.18621 0.19580 0.21793 0.21964 0.22288 0.22615 0.23316 0.23461 0.23972 0.24623 0.24730 0.24848 0.25009 0.25048 0.25581 0.26134 0.27681 0.28172 0.29022 0.29267 0.29537 0.29804 0.30141 0.30474 0.31110 0.31872 0.33284 0.33741 0.33902 0.33930 0.33951 0.33968 0.33972 0.33979 0.34007 0.34008 0.34014 0.34038 0.34048 0.34080 0.34103 0.34134 0.34157 0.34172 0.34196 0.34235 0.34295 0.34385 0.34710 0.34881 0.35126 0.35183 0.35391 0.35876 0.37058 0.38879 0.40056 0.42024 0.42595 0.43757 0.44385 0.44986 0.46054 0.46314 0.47103 0.48211 0.49323 0.50541 0.50645 0.53140 0.54644 RFO step: Lambda=-6.63418453D-09. 1 2 0.00104598 0.00000061 0.00000036 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.69411 2.66447 2.69298 2.67278 2.81764 2.55359 2.62145 2.79907 2.79263 2.79328 2.94417 2.92270 2.09596 2.09364 2.86629 2.08613 2.09651 2.92273 2.09478 2.09861 2.74190 2.65223 2.94198 2.09269 2.09393 2.86891 2.09779 2.08422 2.71641 2.72831 2.70430 2.69973 2.88899 2.09705 2.09819 2.63320 2.06755 2.63822 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1.16283 -0.99081 1.12005 -3.05722 3.05932 -1.11300 0.99291 -1.37733 2.77949 0.75885 0.78147 -1.34490 2.91765 2.79940 0.67303 -1.34761 1.07877 -3.06423 -1.05369 -1.07603 1.06415 3.07469 -3.10052 -0.96034 1.05021 1.13588 -2.00791 -3.00593 0.13347 -0.98894 2.15046 -1.09873 3.08329 1.06040 3.04465 0.94349 -1.07941 1.03337 -1.06780 -3.09069 3.13739 -0.02408 -0.00209 3.11962 -0.02018 -3.11717 3.11931 0.02231 1.39864 -0.75292 -2.79900 -2.77988 1.35174 -0.69434 -0.76904 -2.92060 1.31651 2.01870 -1.10446 -2.12685 1.03318 -0.09897 3.06106 -3.12320 0.00515 -0.02503 3.10333 0.00807 -3.13560 -3.12082 0.01870 3.13862 -0.02745 -0.01653 3.10059 3.13244 -0.00531 -0.00717 3.13827 -3.08345 1.09794 -0.94639 1.11816 -0.98365 -3.02798 -1.00057 -3.10237 1.13649 0.00270 3.13620 -3.11391 0.01958 -0.00676 -3.14147 3.13083 -0.00388 -2.93619 1.16717 -0.86170 -0.82583 -3.00566 1.24866 1.23773 -0.94210 -2.97097 0.00916 -3.12441 -3.13913 0.01049 -2.12120 -0.01199 2.09894 1.02708 3.13629 -1.03596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000004 0.005256 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.446196e-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 R53 1 2 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 15 15 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 25 25 25 26 26 26 24 24 24 14 17 13 16 22 25 26 8 9 29 30 10 27 28 11 31 32 13 14 12 33 34 13 35 36 15 16 18 19 20 37 38 23 39 21 42 22 40 41 23 24 43 44 45 46 47 48 49 50 51 1.4257 1.41 1.4251 1.4144 1.491 1.3513 1.3872 1.4812 1.4778 1.4781 1.558 1.5466 1.1091 1.1079 1.5168 1.1039 1.1094 1.5466 1.1085 1.1105 1.451 1.4035 1.5568 1.1074 1.1081 1.5182 1.1101 1.1029 1.4375 1.4438 1.4311 1.4286 1.5288 1.1097 1.1103 1.3934 1.0941 1.3961 1.093 1.5448 1.1051 1.1053 1.4339 1.4999 1.1241 1.1086 1.0945 1.1028 1.1043 1.1209 1.1048 1.1204 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 14 13 22 22 25 8 8 8 9 9 29 7 7 7 10 10 27 7 7 7 11 11 31 8 8 13 9 9 9 12 12 33 11 11 11 13 13 35 5 5 10 4 4 10 14 14 16 5 5 15 4 4 4 20 20 37 15 15 23 16 16 21 17 17 17 22 22 40 19 19 23 6 6 6 20 20 43 18 18 21 1 1 1 2 2 3 6 6 6 46 46 47 6 6 6 49 49 50 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 17 16 25 26 26 9 29 30 29 30 30 10 27 28 27 28 28 11 31 32 31 32 32 13 14 14 12 33 34 33 34 34 13 35 36 35 36 36 10 12 12 10 15 15 16 18 18 15 19 19 20 37 38 37 38 38 23 39 39 21 42 42 22 40 41 40 41 41 23 24 24 20 43 44 43 44 44 21 45 45 2 3 21 3 21 21 46 47 48 47 48 48 49 50 51 50 51 51 114.5352 118.5455 113.3012 111.628 111.627 114.4611 109.3816 108.0188 109.809 108.2847 106.5711 114.5231 109.7325 108.2511 108.1514 109.4457 106.4368 115.5422 108.746 108.5353 108.7874 108.575 106.2636 121.2996 121.1558 117.5445 114.753 108.1737 110.1336 107.8103 109.2115 106.4 114.2391 108.6021 109.7746 110.0708 106.4722 107.4695 123.4418 115.8675 120.6816 120.927 118.2263 120.799 117.0445 123.3792 119.572 122.6061 118.2059 119.1879 107.2674 109.0815 108.9527 111.3235 111.7289 108.4308 120.3916 118.7958 120.7974 119.9755 118.0107 122.0134 111.1911 109.6705 108.4023 108.838 111.1319 107.5312 121.0319 120.8873 118.0796 112.8129 111.6922 107.155 109.2922 108.9406 106.7114 119.8316 120.5324 119.6344 106.3487 104.9678 112.3886 106.3743 113.6493 112.4738 110.5208 109.277 113.0679 107.5927 108.206 108.0007 109.7195 113.4921 109.5672 108.0234 107.9884 107.889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 17 17 14 14 14 16 16 13 13 25 25 25 26 26 26 22 22 22 26 26 26 22 22 22 25 25 25 9 9 9 29 29 29 30 30 30 8 