Gaussian 09 GINC-KIMIK2032 CBGUSER 000246639 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,23,15,16,13,14,12,10,11,7,8,4,5,9,6,22,1,3,2/E:(4,5)(9,10)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:45O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s5;s5;s9;;s7s12;s8s12;s10;s11s15;s7;s8;s10;s11;s12;s2s3s9;s2;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4804.inp" -scrdir="/scratch/" chk=000246639.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 000246639 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 6 22 23 22 6 7 8 6 9 10 13 17 14 18 11 22 15 19 16 20 13 14 21 24 25 16 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.2129 1.3735 1.4548 1.2109 1.4875 1.415 1.4095 1.5129 1.4065 1.4047 1.3979 1.4938 1.4038 1.4893 1.4053 1.493 1.4081 1.4924 1.406 1.4919 1.4035 1.3993 1.4939 1.0866 1.0871 1.3904 1.0905 1.0898 1.1029 1.1066 1.096 1.0999 1.097 1.1092 1.1035 1.0971 1.1041 1.1041 1.0974 1.1004 1.0981 1.1013 1.0982 1.0958 1.0943 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 6 6 7 6 6 9 1 1 4 4 4 13 4 4 14 5 5 11 5 5 15 9 9 16 13 13 14 7 7 12 8 8 12 10 10 16 11 11 15 7 7 7 28 28 29 8 8 8 31 31 32 10 10 10 34 34 35 11 11 11 37 37 38 12 12 12 40 40 41 2 2 3 2 2 2 43 43 44 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 23 7 8 8 9 10 10 4 5 5 13 17 17 14 18 18 11 22 22 15 19 19 16 20 20 14 21 21 12 24 24 12 25 25 16 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 3 9 9 43 44 45 44 45 45 116.4051 118.5257 121.8459 119.5826 119.8805 120.3818 119.6876 122.5747 119.6239 117.7678 120.0847 120.2876 119.6144 119.6105 121.4698 118.9177 121.093 119.8054 119.0946 119.0718 121.7777 119.15 118.6614 120.9557 120.3823 119.6949 120.0498 120.2504 120.2881 119.9064 119.8009 120.7233 119.476 119.7981 120.9614 119.4648 119.5737 120.4921 119.6571 119.8483 111.3093 110.7167 113.2646 106.556 107.6098 107.0549 111.7308 113.1697 111.865 107.0775 106.4423 106.1207 110.8459 112.876 112.1057 107.155 106.6483 106.8585 111.1888 112.9205 111.3873 106.7965 107.1298 107.1005 112.4664 110.3719 112.4798 107.0521 107.1327 107.0267 121.9847 109.7236 128.2563 108.4793 110.3765 102.5475 110.8599 111.8029 112.4156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 22 7 7 8 8 6 6 8 8 6 6 7 7 9 9 10 10 6 6 10 10 6 6 9 9 4 4 17 17 4 4 4 13 13 13 4 4 18 18 4 4 4 14 14 14 5 5 22 22 5 5 11 11 5 5 19 19 5 5 5 15 15 15 9 9 20 20 9 9 9 16 16 16 14 14 21 21 13 13 21 21 13 13 13 14 14 14 10 10 26 26 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 22 22 23 23 23 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 11 11 11 11 22 22 22 22 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 13 13 13 13 14 14 14 14 21 21 21 21 21 21 16 16 16 16 3 9 43 44 45 1 5 1 5 13 17 13 17 14 18 14 18 1 4 1 4 11 22 11 22 15 19 15 19 12 24 12 24 28 29 30 28 29 30 12 25 12 25 31 32 33 31 32 33 16 20 16 20 2 3 2 3 16 26 16 26 34 35 36 34 35 36 15 27 15 27 37 38 39 37 38 39 7 24 7 24 8 25 8 25 40 41 42 40 41 