Gaussian 09 GINC-KIMIK2124 CBGUSER 000002611 EM64L-G09RevD.01 10-Apr-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 398.3509999999997 1 1 AuxInfo=1/0/N:25,23,24,27,26,20,21,28,19,16,15,14,22,18,11,13,12,10,17,8,9,7,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,16.3,17.3,19.3,23.1,24.1,26.1/rA:46SSO1OO1O1NNNCCC3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s7;s8s10;s3s7s11;s7;s13;s1s14;s9s14;s4s5s13;s6s8;s18;s9;s9;s2s19;s20;s21;s23s24;s22;s26;s2s27;s10;s11;s15;s15;s8;s16;s16;s19;s19;s20;s21;s4;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28443.inp" -scrdir="/scratch/" chk=000002611.chk nprocshared=4 mem=4GB #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 000002611 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 32 32 16 16 16 16 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 18 19 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 10 15 22 28 12 17 40 17 18 10 12 13 11 18 33 16 20 21 11 29 12 30 14 17 15 16 31 32 34 35 19 22 36 37 23 38 24 39 26 25 41 25 42 43 27 44 28 45 46 1.8073 1.825 1.7007 1.7123 1.2088 1.3475 0.981 1.2145 1.23 1.4515 1.3508 1.3579 1.4624 1.3931 1.0171 1.4713 1.3347 1.3347 1.5444 1.097 1.5554 1.0986 1.3543 1.4705 1.5272 1.5098 1.0942 1.094 1.0954 1.097 1.5156 1.5032 1.0957 1.096 1.3875 1.0828 1.3877 1.0829 1.3628 1.3915 1.0847 1.3917 1.0847 1.086 1.4248 1.0826 1.3775 1.0823 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 22 17 10 10 12 11 11 18 16 16 20 1 1 1 7 7 11 8 8 8 10 10 12 3 3 7 7 7 14 13 13 15 1 1 1 14 14 31 9 9 9 14 14 34 4 4 5 6 6 8 18 18 18 22 22 36 9 9 23 9 9 24 2 2 19 20 20 25 21 21 25 23 23 24 22 22 27 26 26 28 2 2 27 1 2 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 28 40 12 13 13 18 33 33 20 21 21 7 11 29 11 29 29 10 12 30 12 30 30 7 11 11 14 17 17 15 16 16 14 31 32 31 32 32 14 34 35 34 35 35 5 13 13 8 19 19 22 36 37 36 37 37 23 38 38 24 39 39 19 26 26 25 41 41 25 42 42 24 43 43 27 44 44 28 45 45 27 46 46 93.4824 91.1023 112.1139 97.1263 123.7706 139.103 122.834 119.294 117.872 118.4071 118.3979 123.195 108.6281 116.3897 114.8119 86.4434 112.5334 114.468 118.8201 113.732 110.2618 85.3844 115.3979 110.9823 134.1593 136.0914 89.5938 121.4769 116.978 121.4809 123.3738 124.5915 112.0307 114.5137 107.6677 105.0723 110.2067 110.1672 108.9767 109.9296 107.6393 108.6042 113.6684 110.7494 106.0475 126.3301 109.3748 124.2951 124.3155 122.0422 113.6382 109.0702 111.2775 107.5828 109.2058 112.6464 107.0648 119.6643 118.4851 121.8307 119.6555 118.047 122.2974 118.7794 113.5298 127.6909 118.7982 120.5986 120.6022 118.7951 120.5963 120.6086 119.892 120.058 120.05 111.2653 124.3661 124.3686 112.0628 124.577 123.3602 112.0399 120.3416 127.6185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 10 10 10 28 28 22 22 40 40 12 12 12 13 13 13 10 10 13 13 10 10 12 12 18 18 18 33 33 33 11 11 33 33 20 20 20 21 21 21 16 16 21 21 16 16 20 20 1 1 1 7 7 7 29 29 29 8 8 10 10 30 30 7 7 17 17 7 7 14 14 13 13 13 16 16 16 13 13 13 15 15 15 6 6 6 8 8 8 18 18 36 36 37 37 9 9 38 38 9 9 39 39 2 2 19 19 20 20 41 41 21 21 42 42 22 22 44 44 26 26 45 45 1 1 1 1 1 1 2 2 2 2 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 10 10 10 15 15 15 22 22 28 28 17 17 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 18 18 18 18 16 16 16 16 16 16 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 7 11 29 14 31 32 19 26 27 46 5 13 1 11 29 1 11 29 3 11 3 11 14 17 14 17 10 12 30 10 12 30 6 19 6 19 14 34 35 14 34 35 23 38 23 38 24 39 24 39 8 12 30 8 12 30 8 12 30 3 7 3 7 3 7 15 16 15 16 4 5 4 5 1 31 32 1 31 32 9 34 35 9 34 35 22 36 37 22 36 37 2 26 2 26 2 26 25 41 25 41 25 42 25 42 27 44 27 44 24 43 24 43 23 43 23 43 28 45 28 45 2 46 2 46 60.9971 156.4009 -65.9713 -46.6925 76.2413 -167.7047 -179.9749 -0.0068 0.0033 -179.9994 -0.1196 179.868 126.3266 9.647 -105.4086 -53.5982 -170.2778 74.6666 174.5883 -9.5599 -5.5072 170.3446 14.7665 -168.1075 -165.1195 12.0065 -73.8533 -171.9914 62.6107 106.0548 7.9166 -117.4813 0.0036 179.2835 -179.9057 -0.6258 90.0014 -145.7092 -31.3093 -90.0095 34.2799 148.6798 179.9708 1.564 -0.0178 -178.4245 -179.9996 0.0985 -0.011 -179.913 128.0083 -117.3823 -6.3221 -122.9394 -8.33 102.7302 -9.763 104.8464 -144.0934 -55.8267 128.4647 -175.3522 8.9392 69.1869 -106.5217 4.5762 -176.2187 -172.4204 6.7848 92.8883 -87.1238 -89.9859 90.002 18.9656 -102.5869 137.1266 -160.3285 78.1189 -42.1675 119.729 -0.9916 -120.2542 -60.987 178.2923 59.0298 60.4749 -178.9843 -61.9991 -118.8235 1.7174 118.7026 -119.0258 61.0111 119.1705 -60.7926 0.3515 -179.6116 0.0253 -179.6078 178.377 -1.256 0.0312 -179.9728 179.9288 -0.0752 0.0083 -179.9231 179.973 0.0416 -0.0048 -179.9221 179.6282 -0.289 -0.023 179.8943 179.981 -0.1018 -0.0058 -179.9826 179.9257 -0.0512 0.0008 -179.9964 179.978 -0.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114166 LenC2= 17839 LenP2D= 53385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.90D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00231 0.00306 0.00329 0.00802 0.00837 0.01048 0.01113 0.01215 0.01284 0.01413 0.01522 0.01642 0.01870 0.01985 0.01991 0.02167 0.02200 0.02211 0.02223 0.02231 0.02246 0.02295 0.02327 0.02383 0.02411 0.02439 0.02496 0.02532 0.02713 0.03481 0.03692 0.04047 0.04245 0.04458 0.04763 0.05276 0.05655 0.06260 0.06327 0.06502 0.06705 0.06873 0.07088 0.08030 0.09138 0.10062 0.10677 0.11112 0.11578 0.12273 0.13530 0.13858 0.15453 0.15897 0.15941 0.15978 0.15996 0.16001 0.16002 0.16006 0.16115 0.16135 0.18783 0.20348 0.20998 0.21629 0.22004 0.22059 0.22084 0.22235 0.22742 0.22962 0.23611 0.23743 0.24190 0.24322 0.24747 0.24984 0.25146 0.25225 0.25717 0.26015 0.26218 0.26830 0.27008 0.29107 0.30528 0.31465 0.31677 0.32751 0.33013 0.33636 0.33900 0.34011 0.34024 0.34082 0.34177 0.34329 0.34354 0.34465 0.34765 0.35290 0.35436 0.35444 0.35516 0.35682 0.35705 0.35735 0.35800 0.35899 0.36815 0.40531 0.41378 0.43687 0.44509 0.44935 0.46666 0.47199 0.47232 0.47430 0.48235 0.50903 0.51264 0.52564 0.53729 0.55934 0.56681 0.57754 0.90159 0.97234 1.00260 RFO step: Lambda=-5.03992978D-08. 