8 8 29 29 29 30 30 30 7 7 27 27 28 28 7 7 7 31 31 31 32 32 32 8 8 14 14 8 8 13 13 9 9 9 33 33 33 34 34 34 11 11 35 35 36 36 4 4 10 10 14 14 18 18 14 14 16 16 5 5 15 15 4 4 4 37 37 37 38 38 38 15 15 39 39 16 16 42 42 17 17 17 40 40 40 41 41 41 19 19 24 24 19 19 19 23 23 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 17 17 17 13 13 16 16 22 22 22 22 22 22 25 25 25 25 25 25 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 10 15 20 37 38 10 12 15 19 20 43 44 20 43 44 46 47 48 46 47 48 49 50 51 49 50 51 10 27 28 10 27 28 10 27 28 11 31 32 11 31 32 11 31 32 13 14 13 14 13 14 12 33 34 12 33 34 12 33 34 5 12 5 12 4 15 4 15 13 35 36 13 35 36 13 35 36 5 10 5 10 5 10 16 18 16 18 5 19 5 19 23 39 23 39 21 42 21 42 22 40 41 22 40 41 22 40 41 21 45 21 45 23 24 23 24 6 43 44 6 43 44 6 43 44 18 45 18 45 1 2 3 1 2 90.0206 -92.4726 178.9361 -60.3692 57.828 -0.8392 -179.7481 0.6487 -179.2305 -64.5371 59.0403 175.5705 168.4172 -68.0054 48.5248 61.053 179.2695 -60.4135 -171.9008 -53.6842 66.6327 -56.7691 64.1735 -175.1657 175.2829 -63.7745 56.8863 -78.915 159.2538 43.48 44.7752 -77.056 167.1702 160.3929 38.5617 -77.2121 61.8111 -175.5652 -60.3694 -61.6499 60.9738 176.1696 -177.6441 -55.0204 60.1754 65.076 -115.047 -172.2332 7.6439 -56.6682 123.2089 -62.9528 176.6592 60.7557 174.4456 54.0575 -61.846 59.2066 -61.1815 -177.085 179.7661 -1.3754 -0.1152 178.7432 -1.1599 -178.6025 178.7216 1.2791 80.1375 -43.1368 -160.3692 -159.2739 77.4518 -39.7806 -44.0605 -167.3348 75.4328 115.6573 -63.2841 -121.8659 59.1927 -5.6777 175.381 -178.9482 0.2905 -1.4381 177.8006 0.4653 -179.6567 -178.8038 1.0743 179.831 -1.5709 -0.9487 177.6495 179.47 -0.3083 -0.4135 179.8082 -176.6584 62.9197 -54.2136 64.0772 -56.3447 -173.478 -57.3171 -177.7389 65.1277 0.1554 179.69 -178.4144 1.1203 -0.386 -179.9865 179.3832 -0.2174 -168.1974 66.9071 -49.3386 -47.2851 -172.1806 71.5737 70.9495 -53.946 -170.1917 0.5245 -179.0144 -179.864 0.5971 -121.4957 -0.6497 120.2947 58.8922 179.7382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.22200959999975 AuxInfo=1/0/N:25,26,9,7,11,20,8,12,23,18,22,17,19,21,10,15,13,16,14,24,1,2,3,5,6,4/E:(1,2)(21,22,23)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2/rA:51FFFON2NCCCC3CCC3C3C3C3CC3C3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s11;s5s10s12;s4s10;s14;s5s15;s4;s15;s16;s17;s19;s6s20;s18s21;s1s2s3s21;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s17;s17;s18;s20;s20;s19;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1976447 0.1119064 0.0751645 -13.99324 -10.14542 -9.97488 -9.95846 -9.94763 -9.94589 -9.93897 -9.92610 -9.92395 -9.92353 -9.92273 -9.92149 -9.92036 -9.91100 -9.90960 -9.90408 -9.89941 -9.89851 -9.89430 -9.89387 -9.89295 -1.21848 -1.12466 -1.12123 -0.99886 -0.88725 -0.84959 -0.80895 -0.77188 -0.75530 -0.72537 -0.71609 -0.71111 -0.68337 -0.66320 -0.64489 -0.64215 -0.62146 -0.59936 -0.58327 -0.57463 -0.55998 -0.54393 -0.52884 -0.52548 -0.52425 -0.52218 -0.51496 -0.49123 -0.48233 -0.46191 -0.45008 -0.44135 -0.43346 -0.42423 -0.41808 -0.41327 -0.40949 -0.40314 -0.39883 -0.39653 -0.39461 -0.39269 -0.38281 -0.38073 -0.37158 -0.37059 -0.36375 -0.35800 -0.35660 -0.35592 -0.34744 -0.34313 -0.33960 -0.33525 -0.33185 -0.32956 -0.32859 -0.31970 -0.31379 -0.30625 -0.30202 -0.30043 -0.29373 -0.28588 -0.27943 -0.26924 -0.24080 -0.23719 -0.21417 -0.20495 -0.16689 -0.09772 -0.05908 -0.02513 0.01823 0.05570 0.06372 0.06627 0.07034 0.08153 0.08829 0.09235 0.09982 0.10295 0.10573 0.11073 0.11271 0.11608 0.12395 0.12557 0.12751 0.13002 0.13559 0.14261 0.14601 0.14804 0.14873 0.15131 0.15859 0.16448 0.16805 0.17341 0.17403 0.17745 0.18307 0.18423 0.18939 0.19692 0.19943 0.20374 0.20717 0.20937 0.21704 0.22057 0.22221 0.22937 0.23186 0.23656 0.24100 0.24431 0.24541 0.25536 0.25738 0.26128 0.26655 0.27092 0.28098 0.28229 0.28388 0.29107 0.29426 0.30063 0.30244 0.30433 0.31187 0.31505 0.32092 0.32592 0.33057 0.34118 0.34576 0.34727 0.34992 0.35495 0.36134 0.36688 0.37237 0.37564 0.38078 0.38599 0.38805 0.39450 0.40119 0.40810 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-0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00071 0.00006 0.00015 0.00017 0.00009 0.00006 0.00007 0.00007 0.00055 0.00015 0.00007 0.00011 0.00010 -0.00120 0.00301 -0.00001 0.00006 0.00098 0.00003 0.00006 0.00000 -0.00014 0.00043 -0.00002 0.00029 -0.00108 0.00152 -0.00094 0.00074 0.00158 -0.00312 -0.00326 0.00025 0.00240 -0.00215 -0.00374 -0.00816 -0.00349 -0.00020 -0.00848 0.01419 -0.00527 0.00233 -0.01756 -0.00368 -0.00004 -0.00866 -0.00471 -0.00085 -0.00348 0.00013 -0.00278 -0.00331 0.01085 0.00308 -0.02330 -0.03795 0.05883 -0.00552 0.02027 -0.02129 0.01749 -0.00789 0.00269 -0.00696 -0.00310 0.00122 0.00398 -0.01800 -0.06555 0.00355 -0.01383 -0.00354 -0.00170 -0.03432 0.02057 -0.05388 -0.10258 0.06527 0.07496 -0.01379 0.07101 0.01440 0.00861 -0.00475 0.00370 0.00194 -0.00100 -0.00080 -0.00638 0.00502 -0.07101 0.00341 -0.00147 -0.00440 0.00635 0.14407 -0.10617 0.10676 -0.46332 -0.06962 0.03577 0.13221 0.06468 0.07587 -0.32941 -0.14675 -0.20204 -0.00628 -0.00513 -0.08079 -0.04556 0.25269 -0.04332 -0.18142 0.77407 0.01646 -0.01494 -0.52020 0.27712 -0.46528 0.46220 -0.23106 0.33356 0.46942 -0.08890 -0.02696 0.39922 -0.13072 0.18459 -1.04709 0.15864 0.19223 -0.12193 -0.07457 -0.38823 0.11593 0.46577 0.34076 0.22439 -0.30877 0.74627 0.63649 0.63675 0.39569 -0.17327 -0.23116 0.23648 -0.02078 -0.12805 0.10924 0.13816 0.09982 0.03180 -0.21696 -0.01649 0.17705 0.22135 0.10839 0.21485 0.35685 -0.29468 -0.64270 -0.64107 -0.07607 0.21691 0.65185 0.18602 -0.68256 0.64576 0.15672 0.08575 0.11644 -0.15596 -0.04939 -0.07042 -0.20571 -0.13095 0.01253 -0.02573 0.38290 0.10792 -0.30570 -0.33772 0.04855 0.27539 0.28845 0.83001 -0.59725 0.20086 -0.22624 -0.25574 0.49956 0.17190 0.06911 0.04567 -0.17766 -0.12467 0.14438 0.05230 0.13730 0.00772 -0.12960 0.16207 0.04097 0.55357 0.25547 -0.00251 -0.21400 -0.10619 -0.02879 0.11014 0.04712 -0.03899 0.10058 0.62839 0.21628 0.00277 -0.12033 -0.11491 0.02800 0.40094 -0.43700 -1.23799 -0.40994 -0.30085 0.39113 -0.23029 0.07368 -0.14535 0.13390 -0.07767 -0.08986 -0.03456 0.01217 0.01100 -0.59378 0.11511 -0.59610 0.63861 -0.39300 0.38040 0.13867 -0.12327 0.03630 0.08544 0.19685 -0.03837 -0.62808 0.27050 1.82414 0.07056 0.32898 -0.42324 0.45630 -0.07420 -0.37049 0.13630 -0.15996 -0.12512 -1.04132 0.13604 -0.44189 0.22389 -0.15193 -0.07163 0.02998 0.05324 -0.09060 0.05175 0.20961 -0.02953 0.05112 -0.08090 0.10445 0.04711 -0.00287 0.00116 -0.00069 -0.01544 0.00768 0.00189 -0.04995 -0.01224 -0.03021 0.00156 0.00000 -0.13737 0.00600 0.00448 0.00627 -0.03126 0.01642 0.00132 0.00571 0.00649 0.00199 0.00037 0.00151 0.05121 -0.00061 0.00204 -0.00003 0.00007 0.00011 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 1 -6.3117 1.1016 -1.0043 6.4853 -173.0256 -140.5373 -156.3291 9.9454 7.7063 -0.0461 -16.3949 16.0934 0.3015 9.9454 7.7063 -0.0461 -25.8778 17.7101 10.3778 -35.1460 14.2058 -20.9516 23.8177 3.4825 14.0920 -10.0409 -11009.5580 -6105.7632 -607.5738 263.9043 165.5710 -28.8257 -3.5299 -38.0586 15.2380 -2763.1877 -1874.2740 -1145.0882 7.8702 -16.6969 -56.6593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.22200959999975 AuxInfo=1/0/N:25,26,9,7,11,20,8,12,23,18,22,17,19,21,10,15,13,16,14,24,1,2,3,5,6,4/E:(1,2)(21,22,23)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2/rA:51FFFON2NCCCC3CCC3C3C3C3CC3C3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s11;s5s10s12;s4s10;s14;s5s15;s4;s15;s16;s17;s19;s6s20;s18s21;s1s2s3s21;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s17;s17;s18;s20;s20;s19;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1935593 0.1060531 0.0722122 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= 288 289 290 290 291 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 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 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 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= 21321 NPrTT= 108501 LenC2= 16919 LenP2D= 51335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.61D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 288 288 290 291 291 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1259.33842492705 -1259.50940291931 -0.170977992257 -1259.77126820662 -0.261865287308 -1259.76952006875 0.001748137867 -1259.79979949332 -0.030279424572 -1259.80287316776 -0.003073674441 -1259.80301928578 -0.000146118016 -1259.80306215936 -0.000042873580 -1259.80306592377 -0.000003764414 -1259.80326928394 -0.000203360171 -1259.80328154275 -0.000012258809 -1259.80328039111 0.000001151641 -1259.80328178748 -0.000001396366 -1259.80328179470 -0.000000007223 -1259.80328179695 -0.000000002250 -1259.80328179704 -0.000000000092 -1259.80328179702 0.000000000028 -1259.80328179699 0.000000000022 -1259.80328180 18 1.255649108939e+03 -7.660179053463e+03 2.788213775310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. -2.48320873e+00 4.33392354e-01 -3.95102547e-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 9 9 9 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 -0.008985486 -0.042090929 0.005564294 0.012794103 