Gaussian 09 GINC-KIMIK2034 CBGUSER 000286601 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 374.26009999999974 0 1 AuxInfo=1/0/N:27,26,21,24,25,19,20,22,23,15,16,17,11,18,12,10,13,14,9,7,8,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:46SOOOO1O1O1O1NCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;s9;s2s10;s1;s4s7s10;s3s8s9;s12;s12;s3;s17;s15;s16;s19s20;s18;s18;s22;s23;s24s25;s4;s10;s11;s11;s9;s15;s16;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5139.inp" -scrdir="/scratch/" chk=000286601.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286601 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 16 16 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 3 4 4 7 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 27 27 2 5 6 12 11 14 17 13 27 13 14 10 14 31 11 13 28 29 30 15 16 19 32 20 33 18 34 35 22 23 21 36 21 37 38 24 39 25 40 26 41 26 42 43 44 45 46 1.7104 1.4365 1.4446 1.7092 1.4257 1.3824 1.4657 1.3658 1.4577 1.2079 1.2153 1.468 1.3923 1.0232 1.5492 1.5382 1.1338 1.1083 1.1112 1.4024 1.4001 1.3955 1.0968 1.3984 1.1018 1.5015 1.1067 1.1075 1.4018 1.4031 1.4011 1.0894 1.398 1.0903 1.0915 1.3981 1.0886 1.3966 1.0947 1.3984 1.0885 1.3992 1.0889 1.0886 1.0941 1.0935 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 14 13 10 10 14 9 9 9 11 11 13 2 2 2 10 10 29 1 1 15 4 4 7 3 3 8 12 12 19 12 12 20 3 3 3 18 18 34 17 17 22 15 15 21 16 16 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 4 4 4 44 44 45 1 1 1 1 1 1 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 5 6 12 6 12 12 11 17 27 14 31 31 11 13 28 13 28 28 10 29 30 29 30 30 15 16 16 7 10 10 8 9 9 19 32 32 20 33 33 18 34 35 34 35 35 22 23 23 21 36 36 21 37 37 20 38 38 24 39 39 25 40 40 26 41 41 26 42 42 25 43 43 44 45 46 45 46 46 105.8483 104.2963 99.3514 119.781 111.7996 113.0016 119.5758 116.1543 116.6537 119.7866 117.01 121.0706 109.5948 110.8526 109.5745 109.4881 109.1108 108.187 109.2794 112.1983 104.3399 110.3446 110.2577 110.2683 119.5402 120.2837 120.1758 123.813 107.3025 128.8845 124.6954 108.321 126.9644 119.9385 120.1166 119.9447 119.7996 120.6913 119.5087 109.8444 100.4814 109.0016 113.7868 112.7248 110.252 120.3041 119.7913 119.9045 119.8577 120.0595 120.0827 119.9865 119.7229 120.2902 120.2413 119.8111 119.9476 119.9131 120.2419 119.8443 119.9609 119.6614 120.3735 120.1288 119.8692 120.0018 120.1031 119.8516 120.0453 119.9869 120.0125 120.0005 102.5959 110.3492 107.3644 112.3123 112.1296 111.6048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 12 2 2 5 5 6 6 1 1 1 17 17 14 14 14 27 27 13 13 13 14 14 14 31 31 31 10 10 31 31 9 9 9 13 13 13 28 28 28 9 9 11 11 28 28 1 1 16 16 1 1 15 15 12 12 32 32 12 12 33 33 3 3 34 34 35 35 17 17 23 23 17 17 22 22 15 15 36 36 16 16 37 37 18 18 39 39 18 18 40 40 22 22 41 41 23 23 42 42 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 12 12 12 12 12 12 11 11 11 14 14 17 17 17 13 13 27 27 27 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 11 11 15 16 15 16 15 16 10 29 30 8 9 18 34 35 7 10 44 45 46 11 13 28 11 13 28 3 8 3 8 2 29 30 2 29 30 2 29 30 4 7 4 7 4 7 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 22 23 22 23 22 23 24 39 24 39 25 40 25 40 20 38 20 38 19 38 19 38 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 43 92.3922 -34.8478 -151.6326 -104.5154 75.2897 6.8277 -173.3672 145.4989 -34.6959 112.2029 -10.5176 -129.8906 -7.0046 171.497 -83.7817 156.0302 40.1801 -13.7363 166.2292 169.6684 49.8147 -72.018 146.9209 -92.1125 27.2235 -49.4946 71.472 -169.192 169.2889 -12.253 6.3834 -175.1585 54.8195 178.6398 -59.3091 -66.969 56.8514 178.9024 174.8007 -61.379 60.672 158.2174 -21.8194 -80.753 99.2102 38.0511 -141.9856 -179.8982 -0.0524 0.2964 -179.8577 179.9444 -0.2725 -0.2517 179.5314 -0.19 179.917 179.9639 0.0709 0.1016 179.8843 -179.684 0.0986 -96.3647 83.7651 15.3774 -164.4928 141.8706 -37.9996 -179.2826 1.0236 0.5874 -179.1064 179.3803 -1.3617 -0.4904 178.7676 0.0405 -179.8939 179.9335 -0.001 0.0038 179.9382 -179.7776 0.1568 -0.2604 179.9029 179.4346 -0.4021 0.0656 179.9917 -179.1871 0.7391 -0.1649 179.9825 179.6716 -0.181 0.2624 -179.8849 -179.6635 0.1891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 276 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= 