42 11 27 11 27 6.5046 -175.4944 71.4638 -50.1797 -170.1398 -52.4079 125.4756 125.12 -56.9965 179.132 -2.2018 1.5467 -179.7871 -178.7104 0.7844 -1.2079 178.2869 -56.476 125.5757 120.944 -57.0043 179.3297 -1.6427 1.8917 -179.0807 -179.3109 0.4546 -1.8859 177.8796 -1.0892 179.6969 -179.7644 1.0217 -62.0216 56.3074 176.5669 116.6508 -125.0202 -4.7606 0.4199 179.8352 -179.0879 0.3274 66.6744 -172.3654 -52.5522 -113.8274 7.1329 126.9461 -0.5051 179.2118 -179.5395 0.1775 112.2797 -69.8795 -68.6732 109.1675 0.5382 -179.5425 -179.2336 0.6858 72.8757 -166.911 -46.1729 -107.359 12.8543 133.5924 -0.8674 179.7016 179.414 -0.0171 50.9714 170.9984 -68.4398 -129.3164 -9.2895 111.2723 0.2906 179.5053 -178.9121 0.3027 0.0456 -179.3678 179.2466 -0.1668 -30.5846 88.8912 -151.6564 150.2172 -90.3071 29.1454 0.8543 -179.7157 -179.065 0.365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14820 LenP2D= 46791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.83D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00196 0.00666 0.00847 0.00861 0.00887 0.00939 0.01004 0.01506 0.01528 0.01543 0.01566 0.01596 0.01713 0.01843 0.01944 0.01999 0.02012 0.02035 0.02069 0.02074 0.02083 0.02087 0.02106 0.02133 0.02229 0.02511 0.04497 0.05419 0.06276 0.07111 0.07143 0.07170 0.07211 0.07229 0.07273 0.07277 0.07297 0.07317 0.07367 0.10185 0.10622 0.13893 0.15735 0.15887 0.15965 0.15971 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16012 0.16019 0.16042 0.16057 0.16102 0.16153 0.16250 0.20460 0.22545 0.23172 0.23509 0.24346 0.24607 0.24795 0.24869 0.24959 0.24975 0.24991 0.25154 0.25363 0.25733 0.26982 0.27733 0.28289 0.29724 0.32610 0.32725 0.33024 0.33088 0.33104 0.33172 0.33212 0.33263 0.33336 0.33360 0.33481 0.33574 0.33592 0.33685 0.33757 0.33888 0.33912 0.33955 0.34001 0.34028 0.34131 0.34172 0.34229 0.34322 0.34381 0.34753 0.34833 0.35114 0.35194 0.37296 0.38352 0.39403 0.42118 0.42585 0.42710 0.44117 0.44205 0.45098 0.45552 0.45857 0.46257 0.48345 0.49901 0.50490 0.60666 0.82998 0.98909 RFO step: Lambda=-4.90540042D-08. 1 2 0.00070230 0.00000027 0.00000023 0.00000001 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 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 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 2.40289 2.62717 2.80527 2.37397 2.83544 2.71160 2.71011 2.86813 2.69865 2.69656 2.67085 2.87294 2.67425 2.87506 2.68740 2.84386 2.67729 2.87466 2.67630 2.87082 2.67494 2.67387 2.86809 2.07360 2.07376 2.66128 2.07197 2.07150 2.08792 2.08553 2.08587 2.08977 2.08548 2.08703 2.08740 2.08533 2.08778 2.08574 2.08457 2.08946 2.08679 2.09317 2.08643 2.08332 2.08447 2.07647 2.01104 2.07382 2.11393 2.09469 2.06324 2.11457 2.09800 2.11046 2.05356 2.11847 2.07512 2.14151 2.06646 2.07158 2.14657 2.06428 2.12044 2.06171 2.09752 2.05551 2.15209 2.07513 2.05044 2.14172 2.09093 2.05971 2.11162 2.11156 2.13086 2.07172 2.08057 2.13382 2.06959 2.07976 2.12370 2.07435 2.08511 2.11792 2.07684 2.08843 1.96488 1.93248 