0.012598736 -0.043035820 0.031475560 0.016865286 0.031093185 -0.005405276 -0.008963202 0.032687976 0.002317155 0.038282786 -0.003773353 -0.007573881 -0.006305842 0.010036678 -0.005931633 0.009856505 0.001218469 -0.000525774 -0.003478295 0.002609537 -0.002284753 0.000196922 -0.009188120 -0.028127078 -0.018158733 0.011019318 -0.005622875 0.009376121 0.001687553 0.011205621 -0.002513048 -0.002231840 0.040624488 0.012804369 -0.006177461 -0.004828495 0.020261291 -0.004125199 -0.012400907 -0.019140902 0.004620550 0.000619311 -0.003417990 0.000457823 -0.018197689 -0.007663619 -0.015854195 0.003562312 -0.019860076 0.000219973 0.034402804 -0.011774534 -0.007391545 0.011244774 0.004764809 0.002624804 0.011006664 0.015522289 -0.005010651 0.001934904 0.008446645 0.012718539 -0.024541795 -0.014444990 0.006594049 -0.022554036 0.010216724 0.004824028 -0.012629319 0.008326193 0.002138040 -0.006860573 0.001955069 0.004845521 0.000746134 -0.008169115 0.002280498 0.000629648 0.007962483 0.003625181 0.001131152 -0.004948327 -0.005072100 -0.007405021 0.000134077 0.000221832 -0.004165127 0.004588452 -0.005164594 -0.000385585 0.003701380 0.006713140 0.003223077 0.005628409 -0.002613013 0.002135109 -0.004317511 -0.004567521 -0.005645797 0.004848956 0.005626485 0.004903856 -0.003683968 0.000944705 -0.002272570 0.008130879 -0.006476312 0.005473387 -0.004514089 -0.007393003 -0.005860943 0.001599487 0.002385319 -0.004800582 0.002955915 0.001332337 0.000804610 -0.006010168 0.001937128 0.001354709 0.005132538 -0.000545314 0.009677547 -0.008473432 -0.010864842 -0.004714255 0.004110214 -0.003781958 0.002193800 -0.004978220 -0.000070996 0.004651257 0.002683533 0.003100712 -0.005744023 -0.001954210 -0.001030243 0.009692237 -0.009269712 -0.006688684 0.000165465 0.005942757 -0.002663590 0.003388807 -0.009092571 -0.012318674 -0.003895019 -0.003669342 0.002911354 0.043035820 0.011637402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.83293191992 -1259.83294579840 -0.000013878474 -1259.83294573868 0.000000059720 -1259.83294588414 -0.000000145460 -1259.83294589079 -0.000000006648 -1259.83294589455 -0.000000003760 -1259.83294589497 -0.000000000424 -1259.83294589496 0.000000000006 -1259.83294589 8 1.253735764156e+03 -7.569794078367e+03 2.744327623422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V V V V V V V V V V -24.303013 -24.295261 -24.295071 -18.791863 -14.002505 -13.996437 -10.147938 -9.980261 -9.965268 -9.955749 -9.955286 -9.947906 -9.937773 -9.932634 -9.931943 -9.931166 -9.929386 -9.927558 -9.915727 -9.914534 -9.910150 -9.906684 -9.905751 -9.901885 -9.901512 -9.901175 -1.182114 -1.108904 -1.100386 -0.969011 -0.876831 -0.842301 -0.801561 -0.762391 -0.747241 -0.720966 -0.710570 -0.706808 -0.680264 -0.658434 -0.641464 -0.635549 -0.617574 -0.596434 -0.573913 -0.568017 -0.555700 -0.541498 -0.524412 -0.517873 -0.512311 -0.508675 -0.508555 -0.483050 -0.470399 -0.455824 -0.444484 -0.436070 -0.428764 -0.418138 -0.412929 -0.407931 -0.405681 -0.403572 -0.398111 -0.391277 -0.384578 -0.384133 -0.378905 -0.376137 -0.369735 -0.365255 -0.361491 -0.353170 -0.352043 -0.350264 -0.347674 -0.343128 -0.337532 -0.334182 -0.330078 -0.329552 -0.328395 -0.318219 -0.314029 -0.309887 -0.304611 -0.302494 -0.291273 -0.289400 -0.284255 -0.270990 -0.238320 -0.235310 -0.220706 -0.211928 -0.167288 -0.097230 -0.071717 -0.032981 0.003233 0.034023 0.038058 0.048338 0.058179 0.064878 0.079933 0.082106 0.087002 0.090006 0.099852 0.102615 0.108068 0.109208 0.111150 0.116986 0.121174 0.124361 0.127573 0.132006 0.136119 0.139369 0.143162 0.145466 0.150354 0.156125 0.158103 0.161945 0.167164 0.168948 0.175472 0.176286 0.179946 0.181895 0.189363 0.192518 0.195955 0.197353 0.206868 0.207797 0.212385 0.222191 0.224972 0.229838 0.231118 0.237961 0.240922 0.250207 0.251379 0.256919 0.260605 0.264067 0.270008 0.279218 0.280921 0.284554 0.286427 0.290697 0.296486 0.299550 0.306406 0.312585 0.314298 0.317682 0.321529 0.328266 0.337079 0.339616 0.346160 0.349047 0.351941 0.357268 0.358221 0.365291 0.367388 0.370235 0.375545 0.385662 0.389728 0.397608 0.399469 0.404498 0.408932 0.412420 0.416891 0.420179 0.422639 0.427429 0.435686 0.446716 0.456936 0.460953 0.467481 0.477039 0.492815 0.502813 0.509845 0.516907 0.529656 0.539495 0.553032 0.556827 0.566648 0.582460 0.594889 0.596590 0.604446 0.624411 0.631869 0.661477 0.662561 0.673508 0.677930 0.703417 0.714204 0.736128 0.754605 0.763557 0.771489 0.788180 0.800675 0.809031 0.821702 0.838873 0.847582 0.872782 0.879933 0.883164 0.904078 0.910709 0.927839 0.933965 0.943705 0.951544 0.953411 