20910 NPrTT= 106653 LenC2= 16664 LenP2D= 49931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.07D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00399 0.00623 0.00745 0.00920 0.01025 0.01128 0.01337 0.01535 0.01648 0.01835 0.01908 0.02057 0.02068 0.02083 0.02088 0.02092 0.02098 0.02103 0.02104 0.02106 0.02110 0.02111 0.02112 0.02113 0.02119 0.02121 0.02123 0.02234 0.02354 0.03664 0.04699 0.05166 0.05815 0.06218 0.06526 0.06998 0.07103 0.07517 0.08243 0.10300 0.10722 0.10814 0.11672 0.11981 0.13392 0.14004 0.14458 0.15561 0.15884 0.15975 0.15994 0.15998 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16035 0.16173 0.16350 0.16658 0.17752 0.18219 0.20008 0.20972 0.21927 0.21999 0.22014 0.22022 0.22159 0.22864 0.23384 0.23844 0.24734 0.24839 0.24971 0.25015 0.25163 0.25517 0.25570 0.26559 0.28497 0.28861 0.29079 0.30246 0.32095 0.32569 0.32861 0.32886 0.33088 0.33265 0.33524 0.33657 0.34038 0.34342 0.34383 0.34453 0.34652 0.34787 0.34882 0.34950 0.34964 0.34980 0.35022 0.36145 0.37470 0.38002 0.38781 0.40788 0.41523 0.41673 0.41833 0.41961 0.43842 0.45363 0.45492 0.45602 0.45750 0.45786 0.45865 0.46193 0.47065 0.47679 0.49194 0.50952 0.58246 0.94950 0.99210 1.01036 1.19551 RFO step: Lambda=-4.85860388D-08. 1 2 0.00149954 0.00000091 0.00000048 0.00000022 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 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 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 3.58950 3.05101 3.06843 3.55536 2.79478 2.65210 2.84013 2.61069 2.80806 2.36467 2.38275 2.74794 2.60135 1.93137 2.92743 2.91562 2.08791 2.09016 2.08627 2.65401 2.65487 2.67161 2.06828 2.67378 2.07106 2.86001 2.08141 2.08565 2.67923 2.68279 2.67366 2.06848 2.67472 2.06845 2.06970 2.66997 2.07327 2.66866 2.07108 2.67277 2.07074 2.67424 2.07076 2.07109 2.07567 2.08304 2.08328 1.89871 1.85753 1.70617 2.08267 1.91099 1.96735 1.99850 2.01319 2.02685 2.11542 2.06622 2.08674 1.91655 1.96001 1.90318 1.92098 1.89067 1.87063 1.92070 1.94519 1.83347 1.91886 1.92188 1.92226 2.03031 2.07098 2.18177 2.17307 1.90988 2.19963 2.18359 1.91129 2.18830 2.04331 2.10810 2.13176 2.03498 2.12998 2.11816 1.95152 1.79556 1.87883 1.95193 1.94928 1.92985 2.10228 2.10103 2.07987 2.09654 2.08577 2.10087 2.10365 2.07925 2.10028 2.10610 2.08794 2.08914 2.10466 2.08586 2.09266 2.09947 2.07776 2.10588 2.09330 2.09460 2.09528 2.09795 2.09151 2.09371 2.09111 2.09559 2.09648 1.82898 1.92293 1.89422 1.94435 1.94482 1.92575 1.75186 -0.51307 -2.54678 -1.90879 1.24875 0.06592 -3.05972 2.42837 -0.69727 1.89183 -0.24168 -2.32306 -0.04723 3.09090 -1.59017 2.59571 0.55704 -0.13592 2.97013 3.05536 0.96195 -1.14831 2.62495 -1.51479 0.55587 -0.70153 1.44192 -2.77061 3.03910 -0.10596 0.08453 -3.06053 0.84619 2.99521 -1.16691 -1.32014 0.82888 2.94994 2.92298 -1.21118 0.90988 2.81374 -0.36408 -1.32850 1.77688 0.72402 -2.45379 -3.11780 0.01777 0.00670 -3.14091 3.11828 -0.03498 -0.00586 3.12407 -0.00366 3.13919 -3.13914 0.00370 0.00200 3.13821 -3.12801 0.00819 -1.63319 1.51232 0.36998 -2.76770 2.54332 -0.59437 -3.14045 0.00356 -0.00272 3.14129 3.14150 -0.01261 0.00377 3.13284 0.00028 -3.14060 3.14061 -0.00027 0.00057 3.14146 -3.13557 0.00532 0.00113 3.13963 3.14029 -0.00439 -0.00324 -3.14080 -3.13211 0.01351 -0.00055 3.13893 -3.13905 0.00043 0.00160 -3.13787 3.13916 -0.00032 -0.00004 0.00003 0.00000 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00005 0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00038 0.00001 0.00001 -0.00002 0.00004 0.00011 -0.00014 -0.00018 -0.00017 0.00027 0.00039 0.00039 0.00041 0.00036 0.00072 0.00075 0.00070 0.00048 0.00051 0.00046 0.00000 0.00007 0.00025 0.00032 0.00004 -0.00001 0.00013 0.00001 -0.00005 0.00010 0.00017 0.00011 0.00026 0.00015 0.00027 0.00019 0.00031 0.00006 0.00018 0.00009 -0.00001 0.00010 0.00000 -0.00013 -0.00007 -0.00014 -0.00008 -0.00002 -0.00002 0.00008 0.00008 0.00010 0.00007 0.00004 0.00001 0.00061 0.00058 0.00062 0.00058 0.00064 0.00061 -0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00007 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00008 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00037 0.00011 0.00002 0.00010 0.00015 0.00000 0.00006 -0.00004 0.00002 0.00004 -0.00002 0.00000 0.00005 -0.00001 0.00002 0.00013 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00011 -0.00008 0.00025 0.00004 -0.00017 -0.00007 0.00015 -0.00002 0.00005 -0.00007 -0.00003 0.00006 0.00000 -0.00001 0.00013 0.00000 -0.00002 -0.00011 0.00000 -0.00012 -0.00005 -0.00001 0.00009 0.00010 -0.00002 0.00005 -0.00002 0.00004 -0.00004 -0.00001 0.00004 0.00004 -0.00007 0.00000 -0.00002 0.00001 0.00003 -0.00005 0.00002 -0.00007 0.00001 -0.00001 0.00008 -0.00004 0.00003 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00007 0.00012 0.00006 0.00007 0.00095 0.00082 0.00112 0.00099 0.00094 0.00081 0.00005 0.00015 0.00013 0.00044 0.00032 -0.00013 -0.00020 -0.00023 0.00022 -0.00004 0.00043 0.00046 0.00039 0.00082 0.00081 0.00076 0.00060 0.00059 0.00054 0.00024 0.00012 0.00047 0.00035 0.00015 -0.00001 0.00017 0.00017 0.00001 0.00018 0.00030 0.00014 0.00032 0.00008 -0.00018 0.00007 -0.00019 -0.00001 -0.00027 0.00003 -0.00016 0.00016 -0.00002 -0.00008 -0.00017 -0.00022 -0.00031 -0.00003 -0.00003 0.00015 0.00016 0.00014 0.00009 0.00024 0.00019 0.00097 0.00091 0.00099 0.00094 0.00106 0.00101 -0.00005 -0.00005 0.00001 0.00001 0.00002 -0.00006 -0.00003 -0.00011 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00004 0.00000 0.00012 0.00008 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 3.58913 3.05112 3.06846 3.55546 2.79493 2.65210 2.84018 2.61065 2.80808 2.36471 2.38273 2.74794 2.60140 1.93136 2.92745 2.91574 2.08795 2.09017 2.08624 2.65402 2.65485 2.67161 2.06827 2.67379 2.07104 2.86002 2.08141 2.08564 2.67923 2.68278 2.67366 2.06848 2.67471 2.06845 2.06970 2.66996 2.07327 2.66867 2.07108 2.67278 2.07074 2.67423 2.07076 2.07109 2.07567 2.08304 2.08327 1.89882 1.85745 1.70642 2.08271 1.91082 1.96727 1.99865 2.01317 2.02690 2.11535 2.06619 2.08680 1.91655 1.96000 1.90331 1.92098 1.89065 1.87052 1.92070 1.94507 1.83341 1.91885 1.92197 1.92236 2.03029 2.07103 2.18175 2.17311 1.90984 2.19962 2.18362 1.91133 2.18822 2.04331 2.10809 2.13177 2.03501 2.12993 2.11818 1.95145 1.79558 1.87881 1.95202 1.94925 1.92987 2.10233 2.10097 2.07988 2.09655 2.08577 2.10087 2.10363 2.07927 2.10027 2.10610 2.08796 2.08913 2.10464 2.08586 2.09268 2.09948 2.07777 2.10586 2.09331 2.09460 2.09527 2.09793 2.09153 2.09371 2.09112 2.09558 2.09648 1.82893 1.92292 1.89421 1.94436 1.94480 1.92582 1.75198 -0.51301 -2.54671 -1.90784 1.24958 0.06704 -3.05873 2.42931 -0.69646 1.89189 -0.24153 -2.32294 -0.04680 3.09122 -1.59030 2.59551 0.55681 -0.13570 2.97009 3.05579 0.96241 -1.14792 2.62576 -1.51398 0.55663 -0.70093 1.44252 -2.77007 3.03934 -0.10584 0.08500 -3.06018 0.84635 2.99521 -1.16674 -1.31998 0.82888 2.95012 2.92329 -1.21104 0.91020 2.81382 -0.36426 -1.32842 1.77669 0.72401 -2.45406 -3.11778 0.01761 0.00687 -3.14093 3.11820 -0.03515 -0.00608 3.12376 -0.00369 3.13916 -3.13899 0.00387 0.00215 3.13830 -3.12777 0.00838 -1.63222 1.51323 0.37097 -2.76677 2.54438 -0.59336 -3.14050 0.00351 -0.00271 3.14130 3.14152 -0.01267 0.00373 3.13273 0.00026 -3.14062 3.14058 -0.00029 0.00054 3.14141 -3.13554 0.00533 0.00114 3.13965 3.14031 -0.00437 -0.00320 -3.14080 -3.13199 0.01359 -0.00056 3.13891 -3.13907 0.00041 0.00159 -3.13788 3.13919 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.005817 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.909999e-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 1 1 1 1 2 3 3 4 4 7 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 27 27 27 2 5 6 12 11 14 17 13 27 13 14 10 14 31 11 13 28 29 30 15 16 19 32 20 33 18 34 35 22 23 21 36 21 37 38 24 39 25 40 26 41 26 42 43 44 45 46 1.8995 1.6145 1.6237 1.8814 1.4789 1.4034 1.5029 1.3815 1.486 1.2513 1.2609 1.4541 1.3766 1.022 1.5491 1.5429 1.1049 1.1061 1.104 1.4044 1.4049 1.4138 1.0945 1.4149 1.096 1.5135 1.1014 1.1037 1.4178 1.4197 1.4148 1.0946 1.4154 1.0946 1.0952 1.4129 1.0971 1.4122 1.096 1.4144 1.0958 1.4151 1.0958 1.096 1.0984 1.1023 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 14 13 10 10 14 9 9 9 11 11 13 2 2 2 10 10 29 1 1 15 4 4 7 3 3 8 12 12 19 12 12 20 3 3 3 18 18 34 17 17 22 15 15 21 16 16 21 19 19 20 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 4 4 4 44 44 45 1 1 1 1 1 1 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 5 6 12 6 12 12 11 17 27 14 31 31 11 13 28 13 28 