1.92743 1.84544 1.89298 1.89771 1.95410 1.92278 1.94891 1.87695 1.86842 1.88968 1.95471 1.92361 1.95687 1.88432 1.86102 1.87976 1.93688 1.92994 1.95185 1.89497 1.86455 1.88312 1.94693 1.93406 1.94767 1.87097 1.88903 1.87172 2.14203 1.96006 2.18078 1.91326 1.92762 1.82714 1.90818 1.94169 1.94479 0.06958 -3.09793 1.04939 -1.05421 3.13369 -0.73006 2.37080 2.36991 -0.81241 3.13502 -0.02141 0.03458 -3.12185 -3.11115 -0.01198 -0.01166 3.08750 -0.80995 2.37109 2.20178 -0.90037 3.04131 -0.19009 0.02831 3.08010 -3.02632 0.08252 -0.01716 3.09168 -0.03559 3.11501 3.12020 -0.01238 -0.77507 1.28656 -2.89374 2.35176 -1.86980 0.23309 -0.01171 3.12306 -3.11289 0.02187 1.27133 -2.92402 -0.82354 -1.91253 0.17531 2.27579 -0.01591 3.11073 -3.06588 0.06076 2.21132 -0.95687 -1.01885 2.09614 -0.00533 3.13041 -3.11565 0.02009 1.19780 -2.98729 -0.89354 -1.97690 0.12120 2.21495 -0.00686 3.13847 -3.13396 0.01138 1.16679 -3.01239 -0.91340 -1.99009 0.11392 2.21291 0.01286 -3.13779 -3.10249 0.03004 0.01138 -3.12334 3.12674 -0.00799 -0.55381 1.52934 -2.66925 2.61480 -1.58523 0.49936 0.01773 -3.12763 -3.11798 0.01985 -0.00009 0.00002 0.00000 0.00010 0.00002 0.00000 -0.00005 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00004 -0.00004 0.00005 -0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00005 -0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00001 -0.00005 0.00004 0.00002 0.00003 0.00005 -0.00006 -0.00007 0.00002 0.00002 0.00005 -0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00004 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00007 -0.00007 0.00037 0.00037 0.00038 -0.00013 -0.00018 -0.00004 -0.00010 0.00017 0.00016 0.00009 0.00008 -0.00022 -0.00023 -0.00013 -0.00015 0.00006 0.00011 0.00000 0.00005 -0.00013 -0.00009 -0.00007 -0.00003 0.00013 0.00017 0.00007 0.00011 0.00000 -0.00003 0.00001 -0.00002 0.00004 0.00006 0.00007 0.00003 0.00005 0.00006 0.00008 0.00008 0.00009 0.00010 -0.00008 -0.00007 -0.00010 -0.00010 -0.00008 -0.00011 0.00000 0.00015 -0.00004 0.00011 -0.00002 -0.00002 0.00002 0.00003 0.00000 -0.00005 -0.00004 -0.00008 0.00013 0.00013 0.00015 0.00016 0.00017 0.00019 0.00007 0.00002 -0.00008 -0.00013 0.00085 0.00082 0.00087 0.00100 0.00097 0.00102 -0.00006 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00018 -0.00020 -0.00018 -0.00017 -0.00018 -0.00017 -0.00007 -0.00002 -0.00002 0.00003 -0.00013 -0.00001 0.00001 0.00012 0.00014 -0.00001 -0.00011 0.00002 0.00005 -0.00008 -0.00002 0.00001 0.00007 -0.00001 -0.00007 -0.00004 0.00008 0.00002 0.00007 0.00001 0.00006 -0.00004 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00006 0.00010 0.00002 -0.00008 0.00005 0.00002 0.00012 -0.00014 -0.00005 -0.00001 0.00006 -0.00006 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00007 -0.00005 -0.00002 -0.00003 0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00006 0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00004 0.00005 -0.00007 0.00008 -0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00003 -0.00006 -0.00006 0.00009 0.00002 -0.00006 0.00006 -0.00001 -0.00004 0.00004 0.00000 -0.00006 0.00007 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00006 0.00004 -0.00010 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00011 -0.00019 0.00114 0.00118 0.00113 -0.00030 -0.00026 -0.00035 -0.00032 -0.00010 -0.00022 -0.00004 -0.00016 0.00013 0.00019 0.00008 0.00013 0.00034 0.00031 0.00024 0.00021 -0.00026 -0.00038 -0.00016 -0.00028 0.00032 0.00040 0.00022 0.00031 -0.00003 -0.00008 0.00008 0.00003 -0.00024 -0.00013 -0.00013 -0.00036 -0.00025 -0.00026 -0.00004 -0.00004 -0.00010 -0.00009 -0.00028 -0.00034 -0.00030 -0.00023 -0.00028 -0.00024 -0.00003 0.00008 0.00009 0.00019 0.00032 0.00024 0.00021 0.00013 -0.00010 -0.00012 -0.00018 -0.00020 0.00036 0.00031 0.00041 0.00044 0.00039 0.00049 0.00015 0.00008 0.00005 -0.00002 0.00125 0.00121 0.00129 0.00135 0.00131 0.00140 0.00007 0.00012 0.00007 0.00012 -0.00003 -0.00003 -0.00003 -0.00004 -0.00024 -0.00026 -0.00024 -0.00024 -0.00025 -0.00024 -0.00009 -0.00002 -0.00007 0.00000 2.40276 2.62715 2.80528 2.37409 2.83557 2.71159 2.71000 2.86816 2.69870 2.69648 2.67083 2.87295 2.67432 2.87505 2.68733 2.84382 2.67736 2.87468 2.67637 2.87083 2.67501 2.67383 2.86810 2.07362 2.07378 2.66124 2.07198 2.07151 2.08794 2.08552 2.08590 2.08979 2.08550 2.08704 2.08742 2.08533 2.08778 2.08577 2.08457 2.08943 2.08680 2.09318 2.08644 2.08333 2.08448 2.07647 2.01103 2.07378 2.11387 2.09479 2.06326 2.11450 2.09805 2.11048 2.05368 2.11833 2.07507 2.14150 2.06652 2.07152 2.14661 2.06431 2.12044 2.06172 2.09751 2.05547 2.15214 2.07512 2.05041 2.14180 2.09088 2.05969 2.11159 2.11160 2.13087 2.07173 2.08055 2.13384 2.06953 2.07980 2.12371 2.07432 2.08514 2.11793 2.07680 2.08845 1.96484 1.93253 1.92735 1.84552 1.89296 1.89772 1.95408 1.92276 1.94894 1.87694 1.86843 1.88971 1.95465 1.92355 1.95696 1.88434 1.86096 1.87982 1.93687 1.92990 1.95189 1.89497 1.86449 1.88319 1.94690 1.93406 1.94765 1.87098 1.88906 1.87174 2.14208 1.96011 2.18068 1.91322 1.92763 1.82717 1.90816 1.94168 1.94481 0.06947 -3.09812 1.05052 -1.05304 3.13482 -0.73036 2.37054 2.36956 -0.81272 3.13493 -0.02163 0.03454 -3.12202 -3.11101 -0.01179 -0.01159 3.08763 -0.80961 2.37140 2.20202 -0.90016 3.04105 -0.19047 0.02815 3.07982 -3.02599 0.08292 -0.01693 3.09198 -0.03562 3.11493 3.12028 -0.01235 -0.77530 1.28643 -2.89387 2.35140 -1.87005 0.23283 -0.01175 3.12302 -3.11299 0.02178 1.27104 -2.92436 -0.82384 -1.91276 0.17503 2.27555 -0.01594 3.11080 -3.06579 0.06095 2.21165 -0.95662 -1.01864 2.09627 -0.00543 3.13029 -3.11584 0.01989 1.19816 -2.98698 -0.89313 -1.97646 0.12159 2.21544 -0.00671 3.13856 -3.13391 0.01136 1.16803 -3.01118 -0.91210 -1.98874 0.11523 2.21431 0.01293 -3.13767 -3.10242 0.03017 0.01135 -3.12338 3.12670 -0.00803 -0.55405 1.52909 -2.66949 2.61456 -1.58548 0.49913 0.01764 -3.12765 -3.11805 0.01985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000013 0.003845 