0.961084 0.965531 0.971086 0.979790 0.985855 0.998682 1.014174 1.016497 1.023646 1.036390 1.039882 1.051482 1.061956 1.064267 1.082704 1.090095 1.093866 1.108851 1.112407 1.114244 1.122121 1.128359 1.141487 1.148047 1.151538 1.155596 1.171044 1.176381 1.188924 1.204981 1.209097 1.218417 1.233678 1.252625 1.265447 1.273656 1.303812 1.313963 1.389058 1.411029 1.423055 1.451496 1.458646 1.504481 1.521754 1.767202 1.771293 1.871521 2.203831 22.261707 22.395297 22.475138 22.484224 22.511457 22.542752 22.564597 22.581499 22.588854 22.596053 22.605135 22.613618 22.653071 22.657045 22.675167 22.676110 22.691155 22.726933 22.764065 22.794472 31.522043 31.564850 41.561290 52.901443 52.943481 53.069849 37.166559 37.167059 37.167089 29.116864 22.045112 22.050146 15.964717 15.954143 15.958901 15.952710 15.954429 15.953246 15.951783 15.952858 15.954221 15.958956 15.952836 15.953972 15.957708 15.957699 15.956498 15.958403 15.956443 15.958620 15.955941 15.958359 3.299943 3.868225 3.885375 2.482081 1.807701 1.743972 1.590470 1.569240 1.596495 1.610845 1.548965 1.564125 1.618217 1.855784 1.418155 1.704844 1.790009 1.719183 1.824344 1.576149 1.693208 1.528279 1.373080 1.557468 1.550475 2.406462 2.692487 1.439160 1.533343 1.522639 1.006513 1.325701 1.299330 1.218369 1.183909 1.209988 1.194172 1.240348 1.203581 1.260436 3.014380 2.512721 1.957052 1.296653 1.507847 1.595756 1.182311 2.876174 2.973974 1.135020 1.663693 1.681559 3.503231 1.350312 1.217334 1.675483 1.595567 1.289679 1.420568 1.424328 1.494973 1.250753 1.127810 1.326339 1.329620 1.498514 2.132580 1.445407 1.477172 1.906224 1.656508 1.671119 1.627280 1.667562 1.965453 2.409255 2.933481 3.971080 1.206048 1.179654 2.417931 1.269950 1.137299 1.078162 1.320076 1.339330 1.367022 1.223202 1.279485 1.321676 1.359118 1.215939 1.604620 1.231319 1.475532 1.212837 1.192316 1.262306 1.293374 1.118647 1.546015 1.229180 1.462642 1.562162 1.277040 1.364594 1.431483 1.471083 1.412052 1.465793 1.595939 1.394422 1.578925 1.529168 1.564245 1.651975 1.519613 1.931079 1.127205 1.451597 1.246964 1.496822 1.523320 1.385655 1.495152 1.352607 1.381702 1.568144 1.419078 1.813108 1.419132 1.716973 1.703062 1.574182 1.516215 1.458485 1.755908 1.270686 1.527695 1.965942 1.724635 1.903850 1.574111 1.778605 1.637960 1.883818 2.207412 1.913695 1.895356 2.007623 2.054407 2.184189 1.746288 2.427652 1.835011 2.196977 2.047765 2.033247 1.907807 1.950701 1.908538 2.007196 2.026296 1.888660 2.300900 2.292615 2.224219 2.312086 2.280546 1.803017 2.074890 2.072209 1.926099 2.584317 2.200764 2.753475 2.001116 2.028613 1.833619 2.157641 2.003499 3.313949 2.043683 2.708490 2.128576 2.513682 2.087841 2.304879 2.420881 2.228521 2.474656 2.527004 3.189270 2.509328 2.372326 2.217856 2.794725 2.800835 3.010533 3.083287 2.724601 3.053505 2.851019 2.862592 2.846167 2.793704 2.886575 3.010328 3.067963 3.372293 2.996431 2.903713 2.964122 2.970207 2.759685 2.682244 2.784063 2.775035 2.963919 2.930819 2.903773 2.646487 2.639755 2.703797 3.396259 3.039796 2.868731 2.689062 2.830344 2.660216 2.773936 2.940092 2.764508 2.886321 2.907178 3.097434 2.842484 2.954312 3.237300 2.818890 2.820170 2.768497 2.927750 2.735920 2.723506 2.680493 2.892664 2.964430 2.868196 3.372733 3.038781 3.103843 3.779688 3.561242 5.826193 5.882392 6.370591 6.459044 57.406069 57.400495 57.409903 57.403379 57.415075 57.393741 57.403692 57.415282 57.397473 57.405350 57.408341 57.405609 57.375622 57.374851 57.397513 57.399784 57.382002 57.401836 57.390957 57.390129 80.072227 80.067712 105.841457 135.443323 135.436835 135.431734 1.253735764156D+03 PT23758.100S Wed May 3 09:46:56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13097 0.86127 1.02832 0.89913 1.41918 1.10939 1.40932 0.49512 0.29976 0.49830 1.13098 0.86127 1.02816 0.90522 1.37186 1.40448 1.15842 0.46073 0.49545 0.33068 1.13098 0.86127 1.02825 0.90497 1.25085 1.39006 1.29412 0.38141 0.48525 0.41859 1.13215 0.85957 0.92802 0.89979 1.08808 1.27898 1.12645 0.22798 0.38200 0.34089 1.15968 0.83030 0.88208 0.75577 1.08936 0.99843 0.86354 0.18114 -0.03667 0.27656 1.15939 0.83090 0.83454 0.73083 0.96549 1.01291 1.03694 0.11200 0.16944 0.20085 1.17426 0.81421 0.72665 0.61177 0.91017 0.88273 0.88247 0.18043 0.09111 0.13059 1.17417 0.81414 0.71878 0.68709 0.88896 0.92551 0.89645 0.16961 0.17470 0.13253 1.17427 0.81422 0.72610 0.60662 0.87410 0.87862 0.92105 0.08088 0.13138 0.18938 1.17429 0.81368 0.75258 0.41600 0.92069 0.92538 0.78415 -0.10283 -0.11887 0.20314 1.17426 0.81423 0.72654 0.61224 0.86885 0.92324 0.88508 0.05961 0.18932 0.15517 1.17420 