1 2 0.00149763 0.00000070 0.00000039 0.00000006 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 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 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 3.54273 3.62782 3.43064 3.39218 2.32681 2.67268 1.88570 2.34169 2.38526 2.82360 2.76435 2.62191 2.70969 2.63989 1.93691 2.90190 2.59472 2.60015 2.97697 2.08340 2.94485 2.09729 2.62225 2.85657 2.86993 2.85142 2.08803 2.08433 2.07919 2.08696 2.91132 2.84427 2.09197 2.08698 2.65211 2.06425 2.65003 2.06770 2.62734 2.67216 2.06426 2.67450 2.06448 2.06687 2.72969 2.06703 2.61640 2.06409 2.05707 1.56301 1.57905 1.90533 1.62916 2.21577 2.39265 2.09740 2.12112 2.06266 2.10160 2.06567 2.11591 1.94795 2.09875 1.90517 1.54279 1.95974 1.98374 2.10735 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0.00120 0.00064 0.00109 0.00053 -0.00003 -0.00002 -0.00013 -0.00012 -0.00006 -0.00006 -0.00021 -0.00020 -0.00034 -0.00010 0.00017 0.00041 0.00005 0.00006 0.00004 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00036 0.00005 0.00011 -0.00020 -0.00019 0.00001 0.00012 0.00032 3.54298 3.62757 3.43082 3.39218 2.32679 2.67277 1.88571 2.34167 2.38526 2.82335 2.76443 2.62193 2.70965 2.63994 1.93690 2.90195 2.59473 2.60019 2.97687 2.08340 2.94497 2.09730 2.62227 2.85658 2.86994 2.85145 2.08804 2.08435 2.07917 2.08697 2.91132 2.84424 2.09196 2.08698 2.65211 2.06425 2.65002 2.06772 2.62729 2.67216 2.06426 2.67449 2.06448 2.06686 2.72972 2.06703 2.61639 2.06409 2.05707 1.56308 1.57901 1.90531 1.62920 2.21574 2.39278 2.09748 2.12106 2.06264 2.10163 2.06563 2.11592 1.94788 2.09865 1.90501 1.54289 1.95990 1.98389 2.10739 2.07772 1.87986 1.51316 1.92455 1.93830 2.30427 2.40266 1.57381 2.11645 1.99987 2.15805 2.11901 2.11974 2.03694 1.96816 1.84776 1.83619 1.97115 1.94785 1.88426 1.95853 1.84953 1.84845 1.96750 1.94040 1.89296 2.14313 1.94416 2.19589 2.12331 2.13799 2.02165 2.03316 1.85435 1.85513 1.90798 1.95781 1.84349 2.10310 2.04045 2.13963 2.09626 2.02375 2.16304 2.10623 1.92505 2.25187 2.08226 2.08051 2.12041 2.08820 2.07762 2.11735 2.08059 2.10073 2.10186 1.99345 2.13690 2.15260 1.97835 2.15723 2.14751 1.94891 2.07818 2.25580 0.97228 2.74052 -1.20434 -1.04257 1.12108 3.11375 -3.13790 -0.00549 0.00572 3.12366 0.05402 -3.08604 2.28921 0.15876 -1.84835 -0.57644 -2.70689 1.56919 2.91466 -0.16043 -0.55248 2.65562 -0.08065 2.92360 -2.81124 0.19301 -1.97733 2.47861 0.25337 1.23354 -0.59371 -2.81895 0.04588 -3.07289 3.12049 0.00172 2.00627 -2.12256 -0.11390 -1.13382 1.02053 3.02920 -3.13493 0.01077 0.00512 -3.13237 3.14086 -0.01749 0.00078 3.12562 2.00969 -2.14232 -0.20076 -2.28012 -0.14895 1.79261 -0.29548 1.83569 -2.50594 -0.75857 2.30966 -2.91615 0.15209 1.43909 -1.77587 0.02650 3.03251 -2.96497 0.04103 2.27002 -0.86998 -1.01263 2.13056 0.66224 -1.43172 2.72475 -2.34991 1.83932 -0.28740 1.97987 -0.10682 -2.23672 -1.29123 2.90527 0.77537 2.92675 -1.22674 0.73107 -0.23787 1.89182 -2.43355 -1.46744 1.68525 2.71445 -0.41605 0.67569 -2.45481 -0.00555 3.13780 3.13170 -0.00813 -0.00609 3.13137 -3.12953 0.00793 0.00407 -3.11527 3.13550 0.01615 0.00023 -3.13869 3.14002 0.00110 0.00551 -3.13876 -3.13185 0.00707 0.00026 -3.12625 3.11938 -0.00714 -0.00456 -3.11946 3.12205 0.00715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.007359 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127266e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 18 19 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 10 15 22 28 12 17 40 17 18 10 12 13 11 18 33 16 20 21 11 29 12 30 14 17 15 16 31 32 34 35 19 22 36 37 23 38 24 39 26 25 41 25 42 43 27 44 28 45 46 1.8747 1.9198 1.8154 1.7951 1.2313 1.4143 0.9979 1.2392 1.2622 1.4942 1.4628 1.3875 1.4339 1.397 1.025 1.5356 1.3731 1.3759 1.5753 1.1025 1.5583 1.1098 1.3876 1.5116 1.5187 1.5089 1.1049 1.103 1.1003 1.1044 1.5406 1.5051 1.107 1.1044 1.4034 1.0924 1.4023 1.0942 1.3903 1.414 1.0924 1.4153 1.0925 1.0937 1.4445 1.0938 1.3845 1.0923 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 22 17 10 10 12 11 11 18 16 16 20 1 1 1 7 7 11 8 8 8 10 10 12 3 3 7 7 7 14 13 13 15 1 1 1 14 14 31 9 9 9 14 14 34 4 4 5 6 6 8 18 18 18 22 22 36 9 9 23 9 9 24 2 2 19 20 20 25 21 21 25 23 23 24 22 22 27 26 26 28 2 2 27 1 2 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 28 40 12 13 13 18 33 33 20 21 21 7 11 29 11 29 29 10 12 30 12 30 30 7 11 11 14 17 17 15 16 16 14 31 32 31 32 32 14 34 35 34 35 35 5 13 13 8 19 19 22 36 37 36 37 37 23 38 38 24 39 39 19 26 26 25 41 41 25 42 42 24 43 43 27 44 44 28 45 45 27 46 46 89.5538 90.4728 109.1675 93.3438 126.9543 137.0887 120.1723 121.5312 118.1815 120.4128 118.3543 121.2329 111.6091 120.2497 109.158 88.3952 112.2849 113.6602 120.7422 119.0364 107.7123 86.699 110.2659 111.0638 132.0263 137.6559 90.1776 121.2625 114.5887 123.6432 121.4051 121.4555 116.7084 112.7589 105.86 105.2109 112.9425 111.6091 107.9627 112.2188 105.9722 105.9093 112.7277 111.1704 108.4608 122.7969 111.3893 125.8136 121.6564 122.4977 115.8322 116.4946 106.2432 106.295 109.3212 112.1734 105.6182 120.4997 116.9095 122.5903 120.1082 115.9552 123.929 120.6802 110.2973 129.0198 119.3043 119.2053 121.4903 119.6446 119.0397 121.3153 119.2088 120.3631 120.4279 114.2157 122.4354 123.3362 113.3511 123.6017 123.041 111.6618 119.0671 129.2545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 10 10 10 28 28 22 22 40 40 12 12 12 13 13 13 10 10 13 13 10 10 12 12 18 18 18 33 33 33 11 11 33 33 20 20 20 21 21 21 16 16 21 21 16 16 20 20 1 1 1 7 7 7 29 29 29 8 8 10 10 30 30 7 7 17 17 7 7 14 14 13 13 13 16 16 16 13 13 13 15 15 15 6 6 6 8 8 8 18 18 36 36 37 37 9 9 38 38 9 9 39 39 2 2 19 19 20 20 41 41 21 21 42 42 22 22 44 44 26 26 45 1 1 1 1 1 1 2 2 2 2 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 10 10 10 15 15 15 22 22 28 28 17 17 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 18 18 18 18 16 16 16 16 16 16 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 7 11 29 14 31 32 19 26 27 46 5 13 1 11 29 1 11 29 3 11 3 11 14 17 14 17 10 12 30 10 12 30 6 19 6 19 14 34 35 14 34 35 23 38 23 38 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-84.147 96.5203 155.458 -23.8747 38.652 -140.6806 -0.3165 179.7839 179.4406 -0.459 -0.3454 179.4174 -179.2969 0.4659 0.253 -178.4861 179.6411 0.902 0.0107 -179.8372 179.9078 0.06 0.3156 -179.8366 -179.4416 0.4061 -0.0053 -179.1238 178.7209 -0.3976 -0.2502 -178.7325 178.874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 398.3509999999997 AuxInfo=1/0/N:25,23,24,27,26,20,21,28,19,16,15,14,22,18,11,13,12,10,17,8,9,7,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,16.3,17.3,19.3,23.1,24.1,26.1/rA:46SSO1OO1O1NNNCCC3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s7;s8s10;s3s7s11;s7;s13;s1s14;s9s14;s4s5s13;s6s8;s18;s9;s9;s2s19;s20;s21;s23s24;s22;s26;s2s27;s10;s11;s15;s15;s8;s16;s16;s19;s19;s20;s21;s4;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.545458 0.000000 4.649018 8.107929 0.000000 5.347823 9.959569 3.766113 0.000000 5.124922 10.830234 3.446732 2.286937 0.000000 3.972586 3.908746 5.316876 7.492513 7.742652 0.000000 2.655020 7.778726 2.358139 3.107153 3.166551 4.650538 0.000000 4.017001 4.985173 3.213035 5.758603 6.078379 2.320640 3.228315 0.000000 4.744410 10.624906 6.698082 4.095719 4.852621 8.010622 4.619877 7.367899 0.000000 1.807285 6.650395 3.308246 4.334040 4.573558 3.402721 1.451531 2.588729 4.941017 0.000000 2.851817 6.219404 2.567041 4.969061 4.936410 2.887260 2.052829 1.462410 6.376714 1.544442 0.000000 3.503323 7.435775 1.208807 3.702152 3.577533 4.408099 1.350770 2.527621 5.937569 2.101903 1.555416 0.000000 3.108292 8.924252 3.220521 2.300626 2.376983 5.861826 1.357938 4.560519 3.523539 2.478362 3.396304 2.538024 0.000000 2.824099 9.307200 4.514773 3.136679 3.245365 6.206460 2.366186 5.356464 2.441030 2.888419 4.166260 3.689841 1.354340 0.000000 1.824969 8.666575 5.231134 4.548780 4.619491 5.479535 2.907477 5.222512 2.948870 2.645274 4.078611 4.179053 2.538122 1.527177 0.000000 4.149585 10.651481 5.725070 3.427227 3.580694 7.668279 3.779970 6.833531 1.471308 4.383633 5.664876 5.055489 2.536822 1.509800 2.518242 0.000000 4.531199 9.957057 3.225628 1.347522 1.214533 7.051979 2.412065 5.422674 4.059636 3.779871 4.366271 3.083946 1.470491 2.465078 3.891714 2.983080 0.000000 4.406886 3.779219 4.594790 6.963858 7.349773 1.229956 4.338830 1.393084 8.070502 3.330946 2.507699 3.845173 5.628747 6.208760 5.765767 7.686706 6.646661 0.000000 5.878023 2.759331 5.469819 7.848494 8.453838 2.405762 5.555814 2.435310 9.214923 4.671774 3.828072 4.932968 6.829084 7.485244 7.123620 8.927832 7.716613 1.515568 0.000000 4.871148 10.812046 7.646433 5.377094 5.968006 8.211761 5.414659 7.937150 1.334707 5.441150 6.950236 6.763841 4.470466 3.203461 3.085581 2.411358 5.224905 8.457297 9.642731 0.000000 5.593678 10.668860 6.864749 3.795747 5.115332 8.424594 4.988867 7.586587 1.334686 5.398093 6.771239 6.209726 3.929105 3.203403 3.915964 2.411225 4.199516 8.330272 9.315421 2.348073 0.000000 6.302335 1.700727 6.494948 8.285810 9.189076 2.952497 6.193395 3.460663 9.225974 5.170975 4.732813 5.832819 7.339722 7.822042 7.345054 9.177898 8.308078 2.458745 1.503243 9.548854 9.233360 0.000000 5.867003 11.055292 8.707229 6.296294 7.186987 8.846262 6.467684 8.719578 2.353665 6.349560 7.888273 7.796752 5.611027 4.419496 4.179364 3.695252 6.354048 9.113940 10.187424 1.387515 2.753572 9.894550 0.000000 6.494250 10.911063 8.010936 4.976046 6.477483 9.048788 6.106003 8.392912 2.353660 6.311393 7.726564 7.308233 5.178507 4.419325 4.840417 3.695223 5.518985 8.992653 9.869528 2.753451 1.387650 9.581862 2.408971 0.000000 6.609445 11.101890 8.865813 6.120822 7.400393 9.246268 6.766068 8.928217 2.719039 6.739305 8.240396 8.035808 5.904478 4.914618 4.944005 4.190347 6.472080 9.365535 10.293028 2.391958 2.392242 9.907571 1.391459 1.391697 0.000000 6.185960 2.569130 6.547494 7.703724 8.892014 3.583997 5.961007 3.806385 8.445157 4.984287 4.905262 5.823811 6.941596 7.332629 6.912284 8.572467 7.894225 3.120216 2.573354 8.773011 8.321077 1.362830 8.990704 8.537973 8.872547 0.000000 7.158105 2.569011 7.934738 8.795257 10.109968 4.607671 7.183884 5.191716 9.130359 6.139559 6.224421 7.171194 8.064997 8.303775 7.766712 9.445438 9.058741 4.381491 3.764236 9.323476 8.954522 2.301268 9.343810 8.965322 9.162602 1.424793 0.000000 7.873698 1.712320 8.754032 9.979614 11.142099 4.807427 8.121022 5.776017 10.289176 6.986333 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6.169567 5.776627 3.300701 2.167959 2.759497 1.104370 3.839221 8.416613 9.839763 2.539496 3.370381 10.130528 3.941063 4.528372 4.761663 10.686182 11.130465 10.943420 5.409412 6.257392 3.582290 2.409769 7.936392 1.788783 0.000000 6.768986 3.784651 5.580291 9.580891 8.300483 2.809200 6.389263 3.098563 10.985450 5.655733 4.342064 5.336619 7.765972 8.591625 8.248329 10.061191 8.452589 2.133790 1.107022 11.928144 11.034838 2.143238 12.885799 12.050350 12.947335 2.781889 4.171093 4.656518 5.755829 4.383231 8.205635 9.111932 3.214892 10.372703 10.468271 0.000000 6.302233 3.016964 6.393000 9.955650 8.899150 2.640294 6.550251 3.282829 10.786444 5.474054 4.519164 5.830687 7.900916 8.474695 7.832690 9.965582 8.855290 2.132579 1.104380 11.571843 10.927736 2.177094 12.467579 11.864103 12.609537 3.427342 4.500450 4.446873 5.394319 4.576605 7.676604 8.593899 3.504879 10.453523 10.283569 1.761661 0.000000 5.465085 11.153990 8.363229 5.461572 6.624387 9.836026 6.117313 8.999175 2.106224 6.382892 7.813245 7.547776 5.023480 3.712050 3.779818 2.667934 5.672858 9.923041 11.251601 1.092355 3.359464 11.404508 2.194165 3.882476 3.441022 12.009225 12.264005 11.872557 6.525671 8.023351 4.131508 3.082295 9.345559 3.410474 2.211012 12.010248 11.598875 0.000000 5.628147 9.473699 5.764766 2.226227 4.356125 9.006154 4.220543 7.343528 2.099591 5.189022 6.318444 5.396705 3.117751 2.900901 4.016513 2.610218 3.172769 8.633838 9.759352 3.353287 1.094180 9.524130 3.890584 2.208320 3.454183 9.671374 9.724311 9.616313 5.182996 6.952978 4.015816 4.500229 7.306292 2.571690 3.660574 10.395441 10.438375 4.204016 0.000000 6.434350 10.148974 4.608242 0.997869 2.415788 8.885723 4.262669 7.312482 4.358682 5.710374 6.199710 4.811923 3.282946 3.986014 5.480217 