0.000702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.288361e-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 1 2 2 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 6 22 23 22 6 7 8 6 9 10 13 17 14 18 11 22 15 19 16 20 13 14 21 24 25 16 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.2716 1.3902 1.4845 1.2563 1.5004 1.4349 1.4341 1.5178 1.4281 1.427 1.4134 1.5203 1.4152 1.5214 1.4221 1.5049 1.4168 1.5212 1.4162 1.5192 1.4155 1.415 1.5177 1.0973 1.0974 1.4083 1.0964 1.0962 1.1049 1.1036 1.1038 1.1059 1.1036 1.1044 1.1046 1.1035 1.1048 1.1037 1.1031 1.1057 1.1043 1.1077 1.1041 1.1024 1.1031 1.0988 -DE/DX = -0.0001|-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 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 22 6 6 7 6 6 9 1 1 4 4 4 13 4 4 14 5 5 11 5 5 15 9 9 16 13 13 14 7 7 12 8 8 12 10 10 16 11 11 15 7 7 7 28 28 29 8 8 8 31 31 32 10 10 10 34 34 35 11 11 11 37 37 38 12 12 12 40 40 41 2 2 3 2 2 2 43 43 44 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 23 7 8 8 9 10 10 4 5 5 13 17 17 14 18 18 11 22 22 15 19 19 16 20 20 14 21 21 12 24 24 12 25 25 16 26 26 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 3 9 9 43 44 45 44 45 45 115.2242 118.821 121.1191 120.0169 118.2152 121.1561 120.2068 120.9206 117.6606 121.3795 118.8956 122.6995 118.3996 118.6926 122.9896 118.2747 121.4922 118.1274 120.1792 117.7722 123.3057 118.8961 117.4813 122.7116 119.8016 118.0125 120.9869 120.9833 122.0894 118.7008 119.2078 122.259 118.5785 119.1613 121.6792 118.8518 119.4682 121.3478 118.994 119.6579 112.5794 110.7228 110.4334 105.7362 108.4596 108.7307 111.9619 110.167 111.6643 107.5416 107.0525 108.2707 111.9966 110.2145 112.1204 107.9636 106.6284 107.7022 110.9749 110.5773 111.8326 108.5739 106.8309 107.8948 111.5509 110.8133 111.5932 107.1989 108.2336 107.2419 122.7291 112.3034 124.9493 109.6215 110.4445 104.6874 109.3306 111.2504 111.4281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 22 22 22 7 7 8 8 6 6 8 8 6 6 7 7 9 9 10 10 6 6 10 10 6 6 9 9 4 4 17 17 4 4 4 13 13 13 4 4 18 18 4 4 4 14 14 14 5 5 22 22 5 5 11 11 5 5 19 19 5 5 5 15 15 15 9 9 20 20 9 9 9 16 16 16 14 14 21 21 13 13 21 21 13 13 13 14 14 14 10 10 26 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 22 22 23 23 23 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 11 11 11 11 22 22 22 22 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 13 13 13 13 14 14 14 14 21 21 21 21 21 21 16 16 16 3 9 43 44 45 1 5 1 5 13 17 13 17 14 18 14 18 1 4 1 4 11 22 11 22 15 19 15 19 12 24 12 24 28 29 30 28 29 30 12 25 12 25 31 32 33 31 32 33 16 20 16 20 2 3 2 3 16 26 16 26 34 35 36 34 35 36 15 27 15 27 37 38 39 37 38 39 7 24 7 24 8 25 8 25 40 41 42 40 41 42 11 27 11 3.9866 -177.4982 60.1254 -60.4019 179.5469 -41.8294 135.837 135.786 -46.5476 179.6235 -1.2267 1.9812 -178.869 -178.2555 -0.6864 -0.6683 176.9008 -46.4065 135.8537 126.1525 -51.5874 174.2544 -10.8911 1.6223 176.4767 -173.3951 4.7281 -0.9831 177.1401 -2.0392 