28 10 29 30 29 30 30 15 16 16 7 10 10 8 9 9 19 32 32 20 33 33 18 34 35 34 35 35 22 23 23 21 36 36 21 37 37 20 38 38 24 39 39 25 40 40 26 41 41 26 42 42 25 43 43 44 45 46 45 46 46 108.7882 106.4288 97.7564 119.3283 109.4919 112.7207 114.5056 115.3474 116.1297 121.2046 118.3857 119.5614 109.81 112.3005 109.0442 110.0638 108.3272 107.1793 110.0482 111.4512 105.05 109.9425 110.1155 110.1375 116.3282 118.6585 125.0063 124.5075 109.4281 126.0297 125.1104 109.5091 125.3802 117.0729 120.7854 122.1408 116.596 122.0391 121.3614 111.8139 102.8782 107.6488 111.8376 111.6857 110.5721 120.4518 120.3799 119.1679 120.1231 119.5059 120.371 120.5302 119.1321 120.3369 120.6706 119.6303 119.6991 120.588 119.5111 119.9007 120.2907 119.0471 120.6583 119.9371 120.0118 120.0509 120.204 119.8349 119.9608 119.812 120.0684 120.1196 104.7927 110.1756 108.5307 111.403 111.4297 110.3373 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 12 2 2 5 5 6 6 1 1 1 17 17 14 14 14 27 27 13 13 13 14 14 14 31 31 31 10 10 31 31 9 9 9 13 13 13 28 28 28 9 9 11 11 28 28 1 1 16 16 1 1 15 15 12 12 32 32 12 12 33 33 3 3 34 34 35 35 17 17 23 23 17 17 22 22 15 15 36 36 16 16 37 37 18 18 39 39 18 18 40 40 22 22 41 41 23 23 42 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 12 12 12 12 12 12 11 11 11 14 14 17 17 17 13 13 27 27 27 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 18 18 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 11 11 15 16 15 16 15 16 10 29 30 8 9 18 34 35 7 10 44 45 46 11 13 28 11 13 28 3 8 3 8 2 29 30 2 29 30 2 29 30 4 7 4 7 4 7 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 22 23 22 23 22 23 24 39 24 39 25 40 25 40 20 38 20 38 19 38 19 38 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 100.3741 -29.3965 -145.9197 -109.3655 71.5484 3.777 -175.3091 139.1356 -39.9505 108.394 -13.8475 -133.1018 -2.7063 177.0955 -91.11 148.7234 31.9158 -7.7874 170.176 175.0591 55.1159 -65.7932 150.3983 -86.791 31.8488 -40.1946 82.6161 -158.7442 174.1278 -6.0711 4.8432 -175.3557 48.4833 171.6131 -66.8588 -75.6387 47.4911 169.0192 167.4745 -69.3957 52.1324 161.2153 -20.86 -76.1172 101.8074 41.4834 -140.5919 -178.6369 1.0183 0.3841 -179.9608 178.6643 -2.0039 -0.3357 178.9961 -0.2095 179.8623 -179.8596 0.2122 0.1148 179.8061 -179.2219 0.4694 -93.5747 86.6493 21.1982 -158.5778 145.7213 -34.0547 -179.9343 0.2043 -0.1557 179.9829 179.9945 -0.7225 0.2157 179.4987 0.0163 -179.9431 179.9439 -0.0155 0.0328 179.9922 -179.6548 0.3046 0.0645 179.8875 179.9254 -0.2517 -0.1854 -179.9544 -179.4567 0.7743 -0.0314 179.8474 -179.8543 0.0245 0.092 -179.7868 179.8607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.26009999999974 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8.019583 4.636735 6.999253 5.926804 5.054080 10.580104 8.002149 3.771668 2.533139 11.599418 9.310509 11.034117 4.340346 0.000000 10.872754 9.070862 5.442729 10.668203 11.613502 11.635931 9.784780 6.788280 7.204586 8.468434 9.019333 10.740681 9.619019 6.412530 11.224676 10.475006 4.721866 3.449874 11.447678 10.721508 11.203654 2.178482 3.924543 1.095790 3.442030 2.180234 11.962659 8.457884 10.070914 8.504685 7.154601 11.591527 10.276703 4.774182 5.533184 11.980503 10.720371 11.566532 2.507899 5.020435 0.000000 10.400627 8.544807 5.372544 8.824327 11.220566 10.675993 8.857338 4.983577 6.352972 7.055946 7.790030 10.924383 8.249375 5.391081 11.792428 10.692085 4.719846 3.447313 12.435226 11.409857 12.254085 3.918813 2.175961 3.441304 1.095799 2.179974 10.188474 6.483279 8.573325 7.195461 6.895734 12.095223 10.143134 5.572967 4.818753 13.206915 11.447497 12.907683 5.015942 2.516251 4.347979 0.000000 11.375492 9.482816 6.169776 10.582329 12.062578 11.957091 10.233563 6.669504 7.529966 8.512217 9.058449 11.642483 9.785629 6.673488 12.278645 11.470718 5.449616 3.936165 12.752697 11.985613 12.611325 3.441318 3.443958 2.180576 2.181825 1.095975 11.967197 8.188830 9.985044 8.387816 7.769647 12.547986 11.120422 5.947097 5.946030 13.373908 12.048183 13.137528 4.347287 4.354781 2.512224 2.512362 0.000000 5.447411 5.691680 7.530324 2.061072 6.581174 3.946371 3.819828 6.057570 5.700152 4.445136 4.893589 6.495135 3.306162 6.295622 7.812166 6.206899 8.506787 9.458703 8.772811 7.398731 8.589561 10.695359 9.326673 