3.829442 1.980607 8.574273 9.739982 5.667790 3.917453 9.661581 6.496392 5.006127 6.218985 9.584755 9.887489 10.186540 6.127304 6.644543 5.878842 6.103111 7.330396 2.992883 4.738940 10.081762 10.595046 6.200845 2.978286 0.000000 7.431988 12.217689 10.088720 6.851171 8.523867 11.735252 7.871410 10.648202 3.391059 8.106188 9.624641 9.322696 6.826091 5.609550 5.604710 4.683469 7.430188 11.652428 12.832341 2.158461 3.890898 12.750314 1.092357 3.442714 2.192368 13.283176 13.284409 12.749234 7.955845 10.024249 5.502419 5.049195 10.815997 5.296848 4.600121 13.680792 13.165981 2.525043 4.981559 7.538943 0.000000 7.573560 10.660449 7.994522 4.601696 6.852431 11.041044 6.465469 9.253411 3.388530 7.183911 8.426116 7.632279 5.534982 5.101255 5.786637 4.657283 5.689734 10.551665 11.512996 3.883659 2.155776 11.050122 3.441504 1.092475 2.191749 11.144344 10.901178 10.607994 6.870163 9.174583 5.426002 6.066473 9.057877 4.785969 5.484643 12.250086 12.134818 4.973838 2.543822 5.115873 4.365902 0.000000 8.325832 11.994840 9.940107 6.525013 8.619928 12.274527 8.016575 10.763489 3.886612 8.445434 9.889556 9.362568 7.029185 6.144592 6.422291 5.422077 7.441115 11.935546 12.954793 3.426525 3.429927 12.594707 2.181592 2.183400 1.093740 12.897660 12.668199 12.171254 8.106413 10.520669 6.051609 6.281060 10.695105 5.817492 5.834357 13.793794 13.414671 4.358198 4.373319 7.115348 2.537537 2.537053 0.000000 7.810778 3.699899 5.233000 9.158852 8.223606 4.920055 6.535321 3.778947 11.027891 6.205976 5.023347 5.392104 7.853414 8.876053 8.821393 10.308301 8.302649 3.805848 2.934995 12.116384 10.741906 2.181924 12.916672 11.614359 12.685060 1.093825 2.240448 3.391814 6.072837 5.545005 8.606389 9.843009 3.145809 10.492117 10.962429 2.696570 3.854815 12.432498 9.964314 9.545083 13.817919 11.573079 13.436684 0.000000 8.913432 3.695929 6.531320 9.673887 9.348765 6.934042 7.480695 5.310692 11.327832 7.198857 6.479800 6.660473 8.657388 9.572554 9.504667 10.948789 9.149659 5.689205 4.813072 12.375568 10.785120 3.406279 12.917690 11.376084 12.447119 2.241859 1.092268 2.181539 6.693190 7.298426 9.011089 10.549877 4.362674 11.187347 11.739008 4.999272 5.518796 12.873806 10.051641 10.089934 13.812917 11.133131 13.022883 2.650092 0.000000 8.385593 2.511151 7.506424 10.018052 10.041572 7.054695 7.592825 5.547304 10.821232 6.942119 6.689195 7.208641 8.707987 9.279300 8.858164 10.660870 9.560749 5.876159 5.066081 11.646291 10.348594 3.622864 12.031326 10.759713 11.608338 3.421274 2.238133 1.088555 6.130778 7.564365 8.137683 9.785417 4.699060 11.138642 11.369731 5.725274 5.386274 12.125526 9.846631 10.641544 12.794209 10.583112 12.079450 4.407198 2.669884 0.000000 0.2572531 0.0684370 0.0654468 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= 309 309 309 309 309 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114166 LenC2= 17310 LenP2D= 51384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 306 306 307 307 307 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1993.50817767294 -1993.46390630674 0.044271366206 -1991.22682747379 2.237078832948 -1993.55014833603 -2.323320862242 -1992.97585242743 0.574295908599 -1994.06942584628 -1.093573418845 -1994.08016250170 -0.010736655418 -1994.09569812951 -0.015535627811 -1994.09788705291 -0.002188923399 -1994.09845078163 -0.000563728723 -1994.09884874101 -0.000397959380 -1994.09924233144 -0.000393590435 -1994.09395051294 0.005291818505 -1994.09948141216 -0.005530899223 -1993.37080893608 0.728672476083 -1994.09872789189 -0.727918955814 -1994.09949408360 -0.000766191708 -1994.09949317416 0.000000909442 -1994.09949438617 -0.000001212014 -1994.09949602940 -0.000001643227 -1994.09943627701 0.000059752392 -1994.09943494511 0.000001331897 -1994.09938807016 0.000046874951 -1994.09943317928 -0.000045109124 -1994.09944071602 -0.000007536739 -1994.09944232172 -0.000001605702 -1994.09944234761 -0.000000025890 -1994.09944237353 -0.000000025917 -1994.09944237798 -0.000000004449 -1994.09944237800 -0.000000000025 -1994.09944238 30 1.988885472221e+03 -1.036667874790e+04 3.531968362921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 536870912 MDV= 536644811 LenX= 536644811 LenY= 536534146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.74205808e+00 3.76109894e+00 1.35249353e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 8 8 8 8 7 7 7 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 0.016504448 0.000678957 -0.036185108 0.046539473 -0.006340000 -0.026014339 -0.001558351 -0.039766263 0.033452737 -0.002633887 0.023706824 0.028200713 -0.022573704 -0.041935797 -0.005510965 -0.012774188 0.012477851 -0.041028247 -0.034242797 0.033231789 0.007775998 -0.009829574 0.003860495 -0.004720397 -0.005472956 -0.023877254 -0.006285835 0.013167778 0.001444158 -0.004117557 0.036224872 -0.006372409 0.014632228 0.035903898 -0.006774938 -0.022863713 -0.013806840 0.004165401 -0.002473343 -0.006231221 0.018337914 -0.018951660 -0.009160350 -0.002448497 0.013869207 0.005224422 -0.028278722 0.000251806 0.011873660 0.007959679 -0.010208731 0.004175673 -0.017566303 0.028839105 -0.001188907 0.001131951 0.006983216 -0.005493002 0.021818968 -0.024057705 0.001299572 0.008936724 0.031438374 -0.014463575 -0.046987510 0.000505168 -0.000676505 0.007660804 -0.011864962 0.001469403 -0.000223544 0.014201469 -0.001437441 0.019478721 0.003451482 -0.012062913 0.010938264 0.009070535 -0.005784106 0.008828387 0.004299413 0.000728858 0.036434945 0.008145054 0.001211461 0.004499470 -0.001561431 -0.003054512 0.002319865 -0.007329862 0.000176817 0.009146030 0.000040453 -0.004023692 0.000779418 -0.005278435 -0.002047845 -0.004141805 0.003666122 -0.000224731 -0.003982860 0.003782441 -0.002554319 0.000797114 -0.005126584 0.000775042 -0.005132851 0.005897168 0.005093704 0.000266759 -0.002381986 -0.000679008 -0.003219916 -0.004135403 0.001781394 -0.005554039 0.003118054 -0.003562641 -0.009302527 0.011854529 -0.000365116 0.001649572 -0.005160670 -0.000098305 -0.000687216 0.005407579 -0.000727439 0.005182961 0.001143336 -0.005677619 -0.002326857 0.002799452 -0.002512950 0.005303425 0.002798748 