0.81412 0.72407 0.64975 0.94205 0.86702 0.89744 0.19269 0.11798 0.13821 1.17440 0.81374 0.76671 0.40044 0.88235 0.93141 0.75546 0.13971 -0.04868 0.22137 1.17433 0.81365 0.76752 0.30254 0.84124 0.93164 0.80283 -0.00904 0.03722 0.18726 1.17421 0.81366 0.75726 0.39691 0.93053 0.94143 0.80328 -0.13604 -0.11895 0.19515 1.17423 0.81368 0.76845 0.31357 0.94429 0.89663 0.80874 -0.01125 0.13461 0.19618 1.17434 0.81409 0.74253 0.62121 0.86575 0.94357 0.80601 0.08726 0.16115 0.09181 1.17432 0.81395 0.74978 0.55899 0.94120 0.92647 0.76933 0.12041 0.06844 0.22856 1.17433 0.81385 0.75277 0.57571 0.94908 0.92833 0.75856 0.24001 0.03579 0.21011 1.17422 0.81415 0.72623 0.60886 0.88156 0.91634 0.89449 0.09231 0.18168 0.13591 1.17423 0.81399 0.75474 0.38763 0.88797 0.93490 0.83593 -0.11844 -0.16832 0.21047 1.17429 0.81419 0.73356 0.60325 0.84903 0.91185 0.89283 0.08015 0.17556 0.12393 1.17432 0.81396 0.74748 0.58989 0.91422 0.96222 0.76705 0.05498 0.19628 0.22790 1.17469 0.81370 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1.17436 0.81422 0.73106 0.62093 0.82562 0.91116 0.88312 0.06252 0.17802 0.12680 1.17437 0.81399 0.75033 0.57296 0.90004 0.94836 0.76694 0.02160 0.18489 0.21792 1.17489 0.81365 0.81242 0.37728 0.85159 0.73368 0.69480 0.10917 0.10590 0.08270 1.17429 0.81435 0.73335 0.69332 0.94504 0.83805 0.89331 0.22585 0.13582 0.17304 1.17431 0.81432 0.73461 0.68245 0.87542 0.93652 0.85966 0.16259 0.22065 0.15337 0.51207 0.24097 0.50986 0.27731 0.51329 0.28940 0.51477 0.27508 0.51431 0.27795 0.51329 0.29747 0.51461 0.27418 0.51314 0.27416 0.50990 0.28878 0.51094 0.24592 0.51644 0.27068 0.51479 0.27449 0.51247 0.22400 0.50908 0.26049 0.51306 0.26348 0.50782 0.19467 0.51001 0.31489 0.51594 0.27955 0.51247 0.22896 0.51551 0.24611 0.51300 0.26424 0.50810 0.30581 0.51374 0.26184 0.50866 0.30312 0.51309 0.26201 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 F F F 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 -0.169047 -0.161394 -0.167598 -0.287929 -0.026721 -0.079120 -0.390267 -0.565621 -0.386664 0.230925 -0.394997 -0.503474 -0.033052 0.134502 0.274827 -0.055892 -0.296566 -0.352577 -0.493550 -0.410035 0.315825 -0.327825 -0.351401 0.243908 -0.626414 -0.613905 0.246961 0.212835 0.197314 0.210147 0.207735 0.189238 0.211210 0.212694 0.201323 0.243145 0.212881 0.210721 0.263526 0.230427 0.223456 0.297503 0.175103 0.204516 0.258566 0.238377 0.222759 0.186089 0.224419 0.188215 0.224902 0.00000 -2.63507416e+00 5.84155977e-01 -3.60109193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6977 1.4848 -0.9153 6.9211 -173.2786 -141.4164 -157.4101 11.9141 7.5725 -0.8676 -15.9102 15.9519 -0.0417 11.9141 7.5725 -0.8676 -70.8232 25.8111 15.9238 -44.3827 16.4479 -10.3265 17.0035 5.3135 18.1591 -8.4256 -11578.9535 -6213.1923 -647.2665 330.4923 224.6650 -93.5569 -0.3301 37.4463 31.4151 -2912.5110 -1970.7436 -1185.4001 -2.5809 14.0284 -55.7756 0 -1259.8329459 9.103E-9 7.431E-6 -11.8288568,11.859855,-0.0309982,8.8578737,5.6299635,-0.6450331 C01 [X(C20H25F3N2O1)] -2.6350742 0.584156 -0.3601092 @ -0.000004961 -0.000023804 -0.000019462 -0.000025296 -0.000025268 0.000009509 0.000001599 -0.000003889 0.000000965 -0.000004834 -0.000009350 0.000004241 0.000000644 -0.000005747 0.000003991 0.000005596 -0.000000944 0.000002026 -0.000001608 -0.000005159 -0.000001253 0.000002264 0.000001895 0.000002026 0.000000689 0.000000528 -0.000000122 -0.000002230 0.000002840 -0.000006281 -0.000002202 -0.000001729 0.000000004 -0.000001866 -0.000002843 0.000002370 -0.000004246 -0.000000731 -0.000005764 0.000016842 0.000008703 -0.000001444 0.000004142 0.000008553 0.000002476 -0.000007128 0.000001657 0.000001529 -0.000001020 0.000003735 -0.000007680 0.000001827 -0.000010957 -0.000003515 -0.000003176 0.000002436 -0.000002342 -0.000004101 0.000001704 -0.000005418 0.000012461 -0.000005719 0.000006746 0.000000056 -0.000003719 0.000000179 -0.000011674 0.000004293 -0.000000276 0.000024576 0.000060036 0.000010692 0.000000437 0.000002187 -0.000000855 0.000002741 0.000000521 -0.000003068 0.000000320 0.000000928 0.000000316 -0.000000116 0.000000329 -0.000002209 -0.000000345 0.000000935 -0.000000082 -0.000000054 0.000000480 -0.000001109 0.000000266 0.000000244 -0.000002243 -0.000000623 -0.000000396 -0.000002305 -0.000000616 0.000000275 -0.000001403 0.000000552 -0.000000250 -0.000000354 0.000001873 0.000001369 -0.000002150 -0.000000389 0.000001348 -0.000000956 -0.000001065 -0.000002266 0.000000630 -0.000001907 0.000000243 0.000004362 -0.000000332 0.000003141 0.000000209 0.000001390 -0.000000709 0.000000462 0.000001048 -0.000000655 0.000003584 0.000001140 0.000000061 0.000003094 -0.000001322 0.000001840 0.000000921 -0.000000527 -0.000000014 0.000001073 0.000003520 -0.000000205 0.000002777 -0.000001151 -0.000001777 0.000000481 0.000000073 -0.000000831 0.000002389 -0.000000341 -0.000000843 0.000000519 -0.000001911 -0.000001630 -0.000000157 0.000001105 -0.000000465 0.000003204 -0.000000119 -0.000000380 -0.000000328 341.22200959999975 AuxInfo=1/0/N:25,26,9,7,11,20,8,12,23,18,22,17,19,21,10,15,13,16,14,24,1,2,3,5,6,4/E:(1,2)(21,22,23)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2/rA:51FFFON2NCCCC3CCC3C3C3C3CC3C3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s11;s5s10s12;s4s10;s14;s5s15;s4;s15;s16;s17;s19;s6s20;s18s21;s1s2s3s21;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s17;s17;s18;s20;s20;s19;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000029281 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H25F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.22200959999975 0 1 AuxInfo=1/0/N:25,26,9,7,11,20,8,12,23,18,22,17,19,21,10,15,13,16,14,24,1,2,3,5,6,4/E:(1,2)(21,22,23)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2/rA:51FFFON2NCCCC3CCC3C3C3C3CC3C3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s11;s5s10s12;s4s10;s14;s5s15;s4;s15;s16;s17;s19;s6s20;s18s21;s1s2s3s21;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s17;s17;s18;s20;s20;s19;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20677.inp" -scrdir="/scratch/" chk=000029281-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 000029281 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 19 19 19 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 18.9984033 18.9984033 18.9984033 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 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000046 0.078914 0.024148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.549955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2311.8977715263 310 724 310 97 97 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 C20H25F3N2O 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 0 341.22200959999975 AuxInfo=1/0/N:25,26,9,7,11,20,8,12,23,18,22,17,19,21,10,15,13,16,14,24,1,2,3,5,6,4/E:(1,2)(21,22,23)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.2/rA:51FFFON2NCCCC3CCC3C3C3C3CC3C3CC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s11;s5s10s12;s4s10;s14;s5s15;s4;s15;s16;s17;s19;s6s20;s18s21;s1s2s3s21;s6;s6;s8;s8;s7;s7;s9;s9;s11;s11;s12;s12;s17;s17;s18;s20;s20;s19;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1935593 0.1060531 0.0722122 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= 21321 NPrTT= 108501 LenC2= 16919 LenP2D= 51335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.61D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 288 289 291 291 291 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1259.39007776782 -1259.55101652688 -0.160938759063 -1259.80033548233 -0.249318955443 -1259.81358227404 -0.013246791714 -1259.82852934724 -0.014947073194 -1259.83247841867 -0.003949071437 -1259.83263449332 -0.000156074649 -1259.83266399207 -0.000029498745 -1259.83294037795 -0.000276385884 -1259.83294756748 -0.000007189530 -1259.83294500652 0.000002560963 -1259.83294898305 -0.000003976530 -1259.83294907318 -0.000000090131 -1259.83294907606 -0.000000002878 -1259.83294907615 -0.000000000088 -1259.83294907621 -0.000000000061 -1259.83294907618 0.000000000025 -1259.83294908 17 1.253735725395e+03 -7.569794042563e+03 2.744327596566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 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= 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= 939523272 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= 660000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.77D+02 1.14D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.88D+02 2.53D+00. 153 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 6.02D-01 5.45D-02. 153 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 3.55D-04 2.19D-03. 90 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 5.51D-08 1.69D-05. 12 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 5.55D-12 2.38D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.91D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 717 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.975 27.257 297.852 -8.859 6.155 153.270 481.064 54.736 547.450 -41.366 7.343 269.