178.4771 178.7742 -0.7095 -44.4081 73.7147 -165.7988 134.7457 -107.1315 13.355 -0.6707 178.9381 -178.3555 1.2532 72.8416 -167.5341 -47.1855 -109.5797 10.0446 130.3932 -0.9116 178.2316 -175.662 3.4812 126.6995 -54.8244 -58.3759 120.1002 -0.3054 179.3595 -178.5138 1.1511 68.6287 -171.1592 -51.196 -113.268 6.944 126.9072 -0.3933 179.8212 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 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AuxInfo=1/0/N:21,19,20,17,18,23,15,16,13,14,12,10,11,7,8,4,5,9,6,22,1,3,2/E:(4,5)(9,10)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:45O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s5;s5;s9;;s7s12;s8s12;s10;s11s15;s7;s8;s10;s11;s12;s2s3s9;s2;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.434736 0.000000 3.071678 2.323672 0.000000 2.414321 5.223462 3.893353 0.000000 2.390035 3.535217 3.090214 2.631828 0.000000 1.271555 3.862805 3.032252 1.500448 1.517751 0.000000 2.970522 6.240816 5.084239 1.434919 3.806818 2.527088 0.000000 3.605314 5.797384 4.042564 1.434129 3.192292 2.555834 2.484880 0.000000 2.940023 2.405307 2.451305 3.792590 1.428065 2.528320 5.022840 4.191671 0.000000 3.533236 4.755056 4.447609 3.227001 1.426961 2.565307 4.217568 3.641622 2.475097 0.000000 4.292139 3.009285 3.532942 5.040129 2.486675 3.850981 6.279348 5.291828 1.422112 2.889168 0.000000 5.112062 7.953985 6.244072 2.859616 5.331082 4.359626 2.475259 2.478359 6.504900 5.529530 7.644849 0.000000 4.342219 7.526697 6.125346 2.452862 4.994266 3.819027 1.413354 2.835632 6.232663 5.245703 7.449503 1.415520 0.000000 4.784081 7.166656 5.303535 2.451154 4.560149 3.837338 2.831421 1.415153 5.602868 4.819599 6.664170 1.414950 2.426345 0.000000 4.684025 5.051810 5.093714 4.603340 2.434633 3.839724 5.633547 4.846947 2.805750 1.416758 2.462554 6.820853 6.629100 6.006227 0.000000 4.987926 4.353619 4.731813 5.338788 2.821978 4.334392 6.504340 5.536595 2.426300 2.467000 1.416238 7.751280 7.588592 6.808839 1.408287 0.000000 2.870245 6.299740 5.639901 2.593706 4.274881 2.979896 1.520292 3.898479 5.408387 4.696780 6.654170 3.844019 2.520475 4.350579 6.065661 6.904688 0.000000 4.116367 5.338182 3.441139 2.597590 3.070422 3.038031 3.901421 1.521417 3.654851 3.586353 4.538670 3.845841 4.355322 2.521339 4.462422 4.862401 5.190225 0.000000 4.055105 6.061108 5.558412 3.117908 2.595027 3.049472 3.691753 3.577943 3.893398 1.521204 4.408812 4.834544 4.489332 4.417180 2.530638 3.842065 4.183054 4.008621 0.000000 5.345197 2.983369 3.948091 6.339895 3.893964 5.107435 7.602395 6.525769 2.581729 4.407841 1.519171 8.944206 8.785511 7.897997 3.845497 2.540118 7.939441 5.605363 5.926861 0.000000 6.596137 9.429487 7.626645 4.377187 6.820238 5.876974 3.863879 3.866656 7.987037 6.931131 9.092728 1.517730 2.553302 2.552766 8.171611 9.144208 5.068807 5.068962 6.117252 10.382186 0.000000 2.826347 1.390236 1.256250 4.095262 2.516035 2.866291 5.270840 4.491790 1.504906 3.834453 2.537493 6.752437 6.473482 5.866835 