0.002768018 0.003882860 -0.000367454 0.046987510 0.015060297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1994.16007670543 -1994.16010674270 -0.000030037269 -1994.16010632626 0.000000416438 -1994.16010698362 -0.000000657352 -1994.16010705225 -0.000000068632 -1994.16010706757 -0.000000015326 -1994.16010706851 -0.000000000932 -1994.16010706854 -0.000000000033 -1994.16010706848 0.000000000055 -1994.16010707 9 1.986523283124e+03 -1.024812498776e+04 3.474715336879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 536870912 MDV= 536644811 LenX= 536644811 LenY= 536534146 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 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74111 1.22725 0.97895 1.00720 1.09029 0.87770 1.79229 1.80683 1.79438 0.21208 0.20955 0.21183 0.61722 0.80846 0.64413 0.43604 0.75451 0.48680 0.74106 1.22732 0.97811 1.00729 1.09137 0.86856 1.80598 1.79180 1.79760 0.20973 0.21132 0.21022 0.79503 0.62170 0.69865 0.84224 0.34018 0.51150 1.13258 0.85906 0.98772 0.84652 1.26173 1.03102 1.07150 0.39254 0.30683 0.21681 1.13235 0.85941 0.94822 0.90156 1.15790 1.19636 1.09208 0.40352 0.44140 0.33306 1.13260 0.85903 0.98675 0.86656 1.12310 1.04867 1.18338 0.36563 0.19498 0.37762 1.13254 0.85917 0.97581 0.86208 1.29011 1.03430 1.04939 0.44102 0.31412 0.28891 1.15932 0.83081 0.83170 0.73148 0.96397 1.08094 1.00827 0.06510 0.32681 0.20318 1.15913 0.83115 0.82375 0.71276 0.94770 1.11019 1.06750 0.08817 0.35991 0.27679 1.15936 0.83087 0.85155 0.68111 1.01644 1.01594 1.01227 0.27741 0.16537 0.04606 1.17449 0.81398 0.72359 0.79045 0.82895 0.95133 0.77005 0.06674 0.27198 0.08056 1.17431 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AuxInfo=1/0/N:25,23,24,27,26,20,21,28,19,16,15,14,22,18,11,13,12,10,17,8,9,7,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,16.3,17.3,19.3,23.1,24.1,26.1/rA:46SSO1OO1O1NNNCCC3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s7;s8s10;s3s7s11;s7;s13;s1s14;s9s14;s4s5s13;s6s8;s18;s9;s9;s2s19;s20;s21;s23s24;s22;s26;s2s27;s10;s11;s15;s15;s8;s16;s16;s19;s19;s20;s21;s4;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000002611 EM64L-G09RevD.01 10-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H18N3O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 398.3509999999997 1 1 AuxInfo=1/0/N:25,23,24,27,26,20,21,28,19,16,15,14,22,18,11,13,12,10,17,8,9,7,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,16.3,17.3,19.3,23.1,24.1,26.1/rA:46SSO1OO1O1NNNCCC3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s7;s8s10;s3s7s11;s7;s13;s1s14;s9s14;s4s5s13;s6s8;s18;s9;s9;s2s19;s20;s21;s23s24;s22;s26;s2s27;s10;s11;s15;s15;s8;s16;s16;s19;s19;s20;s21;s4;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24847.inp" -scrdir="/scratch/" chk=000002611-Freq.chk nprocshared=4 mem=4GB #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 000002611 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 32 32 16 16 16 16 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000049 0.068749 0.022333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.888636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2792.7262813698 332 768 332 108 108 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.3509999999997 AuxInfo=1/0/N:25,23,24,27,26,20,21,28,19,16,15,14,22,18,11,13,12,10,17,8,9,7,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,16.3,17.3,19.3,23.1,24.1,26.1/rA:46SSO1OO1O1NNNCCC3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s7;s8s10;s3s7s11;s7;s13;s1s14;s9s14;s4s5s13;s6s8;s18;s9;s9;s2s19;s20;s21;s23s24;s22;s26;s2s27;s10;s11;s15;s15;s8;s16;s16;s19;s19;s20;s21;s4;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.651632 0.000000 4.899922 6.519119 0.000000 5.565170 9.451237 4.308896 0.000000 5.074930 9.065398 2.994362 2.331195 0.000000 4.401664 4.749498 4.913585 8.269151 6.907153 0.000000 2.794711 6.412085 2.463258 3.500061 2.980689 4.861981 0.000000 4.051926 3.745372 3.280742 6.687496 5.705134 2.322838 3.359203 0.000000 5.081577 10.099730 6.819711 3.569521 5.147075 9.140049 4.765592 7.892207 0.000000 1.874731 5.435475 3.370080 4.886083 4.381204 3.883223 1.494185 2.616708 5.374433 0.000000 2.995317 5.013248 2.604024 5.549808 4.474058 2.785508 2.140666 1.433904 6.735602 1.575342 0.000000 3.697915 5.975990 1.231296 4.277099 3.151433 4.193724 1.462830 2.579465 6.164477 2.151148 1.558348 0.000000 3.184007 7.674304 3.342256 2.417595 2.452088 6.105708 1.387453 4.742535 3.560592 2.578804 3.477462 2.652905 0.000000 2.871884 8.189136 4.678389 3.045531 3.551184 6.670467 2.418437 5.532238 2.527319 3.007418 4.281738 3.839251 1.387634 0.000000 1.919761 7.569456 5.356566 4.520981 4.836116 6.153269 2.901319 5.271378 3.237735 2.672833 4.169823 4.281928 2.535400 1.518701 0.000000 4.116132 9.669422 5.825163 3.022932 3.973028 8.074583 3.805219 7.017022 1.535622 4.508385 5.728395 5.149386 2.527366 1.508907 2.577432 0.000000 4.563784 8.693867 3.263290 1.414323 1.239169 7.002182 2.440379 5.602824 4.039143 3.874912 4.366362 3.119107 1.511631 2.556320 3.946475 3.013094 0.000000 4.636609 3.691357 4.415073 7.959801 6.787130 1.262225 4.563103 1.396971 9.010871 3.637822 2.453805 3.778431 5.913813 6.597414 6.159247 8.069552 6.794327 0.000000 6.040035 2.889557 5.427894 9.152072 8.071211 2.460936 5.846442 2.490092 10.274248 4.946136 3.829821 4.983529 7.226151 7.940371 7.473356 9.435465 8.068745 1.540606 0.000000 5.665679 10.881469 8.077549 4.921837 6.409664 9.943099 5.893780 8.861107 1.373065 6.278887 7.727237 7.332565 4.764560 3.549674 3.814401 2.525511 5.348514 9.892858 11.159184 0.000000 5.761730 9.933791 6.665509 3.180973 5.196273 9.490131 4.861581 7.948619 1.375940 5.622752 6.910822 6.163591 3.732130 3.098104 3.955261 2.501659 4.011194 9.183019 10.331777 2.395358 0.000000 6.549584 1.815415 5.512993 9.075370 8.296526 3.755470 5.979215 2.839018 10.254170 5.187137 4.267335 5.169631 7.343106 8.092745 7.686986 9.593555 8.164369 2.589934 1.505123 11.174888 10.124911 0.000000 6.800012 11.495477 9.099743 5.798424 7.547770 11.028309 6.950712 9.821242 2.410598 7.299059 8.787042 8.385388 5.875258 4.735025 4.909107 