11.686674 10.446233 11.574892 1.098397 4.409428 4.226649 5.766355 6.263834 8.199173 5.298274 9.127201 8.052916 9.800386 7.531172 9.513967 10.986968 8.479723 12.653050 10.553016 12.469104 0.000000 5.367038 5.510838 6.580850 2.133777 6.785356 4.035029 2.647259 5.391974 5.073527 4.163408 4.982701 5.912971 2.695276 5.525826 7.288014 5.259073 7.492540 8.644044 8.019797 6.259208 7.572290 9.852513 8.729880 10.983119 9.986107 11.045075 1.102296 4.366488 4.663837 5.966621 5.555698 7.895391 4.234195 7.955543 7.013558 9.094131 6.180537 8.391682 10.016066 7.945507 11.922027 10.248552 12.023196 1.818023 0.000000 4.030796 4.651930 7.070860 2.112979 5.279824 2.494237 2.860460 6.148769 5.176398 4.071042 4.307821 4.846092 2.746748 6.023211 6.139139 4.556395 8.231847 9.293023 7.043242 5.734679 6.868338 10.393818 9.410968 11.471966 10.587330 11.561914 1.102425 4.487026 3.740470 5.351468 5.463508 6.591256 3.743088 8.700354 7.959500 8.062891 5.951594 7.796053 10.522734 8.716800 12.352677 10.860887 12.500623 1.818419 1.809717 0.000000 0.2604576 0.0825980 0.0733884 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 303 303 303 303 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 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= 20910 NPrTT= 106653 LenC2= 16423 LenP2D= 48849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.07D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 303 303 303 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1674.03882208319 -1673.92543243539 0.113389647799 -1674.52913589800 -0.603703462615 -1674.61081814404 -0.081682246042 -1674.78726923758 -0.176451093535 -1674.79675190547 -0.009482667893 -1674.79899067811 -0.002238772639 -1674.79935167146 -0.000360993348 -1674.79940538800 -0.000053716545 -1674.79922226443 0.000183123570 -1674.79922298142 -0.000000716991 -1674.79922252551 0.000000455912 -1674.79922656599 -0.000004040476 -1674.79922678179 -0.000000215799 -1674.79922679306 -0.000000011271 -1674.79922679343 -0.000000000369 -1674.79922679356 -0.000000000131 -1674.79922679357 -0.000000000006 -1674.79922679 18 1.670255922401e+03 -9.291830060767e+03 3.266476319251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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. 3.76129425e-01 -9.36944917e-01 -1.16708551e+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 8 8 8 8 8 8 8 7 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 -0.069392507 -0.043669395 -0.071723305 -0.041319814 -0.028895089 -0.015103163 0.013312808 -0.011100734 -0.005020000 -0.003626459 0.004577642 0.014741228 0.072981188 -0.097642424 0.152254248 0.047224273 0.183332312 -0.024239255 0.015982325 -0.024077661 -0.058905348 -0.024273629 0.055938560 0.017422682 -0.000108066 0.012354699 0.004558660 -0.013707753 0.000004699 0.003006273 -0.016407461 0.015751278 0.016431095 0.009325027 -0.037147031 -0.055468852 -0.023599359 0.017164613 0.054171036 0.039119071 -0.050983405 -0.006749796 0.002366514 -0.005950754 0.018926931 -0.006404008 0.021614654 -0.001320097 -0.002618875 -0.000169468 -0.012851537 0.001698046 0.004329578 -0.011311227 0.002755016 -0.006744086 -0.001954407 -0.001472054 0.004282584 -0.006099398 0.001789652 -0.007806583 -0.008831178 0.000390634 -0.003902981 -0.003696026 0.001725369 0.011696011 0.003235109 -0.003155789 -0.010260991 -0.001147949 -0.001718208 0.004986258 0.008064133 -0.006697246 -0.003774395 0.007469021 0.004447394 0.005176174 0.004230173 0.008995422 -0.012948791 -0.008984208 -0.001366251 0.000091845 -0.000675334 0.000415872 0.006722613 -0.002048245 -0.004062360 0.000369251 -0.000562714 -0.000470611 0.001468880 0.000098354 0.000858441 -0.004280078 0.000829436 -0.007346994 0.002067248 0.002218740 -0.000511508 -0.001766238 0.000947347 0.001135890 -0.003002839 0.000923976 -0.000778612 0.001687384 -0.001917767 0.000369028 -0.001542778 -0.002257215 0.001398388 -0.002156160 -0.004838368 -0.000528451 0.000114942 -0.001083859 -0.002115146 -0.004630658 -0.000313459 -0.001300267 0.002598691 0.003692002 -0.003314245 -0.001924418 0.003394131 0.005304657 0.004722262 -0.001917926 0.001460088 0.001992946 -0.005781450 0.003240568 0.001331833 -0.001812491 0.183332312 0.028799369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1674.88872248062 -1674.88873951463 -0.000017034017 -1674.88873635603 0.000003158607 -1674.88873968807 -0.000003332048 -1674.88873977201 -0.000000083941 -1674.88873978417 -0.000000012160 -1674.88873979007 -0.000000005892 -1674.88873979035 -0.000000000285 -1674.88873979044 -0.000000000092 -1674.88873979 9 1.667850711525e+03 -9.143207486774e+03 3.194141340509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 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 -88.321650 -18.816120 -18.811581 -18.796453 -18.794708 -18.793344 -18.771494 -18.745153 -14.031902 -10.043901 -10.037668 -9.981133 -9.974546 -9.971058 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AuxInfo=1/0/N:27,26,21,24,25,19,20,22,23,15,16,17,11,18,12,10,13,14,9,7,8,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:46SOOOO1O1O1O1NCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;s9;s2s10;s1;s4s7s10;s3s8s9;s12;s12;s3;s17;s15;s16;s19s20;s18;s18;s22;s23;s24s25;s4;s10;s11;s11;s9;s15;s16;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000286601 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H19NO7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.26009999999974 0 1 AuxInfo=1/0/N:27,26,21,24,25,19,20,22,23,15,16,17,11,18,12,10,13,14,9,7,8,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:46SOOOO1O1O1O1NCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;s9;s2s10;s1;s4s7s10;s3s8s9;s12;s12;s3;s17;s15;s16;s19s20;s18;s18;s22;s23;s24s25;s4;s10;s11;s11;s9;s15;s16;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7775.inp" -scrdir="/scratch/" chk=000286601-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 000286601 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 16 16 16 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000251 0.000050 0.072365 0.025498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.709573e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2606.3266911750 316 736 316 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 374.26009999999974 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8.188830 9.985044 8.387816 7.769647 12.547986 11.120422 5.947097 5.946030 13.373908 12.048183 13.137528 4.347287 4.354781 2.512225 2.512361 0.000000 5.447411 5.691680 7.530324 2.061071 6.581174 3.946371 3.819828 6.057569 5.700153 4.445135 4.893588 6.495135 3.306162 6.295622 7.812166 6.206899 8.506787 9.458702 8.772812 7.398731 8.589561 10.695358 9.326672 11.686673 10.446232 11.574891 1.098397 4.409428 4.226649 5.766355 6.263833 8.199173 5.298274 9.127200 8.052915 9.800386 7.531172 9.513967 10.986968 8.479722 12.653050 10.553016 12.469104 0.000000 5.367039 5.510838 6.580850 2.133776 6.785356 4.035030 2.647260 5.391974 5.073528 4.163408 4.982701 5.912972 2.695276 5.525826 7.288015 5.259073 7.492540 8.644044 8.019798 6.259208 7.572292 9.852513 8.729880 10.983119 9.986107 11.045075 1.102296 4.366488 4.663837 5.966621 5.555698 7.895392 4.234195 7.955543 7.013558 9.094132 6.180537 8.391682 10.016067 7.945507 11.922027 10.248552 12.023196 1.818022 0.000000 4.030796 4.651930 7.070861 2.112979 5.279824 2.494237 2.860460 6.148769 5.176399 4.071042 4.307821 4.846092 2.746749 6.023211 6.139139 4.556395 8.231847 9.293023 7.043242 5.734678 6.868338 10.393817 9.410968 11.471966 10.587330 11.561914 1.102425 4.487027 3.740471 5.351468 5.463508 6.591256 3.743088 8.700354 7.959501 8.062891 5.951594 7.796053 10.522734 8.716800 12.352677 10.860888 12.500623 1.818419 1.809717 0.000000 C18H19NO7S 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 0 374.26009999999974 AuxInfo=1/0/N:27,26,21,24,25,19,20,22,23,15,16,17,11,18,12,10,13,14,9,7,8,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,17.3,18.3,20.1,21.1,22.1,23.1/rA:46SOOOO1O1O1O1NCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;;;s9;s2s10;s1;s4s7s10;s3s8s9;s12;s12;s3;s17;s15;s16;s19s20;s18;s18;s22;s23;s24s25;s4;s10;s11;s11;s9;s15;s16;s17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2604576 0.0825980 0.0733884 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= 20910 NPrTT= 106653 LenC2= 16423 LenP2D= 48849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.07D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 302 303 303 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1674.07387009199 -1673.19780828434 0.876061807654 -1674.10147188742 -0.903663603087 -1674.47451041823 -0.373038530811 -1674.74482113310 -0.270310714862 -1674.82852595855 -0.083704825450 -1674.87305917439 -0.044533215842 -1674.87991436737 -0.006855192983 -1674.88797354852 -0.008059181153 -1674.88850980071 -0.000536252188 -1674.88859455487 -0.000084754158 -1674.88860317583 -0.000008620963 -1674.88872437445 -0.000121198615 -1674.88872553836 -0.000001163908 -1674.88871760804 0.000007930319 -1674.88872745866 -0.000009850622 -1674.88872826354 -0.000000804885 -1674.88872829940 -0.000000035855 -1674.88872830400 -0.000000004600 -1674.88872830441 -0.000000000409 -1674.88872830441 -0.000000000004 -1674.88872830450 -0.000000000093 -1674.88872830 22 1.667850836570e+03 -9.143207739425e+03 3.194141483376e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 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= 939523316 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= 650000000 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= 2.19D-14 1.00D-09 XBig12= 5.27D+02 7.76D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 3.19D+02 3.31D+00. 138 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 1.11D+00 1.71D-01. 138 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 6.66D-04 2.15D-03. 113 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 1.02D-07 2.49D-05. 14 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 1.16D-11 3.77D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 2.66D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 682 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.632 -13.710 269.588 12.647 -15.524 212.465 424.489 -31.241 553.956 8.008 -12.591 456.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6829.300S 2018-04-24T17:27:02.000+02:00 -88.32165 -18.81613 -18.81158 -18.79644 -18.79473 -18.79334 -18.77150 -18.74516 -14.03191 -10.04390 -10.03768 -9.98112 -9.97455 -9.97106 -9.95408 -9.95033 -9.94953 -9.94498 -9.94362 -9.94291 -9.94158 -9.91552 -9.90874 -9.90850 -9.90808 -9.90654 -9.90336 -7.91249 -5.93234 -5.93084 -5.92959 -1.01945 -1.00716 -1.00318 -0.94165 -0.93108 -0.92265 -0.90782 -0.86037 -0.82088 -0.77833 -0.73748 -0.72384 -0.71499 -0.69893 -0.67481 -0.66799 -0.64991 -0.62856 -0.59188 -0.58532 -0.56274 -0.55538 -0.54763 -0.52981 -0.52022 -0.50873 -0.48905 -0.48118 -0.47092 -0.45860 -0.45429 -0.44761 -0.44087 -0.43690 -0.42386 -0.42261 -0.42012 -0.41797 -0.41123 -0.40469 -0.40223 -0.39708 -0.38934 -0.38202 -0.37564 -0.37335 -0.36463 -0.36071 -0.35918 -0.35395 -0.34838 -0.34178 -0.33684 -0.32614 -0.31290 -0.30993 -0.30721 -0.29380 -0.28200 -0.27799 -0.27675 -0.26861 -0.26689 -0.26224 -0.25986 -0.25197 -0.24747 -0.24192 -0.23021 -0.22698 -0.22614 -0.22095 -0.13563 -0.09573 -0.07295 -0.05791 -0.04905 -0.04806 -0.03846 -0.00985 -0.00782 -0.00026 0.03674 0.05262 0.06470 0.06828 0.09105 0.09450 0.09751 0.09879 0.10385 0.10616 0.10884 0.11817 0.12000 0.12823 0.13046 0.13679 0.13777 0.14073 0.14580 0.14745 0.15625 0.16143 0.16298 0.16893 0.17587 0.18474 0.18540 0.18682 0.19233 0.19525 0.20056 0.21624 0.22332 0.23033 0.23492 0.24277 0.24435 0.25053 0.25455 0.26055 0.26442 0.27108 0.28194 0.28427 0.28605 0.29212 0.29775 0.30239 0.30571 0.31302 0.31712 0.32018 0.32353 0.32611 0.33547 0.33993 0.34183 0.34290 0.34855 0.35479 0.35797 0.35936 0.36527 0.36890 0.37594 0.37974 0.38070 0.38472 0.38923 0.39629 0.39769 0.40168 0.40487 0.41290 0.42293 0.43097 0.43669 0.43838 0.44293 0.44486 0.46167 0.46620 0.47216 0.48160 0.49183 0.50393 0.51288 0.51818 0.52204 0.53966 0.55012 0.56423 0.57269 0.57910 0.59307 0.60293 0.61300 0.61600 0.62325 0.62457 0.62617 0.64444 0.64638 0.65803 0.66486 0.68710 0.69310 0.69561 0.70726 0.72256 0.73096 0.74006 0.75845 0.77168 0.78020 0.78761 0.79352 0.81121 0.81979 0.82482 0.83219 0.84523 0.86328 0.86682 0.87666 0.88567 0.88829 0.89916 0.91065 0.92011 0.93054 0.94463 0.95451 0.95956 0.97380 0.98075 0.99124 0.99486 1.00725 1.01430 1.03281 1.04169 1.05710 1.06999 1.07540 1.09169 1.10102 1.10738 1.11994 1.12953 1.13714 1.15967 1.17527 1.17617 1.19439 1.22649 1.25420 1.26982 1.30918 1.32519 1.37336 1.39296 1.39653 1.45627 1.48019 1.49410 1.51177 1.67624 1.69520 1.73416 1.74869 1.76779 5.03152 5.08606 5.14881 