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7971.400S Wed May 3 10:20:27 2017 -24.30301 -24.29526 -24.29507 -18.79186 -14.00250 -13.99644 -10.14794 -9.98026 -9.96527 -9.95575 -9.95528 -9.94791 -9.93778 -9.93263 -9.93194 -9.93117 -9.92939 -9.92756 -9.91573 -9.91453 -9.91016 -9.90669 -9.90575 -9.90188 -9.90151 -9.90117 -1.18211 -1.10891 -1.10039 -0.96901 -0.87683 -0.84230 -0.80156 -0.76239 -0.74724 -0.72097 -0.71057 -0.70681 -0.68026 -0.65843 -0.64147 -0.63555 -0.61757 -0.59643 -0.57391 -0.56802 -0.55570 -0.54150 -0.52441 -0.51787 -0.51231 -0.50867 -0.50855 -0.48305 -0.47040 -0.45582 -0.44449 -0.43607 -0.42877 -0.41814 -0.41293 -0.40793 -0.40568 -0.40357 -0.39811 -0.39128 -0.38458 -0.38413 -0.37891 -0.37614 -0.36973 -0.36525 -0.36149 -0.35317 -0.35204 -0.35026 -0.34767 -0.34313 -0.33753 -0.33418 -0.33008 -0.32955 -0.32840 -0.31822 -0.31403 -0.30989 -0.30461 -0.30249 -0.29127 -0.28940 -0.28425 -0.27099 -0.23832 -0.23531 -0.22071 -0.21193 -0.16729 -0.09723 -0.07172 -0.03298 0.00323 0.03402 0.03806 0.04834 0.05818 0.06488 0.07993 0.08211 0.08700 0.09001 0.09985 0.10261 0.10806 0.10920 0.11115 0.11699 0.12117 0.12436 0.12757 0.13200 0.13612 0.13937 0.14317 0.14547 0.15036 0.15612 0.15810 0.16194 0.16716 0.16894 0.17547 0.17628 0.17994 0.18189 0.18936 0.19252 0.19595 0.19735 0.20687 0.20780 0.21238 0.22219 0.22497 0.22983 0.23111 0.23796 0.24092 0.25020 0.25138 0.25692 0.26060 0.26407 0.27000 0.27921 0.28092 0.28455 0.28642 0.29070 0.29648 0.29955 0.30641 0.31258 0.31429 0.31768 0.32153 0.32827 0.33708 0.33962 0.34616 0.34904 0.35194 0.35727 0.35822 0.36529 0.36738 0.37024 0.37554 0.38566 0.38973 0.39761 0.39947 0.40450 0.40893 0.41242 0.41689 0.42017 0.42264 0.42743 0.43569 0.44672 0.45694 0.46096 0.46748 0.47704 0.49280 0.50282 0.50984 0.51690 0.52965 0.53950 0.55303 0.55683 0.56664 0.58248 0.59489 0.59660 0.60444 0.62441 0.63189 0.66148 0.66256 0.67351 0.67792 0.70341 0.71420 0.73612 0.75460 0.76356 0.77149 0.78819 0.80067 0.80903 0.82171 0.83887 0.84758 0.87279 0.87993 0.88317 0.90408 0.91071 0.92784 0.93396 0.94371 0.95155 0.95341 0.96109 0.96554 0.97109 0.97978 0.98586 0.99868 1.01417 1.01649 1.02364 1.03638 1.03988 1.05147 1.06195 1.06426 1.08270 1.09009 1.09386 1.10884 1.11241 1.11424 1.12212 1.12836 1.14148 1.14805 1.15154 1.15559 1.17104 1.17637 1.18892 1.20497 1.20910 1.21841 1.23367 1.25262 1.26545 1.27365 1.30381 1.31396 1.38906 1.41103 1.42306 1.45150 1.45864 1.50448 1.52176 1.76720 1.77129 1.87151 2.20383 22.26171 22.39530 22.47514 22.48422 22.51146 22.54275 22.56460 22.58150 22.58886 22.59605 22.60513 22.61362 22.65307 22.65704 22.67517 22.67611 22.69115 22.72693 22.76407 22.79447 31.52204 31.56485 41.56129 52.90144 52.94348 53.06985 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 F F F 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 -0.169043 -0.161392 -0.167598 -0.287927 -0.026707 -0.079136 -0.390132 -0.566062 -0.386610 0.231109 -0.394971 -0.503522 -0.033053 0.134539 0.274741 -0.055878 -0.296643 -0.352538 -0.493578 -0.410061 0.315857 -0.327810 -0.351400 0.243892 -0.626378 -0.613906 0.247010 0.212949 0.197303 0.210147 0.207711 0.189222 0.211200 0.212679 0.201324 0.243144 0.212893 0.210727 0.263526 0.230437 0.223467 0.297523 0.175106 0.204526 0.258570 0.238380 0.222747 0.186081 0.224427 0.188215 0.224897 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 F F F O N N C C C C C C C C C C C C C C C C C C C C -0.169043 -0.161392 -0.167598 -0.287927 -0.026707 -0.079136 0.017318 -0.106103 0.010323 0.231109 0.028909 -0.059055 -0.033053 0.134539 0.274741 -0.055878 0.126977 -0.089012 -0.196055 0.043844 0.315857 0.051822 -0.092831 0.243892 0.020830 0.023633 0.00000 2.60997339e+00 6.69546440e-01 3.92895889e-01 2.89975152e+02 2.72565238e+01 2.97852442e+02 -8.85893276e+00 6.15466591e+00 1.53270268e+02 -6.8723 -3.9153 -0.0004 0.0001 0.0006 2.0576 5.7795 11.1699 22.0368 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 5.4321 10.6471 21.8977 32.6972 43.1296 59.4267 76.4209 83.6049 88.0776 106.1770 115.2526 134.1150 150.0365 179.0649 197.3842 209.9295 223.3461 231.3605 238.2954 258.2310 275.5801 287.5703 314.3378 330.5186 335.0677 340.8216 358.9420 368.2492 378.0582 410.0381 426.3164 448.0470 462.5761 473.0974 487.0048 495.3489 512.4386 527.6186 570.4529 583.3121 629.1337 646.3738 658.6141 676.0209 707.3322 732.8649 762.0661 770.3896 800.3736 807.4393 828.7567 835.9869 845.0013 867.0488 872.2240 877.4728 898.3274 924.8362 930.5790 955.1851 959.5034 973.7243 982.7061 1022.3003 1022.9279 1028.2304 1033.4689 1034.7519 1045.3796 1067.8169 1070.0257 1080.4628 1093.6586 1098.4933 1111.9076 1123.5110 1132.2024 1141.5250 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