3.822840 6.427397 10.888497 12.067200 1.403436 2.799003 11.951656 0.000000 6.883150 10.589593 7.848175 4.383312 6.525639 10.616168 6.083232 8.992813 2.407403 6.733692 8.066005 7.365297 5.056708 4.399148 5.022223 3.803363 5.341302 10.237964 11.294715 2.791631 1.402335 10.960499 2.440448 0.000000 7.350060 11.359597 9.002079 5.579256 7.602409 11.345507 7.036935 9.885639 2.792871 7.505205 8.943953 8.404247 6.001619 5.086663 5.434468 4.328355 6.428618 11.052795 12.134719 2.431421 2.435757 11.854332 1.414048 1.415284 0.000000 7.420102 2.641943 5.438346 9.102662 8.366808 4.784743 6.345385 3.515983 10.660800 5.844444 4.855976 5.387836 7.672904 8.576654 8.382281 10.039142 8.291049 3.580111 2.614072 11.681972 10.375348 1.390326 12.418566 11.177165 12.184803 0.000000 8.072482 2.640836 6.158935 9.391993 8.990749 5.993937 6.894475 4.469301 10.834795 6.438711 5.722410 6.115362 8.134291 8.979430 8.783769 10.405960 8.766799 4.752029 3.843346 11.833137 10.403672 2.380561 12.423195 11.046736 12.054332 1.444492 0.000000 7.794941 1.795065 6.721717 9.581810 9.381267 6.096846 6.971100 4.638253 10.569605 6.308497 5.866749 6.444149 8.173564 8.830432 8.440831 10.260594 9.000546 4.896713 4.036754 11.450320 10.173226 2.563547 11.956867 10.720173 11.611999 2.364090 1.384538 0.000000 2.467119 4.800295 3.939443 5.255221 5.144794 4.314421 2.167357 2.779253 5.464314 1.102487 2.256363 2.824706 3.132214 3.402708 2.876289 4.887045 4.471836 3.840422 4.910855 6.309552 5.558219 4.883139 7.161835 6.499300 7.250519 5.543960 5.924221 5.614148 0.000000 2.972637 5.674000 3.123578 6.041008 4.643265 2.304367 2.770827 2.063042 7.151219 2.219153 1.109837 2.214359 3.922709 4.628576 4.466711 5.984140 4.731840 2.494748 4.011247 8.078182 7.498512 4.790560 9.235573 8.724483 9.532797 5.481955 6.508487 6.688415 3.092988 0.000000 2.462880 7.024879 5.626641 4.884983 5.479524 6.340716 3.205068 5.240333 3.456286 2.789493 4.364812 4.551354 3.040448 2.198997 1.104938 3.238347 4.483689 6.175150 7.340974 3.970084 3.904694 7.371570 4.808947 4.756173 5.159717 8.056488 8.298091 7.828007 2.547614 4.865145 0.000000 2.452177 8.437061 6.363121 5.173971 5.544091 6.848717 3.936672 6.221870 3.191432 3.667731 5.114542 5.294874 3.418715 2.181009 1.102980 2.644377 4.689783 6.991889 8.326622 3.385253 4.198470 8.619285 4.518553 5.167775 5.306558 9.387335 9.800699 9.396258 3.881843 5.263976 1.785822 0.000000 4.732061 3.227579 3.328191 6.730148 5.969960 3.221937 3.642244 1.024972 8.077718 3.085004 2.154961 2.842144 5.006232 5.862448 5.685582 7.342160 5.793313 2.086751 2.597664 9.092975 7.962366 2.371893 9.952924 8.914050 9.874503 2.781105 3.568637 3.800891 2.959265 2.992889 5.499731 6.699263 0.000000 4.850552 10.218812 5.685253 2.370991 3.381467 8.488157 4.043300 7.371581 2.120981 5.027422 6.046348 5.220866 2.666044 2.184082 3.520472 1.100263 2.545895 8.467201 9.838716 3.201523 2.730807 9.994476 4.399072 4.057973 4.746711 10.325031 10.719138 10.702717 5.502443 6.278747 4.194444 3.688063 7.669378 0.000000 4.134620 10.202821 6.530723 4.011853 4.616720 8.264892 4.458443 7.494720 2.123089 4.951491 6.169567 5.776627 3.300701 2.167959 2.759497 1.104370 3.839221 8.416613 9.839763 2.539496 3.370381 10.130528 3.941062 4.528371 4.761663 10.686183 11.130465 10.943420 5.409412 6.257392 3.582291 2.409769 7.936392 1.788783 0.000000 6.768986 3.784651 5.580290 9.580891 8.300482 2.809200 6.389262 3.098563 10.985450 5.655732 4.342064 5.336619 7.765972 8.591625 8.248329 10.061190 8.452589 2.133790 1.107022 11.928145 11.034837 2.143238 12.885798 12.050350 12.947335 2.781888 4.171094 4.656518 5.755829 4.383231 8.205634 9.111932 3.214892 10.372703 10.468271 0.000000 6.302233 3.016964 6.393000 9.955650 8.899150 2.640294 6.550251 3.282829 10.786444 5.474054 4.519164 5.830687 7.900916 8.474695 7.832690 9.965582 8.855290 2.132579 1.104380 11.571843 10.927736 2.177094 12.467578 11.864104 12.609537 3.427341 4.500450 4.446873 5.394319 4.576605 7.676603 8.593899 3.504879 10.453523 10.283569 1.761661 0.000000 5.465085 11.153990 8.363229 5.461572 6.624387 9.836026 6.117313 8.999174 2.106224 6.382892 7.813245 7.547776 5.023480 3.712050 3.779818 2.667934 5.672858 9.923040 11.251601 1.092355 3.359463 11.404508 2.194165 3.882476 3.441022 12.009225 12.264005 11.872556 6.525671 8.023351 4.131508 3.082295 9.345559 3.410474 2.211011 12.010248 11.598875 0.000000 5.628147 9.473699 5.764766 2.226227 4.356126 9.006154 4.220544 7.343528 2.099591 5.189022 6.318444 5.396705 3.117751 2.900901 4.016514 2.610218 3.172769 8.633838 9.759353 3.353287 1.094180 9.524130 3.890583 2.208320 3.454183 9.671375 9.724311 9.616313 5.182997 6.952978 4.015817 4.500229 7.306292 2.571691 3.660574 10.395441 10.438376 4.204016 0.000000 6.434350 10.148975 4.608243 0.997869 2.415789 8.885723 4.262669 7.312482 4.358683 5.710374 6.199710 4.811923 3.282946 3.986014 5.480218 3.829442 1.980607 8.574273 9.739982 5.667790 3.917453 9.661581 6.496391 5.006127 6.218985 9.584755 9.887489 10.186539 6.127304 6.644543 5.878842 6.103111 7.330396 2.992883 4.738940 10.081762 10.595046 6.200845 2.978286 0.000000 7.431988 12.217689 10.088720 6.851170 8.523867 11.735251 7.871410 10.648201 3.391058 8.106188 9.624641 9.322695 6.826090 5.609549 5.604709 4.683469 7.430187 11.652428 12.832341 2.158461 3.890898 12.750313 1.092357 3.442713 2.192369 13.283177 13.284409 12.749233 7.955844 10.024249 5.502418 5.049195 10.815997 5.296848 4.600121 13.680791 13.165980 2.525043 4.981558 7.538943 0.000000 7.573560 10.660449 7.994522 4.601696 6.852431 11.041044 6.465470 9.253411 3.388531 7.183911 8.426116 7.632278 5.534982 5.101255 5.786637 4.657283 5.689733 10.551665 11.512996 3.883660 2.155776 11.050122 3.441504 1.092475 2.191749 11.144345 10.901178 10.607994 6.870163 9.174583 5.426002 6.066474 9.057877 4.785969 5.484643 12.250085 12.134818 4.973838 2.543821 5.115872 4.365902 0.000000 8.325832 11.994840 9.940107 6.525012 8.619928 12.274526 8.016575 10.763489 3.886611 8.445434 9.889556 9.362568 7.029184 6.144592 6.422290 5.422077 7.441115 11.935546 12.954793 3.426525 3.429927 12.594707 2.181592 2.183399 1.093740 