7.32625 22.24825 22.29625 22.36140 22.40247 22.49698 22.51290 22.52121 22.52192 22.54414 22.55293 22.59657 22.59909 22.61155 22.64279 22.65384 22.67237 22.74410 22.77472 31.49549 41.38406 41.41016 41.47701 41.51612 41.52500 41.54540 41.56360 191.56069 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 O O O O O O O N 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 0.978881 -0.404053 -0.284714 -0.257219 -0.488466 -0.520046 -0.262487 -0.303843 -0.366394 -0.175656 -0.346764 -0.003173 0.291401 0.309029 -0.273046 -0.250285 -0.477442 0.472528 -0.200624 -0.216797 -0.209902 -0.389889 -0.367529 -0.225611 -0.228196 -0.233264 -0.510974 0.290714 0.262185 0.265115 0.353509 0.295164 0.339336 0.220134 0.244621 0.246887 0.249862 0.241197 0.231999 0.272644 0.226469 0.227658 0.228933 0.234254 0.242784 0.271068 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O O O O N C C C C C C C C C C C C C C C C C C 0.978881 -0.404053 -0.284714 -0.257219 -0.488466 -0.520046 -0.262487 -0.303843 -0.012885 0.115058 0.180537 -0.003173 0.291401 0.309029 0.022119 0.089051 -0.012687 0.472528 0.046263 0.033065 0.031294 -0.157890 -0.094885 0.000858 -0.000538 -0.004331 0.237132 0.00000 -2.29052387e-01 1.30702382e+00 -7.43054802e-01 2.62631944e+02 -1.37098262e+01 2.69587725e+02 1.26472966e+01 -1.55240443e+01 2.12465191e+02 -4.8832 -0.0011 -0.0004 0.0021 2.7372 3.6268 12.7913 14.2882 16.9114 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 12.5969 14.2770 16.7177 35.3169 40.5040 48.3811 54.8896 68.7634 73.2122 85.0467 95.9342 108.7614 120.1576 142.1593 146.3961 156.0171 156.9789 175.8494 207.6434 215.7760 237.8585 247.8873 256.2592 287.2370 302.2437 325.8195 332.5239 340.2808 375.2140 391.0488 404.5282 405.7073 433.6421 469.1531 473.9996 498.3782 521.9645 556.2366 599.8083 602.9125 617.6066 618.7449 636.0160 656.6060 661.3703 687.1718 702.9947 707.0379 746.8532 757.4369 763.6822 801.3087 815.7259 832.9414 856.6365 858.9034 868.7018 875.0728 930.2974 935.3655 946.4372 959.8897 963.4252 972.6075 979.8292 982.5450 989.4703 992.6808 998.7885 1000.6492 1006.2842 1009.8719 1027.3261 1034.2073 1044.8735 1086.2259 1091.0498 1117.0307 1149.3712 1157.1665 1164.3634 1173.0916 1174.8145 1189.2490 1192.4764 1208.6990 1222.0529 1232.9932 1240.8480 1255.5109 1319.6250 1330.7147 1332.9278 1350.2952 1354.3254 1383.0118 1385.7371 1418.5816 1426.5415 1438.4836 1442.3081 1452.1274 1457.3556 1462.4129 1467.7009 1478.8013 1485.1916 1571.9639 1594.5872 1600.4458 1614.9547 1643.8073 1650.6927 3007.4087 3008.6632 3034.9843 3048.9496 3083.0975 3108.8900 3117.8688 3118.9838 3126.9727 3132.1889 3139.0640 3142.3753 3149.8666 3154.9682 3155.9955 3163.9906 3166.8205 3176.7924 3555.3235 5.8112 6.2042 4.6654 4.7232 4.6422 5.6458 5.0007 5.3452 7.1397 9.2073 9.7075 2.6314 1.5399 5.1580 6.7805 5.9205 7.9706 4.8348 5.6736 5.3070 6.4949 8.1612 4.8541 6.2254 4.3512 8.4081 3.8252 3.4404 6.5324 3.0188 2.8192 2.8828 5.7141 4.2114 7.5969 4.7309 6.2480 4.4986 6.3824 4.1003 5.4501 1.5431 4.7415 6.9805 3.3980 2.6322 2.4828 4.1799 6.0290 2.1178 1.3506 4.3150 3.4844 15.4435 1.2361 1.2568 5.4846 5.0631 4.6985 1.5848 1.3404 15.5956 2.5346 6.1532 2.2995 1.4884 4.9629 1.3884 4.0525 1.3622 4.8286 1.3362 2.2209 2.7401 2.0544 1.6150 1.5198 1.3007 2.7636 1.8102 2.5877 1.0544 1.0622 1.1215 1.1320 1.7452 2.8531 1.4350 1.1592 1.4338 1.2738 1.2572 1.4326 1.2535 1.2785 8.1244 7.9190 1.1688 1.1014 2.2530 2.1800 1.0506 1.9077 1.1426 1.0519 1.9831 2.2618 5.5796 6.0929 6.7833 6.0625 9.3445 9.4009 1.0571 1.0288 1.0587 1.0834 1.1077 1.1072 1.1054 1.0864 1.0873 1.0929 1.0921 1.0877 1.0964 1.1052 1.0911 1.1016 1.0960 1.1012 1.0774 0.0005 0.0007 0.0008 0.0035 0.0045 0.0078 0.0089 0.0149 0.0225 0.0392 0.0526 0.0183 0.0131 0.0614 0.0856 0.0849 0.1157 0.0881 0.1441 0.1456 0.2165 0.2955 0.1878 0.3026 0.2342 0.5259 0.2492 0.2347 0.5418 0.2720 0.2718 0.2796 0.6331 0.5461 1.0056 0.6923 1.0029 0.8201 1.3529 0.8782 1.2248 0.3481 1.1301 1.7732 0.8757 0.7323 0.7229 1.2311 1.9814 0.7159 0.4641 1.6324 1.3661 6.3128 0.5344 0.5463 2.4386 2.2843 2.3958 0.8169 0.7074 8.4663 1.3861 3.4295 1.3007 0.8466 2.8628 0.8061 2.3819 0.8036 2.8808 0.8029 1.3810 1.7268 1.3215 1.1227 1.0659 0.9562 2.1510 1.4281 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