12.897661 12.668200 12.171254 8.106412 10.520669 6.051610 6.281061 10.695106 5.817492 5.834357 13.793794 13.414671 4.358198 4.373318 7.115347 2.537537 2.537053 0.000000 7.810778 3.699899 5.233001 9.158853 8.223606 4.920056 6.535321 3.778948 11.027891 6.205976 5.023348 5.392105 7.853415 8.876053 8.821394 10.308302 8.302650 3.805848 2.934995 12.116385 10.741906 2.181923 12.916672 11.614360 12.685060 1.093825 2.240448 3.391813 6.072838 5.545006 8.606389 9.843009 3.145810 10.492118 10.962430 2.696569 3.854814 12.432498 9.964315 9.545084 13.817919 11.573080 13.436684 0.000000 8.913432 3.695929 6.531319 9.673887 9.348765 6.934043 7.480695 5.310692 11.327832 7.198857 6.479800 6.660473 8.657387 9.572554 9.504667 10.948789 9.149659 5.689205 4.813071 12.375568 10.785120 3.406278 12.917690 11.376084 12.447119 2.241859 1.092268 2.181539 6.693190 7.298426 9.011088 10.549877 4.362673 11.187347 11.739007 4.999271 5.518796 12.873805 10.051642 10.089934 13.812916 11.133131 13.022883 2.650092 0.000000 8.385593 2.511150 7.506424 10.018052 10.041572 7.054695 7.592825 5.547304 10.821231 6.942119 6.689195 7.208640 8.707987 9.279299 8.858163 10.660869 9.560748 5.876159 5.066081 11.646290 10.348594 3.622864 12.031325 10.759713 11.608338 3.421275 2.238134 1.088556 6.130778 7.564365 8.137682 9.785417 4.699060 11.138642 11.369730 5.725274 5.386273 12.125525 9.846631 10.641544 12.794208 10.583112 12.079450 4.407198 2.669885 0.000000 C19H18N3O4S2(1+) 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 0 398.3509999999997 AuxInfo=1/0/N:25,23,24,27,26,20,21,28,19,16,15,14,22,18,11,13,12,10,17,8,9,7,6,3,4,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,16.3,17.3,19.3,23.1,24.1,26.1/rA:46SSO1OO1O1NNNCCC3C3C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s7;s8s10;s3s7s11;s7;s13;s1s14;s9s14;s4s5s13;s6s8;s18;s9;s9;s2s19;s20;s21;s23s24;s22;s26;s2s27;s10;s11;s15;s15;s8;s16;s16;s19;s19;s20;s21;s4;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2572531 0.0684370 0.0654468 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 114166 LenC2= 17310 LenP2D= 51384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.17D-03 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 306 306 307 307 307 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1993.56837516507 -1993.60843155078 -0.040056385708 -1993.52583300732 0.082598543464 -1991.34061345135 2.185219555971 -1991.34065182305 -0.000038371702 -1987.04461723133 4.296034591716 -1949.21610900072 37.828508230615 -1956.63897753670 -7.422868535981 -1990.69506364538 -34.056086108677 -1987.46512663074 3.229937014639 -1993.99108362615 -6.525956995410 -1993.98688249869 0.004201127460 -1994.14378155390 -0.156899055210 -1994.14989482865 -0.006113274759 -1994.15808561523 -0.008190786578 -1994.15928371816 -0.001198102931 -1994.15973411638 -0.000450398218 -1994.15985868445 -0.000124568065 -1994.15997316194 -0.000114477491 -1994.16003225203 -0.000059090090 -1994.16005173956 -0.000019487529 -1994.16005773669 -0.000005997131 -1994.16005841177 -0.000000675084 -1994.16005864914 -0.000000237367 -1994.16005865910 -0.000000009957 -1994.16005866132 -0.000000002225 -1994.16005866160 -0.000000000276 -1994.16005866168 -0.000000000085 -1994.16005866 28 1.986523464350e+03 -1.024812519442e+04 3.474715390037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 536870912 MDV= 536644267 LenX= 536644267 LenY= 536533602 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 536870116 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= 640000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 8.07D+02 1.41D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 1.64D+02 3.32D+00. 138 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 9.21D-01 7.28D-02. 138 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 7.33D-04 2.57D-03. 122 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 1.27D-07 2.21D-05. 16 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 7.94D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 2.40D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 693 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.403 -50.381 243.090 20.575 1.625 255.105 512.920 -136.200 494.718 82.130 -4.427 578.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4582.100S 2017-04-10T06:24:02.000+02:00 -88.19937 -88.19006 -18.94714 -18.90190 -18.87721 -18.82277 -14.26665 -14.17467 -14.12278 -10.17523 -10.13839 -10.13044 -10.12965 -10.11110 -10.10725 -10.10337 -10.09829 -10.09651 -10.09051 -10.08834 -10.06764 -10.06723 -10.06293 -10.01623 -10.00199 -10.00004 -9.98628 -9.98412 -7.79974 -7.79168 -5.82245 -5.81992 -5.81348 -5.80869 -5.80783 -5.80350 -1.15016 -1.10168 -1.09001 -1.07337 -1.04045 -1.02657 -0.94650 -0.93552 -0.90062 -0.89314 -0.88087 -0.85983 -0.83260 -0.79537 -0.77565 -0.76786 -0.76125 -0.74516 -0.74180 -0.72212 -0.71004 -0.68522 -0.66856 -0.65279 -0.63267 -0.63016 -0.62032 -0.60801 -0.60532 -0.58612 -0.58370 -0.58124 -0.57303 -0.56897 -0.55679 -0.54726 -0.54369 -0.53764 -0.53278 -0.52402 -0.52244 -0.51999 -0.50621 -0.50270 -0.50101 -0.49579 -0.48814 -0.47684 -0.47349 -0.47135 -0.46646 -0.45218 -0.44556 -0.44091 -0.43426 -0.43124 -0.42725 -0.42108 -0.42049 -0.41093 -0.40413 -0.39723 -0.39063 -0.37668 -0.36652 -0.34398 -0.32882 -0.31384 -0.31100 -0.30361 -0.29992 -0.27695 -0.26336 -0.23148 -0.21298 -0.17580 -0.13404 -0.12737 -0.12543 -0.11451 -0.10742 -0.09079 -0.08729 -0.07401 -0.07385 -0.05860 -0.05349 -0.05326 -0.04906 -0.03722 -0.02675 -0.02397 -0.02340 -0.01600 -0.01175 -0.00328 -0.00043 0.00384 0.00850 0.01682 0.01982 0.02784 0.03517 0.04142 0.04746 0.05165 0.06301 0.06434 0.07176 0.07510 0.07918 0.08252 0.08706 0.09136 0.09355 0.09851 0.10485 0.11109 0.11612 0.11839 0.12892 0.12938 0.13749 0.14210 0.15102 0.15640 0.16242 0.16568 0.16810 0.17150 0.17255 0.17937 0.18190 0.18843 0.19090 0.19921 0.20170 0.20403 0.20894 0.21628 0.22310 0.22563 0.23013 0.23239 0.23291 0.23912 0.24961 0.25571 0.26287 0.26693 0.26958 0.27042 0.27489 0.28248 0.28913 0.29923 0.30179 0.30585 0.31152 0.31768 0.32721 0.33012 0.33954 0.34382 0.34822 0.35364 0.35729 0.36153 0.36526 0.37694 0.38087 0.39980 0.40597 0.40621 0.41495 0.42256 0.42403 0.42949 0.43456 0.43622 0.44621 0.44793 0.44935 0.46844 0.47329 0.49085 0.49127 0.49733 0.50533 0.51541 0.52348 0.53258 0.54287 0.55654 0.56174 0.58805 0.59956 0.60191 0.60729 0.61920 0.63386 0.63958 0.65213 0.65702 0.66194 0.69058 0.69987 0.71246 0.72632 0.73456 0.73799 0.74444 0.74708 0.75444 0.76652 0.77854 0.78222 0.79211 0.79850 0.80001 0.80469 0.81146 0.82598 0.83941 0.84753 0.87187 0.88465 0.88811 0.89815 0.90609 0.91379 0.93420 0.95070 0.97075 0.97734 0.99256 1.01043 1.02603 1.02810 1.03675 1.05264 1.05808 1.06768 1.08643 1.11213 1.13121 1.15431 1.16477 1.18925 1.24306 1.28042 1.28876 1.31778 1.35622 1.39667 1.45781 1.48370 1.53850 1.59881 1.61355 5.02046 5.03118 5.04093 5.04240 5.13765 5.15697 7.30029 7.34274 22.12465 22.21655 22.26206 22.29549 22.33262 22.36186 22.37045 22.38624 22.41014 22.41937 22.44647 22.45933 22.49125 22.52370 22.52879 22.54056 22.57976 22.59605 22.64887 31.27054 31.39069 31.41113 41.31393 41.40653 41.41961 41.46539 191.54132 191.60019 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 S S O O O O N N N 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 0.303275 0.250392 -0.106338 -0.465893 -0.138321 -0.247530 -0.201662 -0.377075 -0.056345 -0.471919 -0.178672 0.120584 0.227515 0.374760 -0.826316 -0.579804 0.087727 0.246920 -0.588498 -0.116606 -0.101442 -0.121402 -0.185747 -0.192129 -0.134773 -0.268469 -0.123336 -0.504049 0.331924 0.324930 0.291865 0.261533 0.354261 0.297457 0.257025 0.276400 0.272992 0.286243 0.350557 0.413630 0.282738 0.281524 0.290716 0.270609 0.257806 0.272943 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O N N N C C C C C C C C C C C C C C C C C C C 0.303275 0.250392 -0.106338 -0.052263 -0.138321 -0.247530 -0.201662 -0.022813 -0.056345 -0.139995 0.146258 0.120584 0.227515 0.374760 -0.272918 -0.025322 0.087727 0.246920 -0.039106 0.169637 0.249115 -0.121402 0.096991 0.089396 0.155943 0.002140 0.134470 -0.231105 1.00000 -8.10126518e+00 3.41451142e+00 7.91903051e-01 3.36403308e+02 -5.03809039e+01 2.43089547e+02 2.05745096e+01 1.62501833e+00 2.55105422e+02 -6.0241 -3.1446 0.0004 0.0007 0.0009 8.8395 14.3227 16.2351 26.0400 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3111 16.1102 25.9463 32.1291 40.7559 42.6836 49.2994 55.8204 63.4133 66.1106 88.4839 122.1338 137.2069 144.5157 168.8720 179.2132 205.1709 210.3904 241.9306 265.8957 279.5524 287.2412 308.7757 333.6345 361.5481 373.7064 378.2195 398.0260 422.4229 444.1402 448.5400 464.0441 499.6299 540.7348 556.3597 561.9991 574.1754 592.1279 595.5017 610.3257 630.6533 640.0905 642.4171 653.1668 664.0333 674.0231 692.1713 705.5980 707.5968 718.1667 726.9059 742.1780 757.5300 799.0692 809.4956 821.2183 843.5069 852.7582 872.7993 874.9142 906.3152 911.7558 919.5232 931.7680 962.0579 966.8861 977.4125 989.2245 1000.3387 1011.6970 1025.4673 1039.9656 1051.3935 1061.5188 1081.4848 1086.9792 1097.0738 1102.2128 1125.5641 1131.0341 1154.9728 1181.5795 1183.9952 1198.2058 1200.1291 1205.5997 1221.3946 1232.7423 1240.2223 1242.7140 1249.3811 1259.2260 1286.0187 1295.1888 1325.7030 1342.0978 1345.4775 1359.7110 1374.9357 1402.9809 1431.0369 1432.6687 1452.8565 1462.0232 1477.1284 1478.0699 1487.8047 1552.1490 1570.9162 1590.4943 1622.4536 1624.0736 1679.7468 1746.0780 2987.8997 3007.2928 3011.3135 3033.3992 3053.3005 3067.3679 3083.7870 3112.1573 3162.2036 3165.9806 3176.2034 3186.7648 3189.2806 3196.5290 3205.2520 3239.5635 3491.1477 3496.4843 6.5723 7.3037 6.5641 5.8600 7.9024 5.6224 5.8911 6.7278 6.7096 7.1822 7.2383 4.6382 9.9895 7.1221 5.4138 5.7840 6.1444 6.6182 7.0916 6.8806 2.5631 7.8946 5.2012 5.1018 4.2957 6.2781 5.4239 2.7415 3.5122 4.4439 2.9383 5.8505 4.9379 4.4634 4.1182 3.5375 2.8146 6.0551 6.6643 3.0546 1.2483 3.5686 6.1629 4.9309 2.3165 5.4387 2.5745 3.0093 1.4349 5.8393 4.9814 6.1262 2.2605 2.6599 4.8943 4.2395 1.3782 2.0941 3.4402 1.2806 3.7092 1.8019 1.7643 4.6949 1.5434 2.9376 3.6498 3.9420 1.5658 4.3640 1.3712 1.6957 2.6123 4.0485 1.2407 2.3086 2.2374 2.4220 1.6853 1.4974 1.5677 1.3534 1.0857 1.8493 1.7742 1.3043 1.2056 1.2473 1.9855 1.2719 1.3508 2.1318 2.5119 1.4435 1.4427 2.1887 1.3020 1.9326 1.9327 4.6520 1.1126 1.1144 1.2426 1.9402 6.5784 2.1483 1.6016 6.0044 5.9717 7.4622 7.7999 4.9103 9.8758 12.7613 1.0822 1.0627 1.0606 1.0629 1.0882 1.0978 1.1030 1.1022 1.0959 1.0923 1.0909 1.0930 1.0958 1.0978 1.1026 1.1007 1.0641 1.0783 0.0008 0.0011 0.0026 0.0036 0.0077 0.0060 0.0084 0.0124 0.0159 0.0185 0.0334 0.0408 0.1108 0.0876 0.0910 0.1095 0.1524 0.1726 0.2446 0.2866 0.1180 0.3838 0.2922 0.3346 0.3308 0.5166 0.4571 0.2559 0.3692 0.5165 0.3483 0.7423 0.7263 0.7689 0.7510 0.6583 0.5467 1.2508 1.3924 0.6704 0.2925 0.8614 1.4985 1.2394 0.6018 1.4558 0.7267 0.8827 0.4233 1.7744 1.5508 1.9882 0.7643 1.0007 1.8896 1.6845 0.5778 0.8972 1.5440 0.5775 1.7951 0.8825 0.8789 2.4015 0.8416 1.6180 2.0543 2.2728 0.9232 2.6317 0.8495 1.0805 1.7014 2.6878 0.8550 1.6071 1.5866 1.7337 1.2580 1.1286 1.2321 1.1133 0.8967 1.5643 1.5056 1.1170 1.0597 1.1168 1.7994 1.1573 1.2423 1.9916 2.4476 1.4267 1.4939 2.3228 1.3887 2.1051 2.1526 5.3951 1.3424 1.3477 1.5454 2.4435 8.4569 2.7652 2.0888 8.5229 8.6827 11.1219 12.0972 7.6308 16.4176 22.9231 5.6925 5.6623 5.6666 5.7625 5.9771 6.0854 6.1801 6.2898 6.4568 6.4507 6.4841 6.5397 6.5669 6.6091 6.6740 6.8060 7.6411 7.7673 0.1160 2.1880 1.0053 0.6575 0.1872 0.3703 1.0284 1.9389 4.0894 4.0727 1.8973 1.6992 2.1438 0.4686 1.0271 0.2162 2.8629 5.9017 2.4963 8.6436 1.5759 1.8181 3.3767 1.8231 4.8613 6.9079 11.7849 0.1587 3.2471 22.7754 0.3418 31.0523 12.0427 21.7651 10.5621 4.6834 35.3198 0.6408 6.1168 11.2060 27.7798 24.4457 0.2421 10.1669 80.1654 1.0707 43.8951 1.3214 120.9773 34.8362 4.8479 0.5206 44.1725 48.4188 7.2624 9.7519 11.8358 69.2278 25.3842 4.7042 154.9136 5.6279 2.4755 14.9172 3.6473 67.0921 24.8244 22.8454 2.7895 8.9145 0.4871 12.4989 0.4674 104.4321 12.2608 284.2983 16.9068 111.4109 10.3678 17.2957 18.7492 29.8334 1.6601 49.1365 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