4.308378 3.814698 5.613562 3.949887 5.110693 3.000724 8.213873 0.000000 4.135459 1.484483 2.718449 5.993828 4.786434 4.780364 6.900819 6.537689 3.769197 6.103768 4.429425 8.548373 8.122193 7.813116 6.501394 5.806630 6.912509 6.117484 7.328970 4.175130 9.963128 2.428056 0.000000 5.043223 8.359863 7.074808 3.443601 5.910782 4.690935 2.165922 3.932907 7.167437 6.107054 8.391064 2.173403 1.097303 3.422236 7.490329 8.500687 2.689682 5.452517 5.220374 9.739485 2.754062 7.391459 8.905262 0.000000 5.709776 7.770885 5.762929 3.441707 5.251345 4.717762 3.928626 2.166260 6.171589 5.453689 7.119220 2.172454 3.422038 1.097387 6.495764 7.234588 5.447585 2.687376 5.121880 8.274294 2.752438 6.421011 8.390029 4.330374 0.000000 5.607156 6.120152 6.169869 5.315367 3.428881 4.727049 6.220398 5.500919 3.902016 2.169919 3.448027 7.259042 7.100100 6.512855 1.096440 2.169024 6.640904 5.188449 2.706629 4.708824 8.516455 5.404808 7.580082 7.901675 6.953480 0.000000 6.055011 5.086284 5.632822 6.414131 3.918070 5.430331 7.573743 6.544331 3.422032 3.452450 2.170802 8.749938 8.630125 7.776817 2.170869 1.096192 7.961063 5.778971 4.701420 2.726435 10.107817 4.701892 6.508324 9.537643 8.131555 2.490162 0.000000 2.665854 5.937633 5.625519 2.852308 3.820853 2.792726 2.195899 4.237268 4.954535 4.096188 6.082369 4.583647 3.349566 4.906888 5.378632 6.232652 1.104882 5.361652 3.618133 7.392771 5.875823 5.354837 6.714652 3.591873 5.989973 5.912910 7.249654 0.000000 2.606905 5.921657 5.342276 3.006502 4.544564 3.132688 2.171780 4.314950 5.459564 5.239819 6.780249 4.423890 3.168468 4.852890 6.579444 7.237141 1.103613 5.495123 4.993489 7.928955 5.634787 5.380823 6.326953 3.322512 5.925440 7.273605 8.307559 1.760718 0.000000 3.963783 7.385359 6.722440 3.483740 5.288262 4.049272 2.168262 4.646429 6.474050 5.549370 7.683505 4.012409 2.599728 4.821961 6.901315 7.839187 1.103797 6.043562 4.803581 8.999448 4.986166 6.717214 7.969217 2.306699 5.896132 7.364751 8.872899 1.792051 1.794070 0.000000 4.383640 5.351053 3.798770 3.024373 2.726919 3.200020 4.356671 2.189997 3.316973 2.894447 3.928879 4.470390 4.904412 3.201521 3.555107 4.004661 5.544321 1.105858 3.430741 5.080840 5.694115 3.995922 6.342060 5.983569 3.348014 4.207105 4.858184 5.512334 5.965150 6.400201 0.000000 5.142919 6.216303 4.164754 3.485798 4.155687 4.107550 4.640590 2.165717 4.640342 4.573186 5.407716 3.999241 4.813787 2.588491 5.334861 5.697077 6.034294 1.103590 4.891927 6.351339 4.965483 4.833153 6.882243 5.886410 2.289552 5.971492 6.524115 6.313196 6.339740 6.807010 1.782272 0.000000 3.722627 4.448264 2.399721 2.857679 2.919129 2.873032 4.220009 2.185185 3.127069 3.809281 4.103881 4.547904 4.878428 3.319945 4.620526 4.738396 5.336679 1.104411 4.538661 4.987694 5.824018 3.073378 5.110065 5.957175 3.557081 5.503508 5.668467 5.484581 5.433262 6.293581 1.777342 1.789372 0.000000 4.340247 6.519579 5.616123 2.763229 2.995196 3.190883 3.342094 2.872075 4.330002 2.189280 4.957314 3.955575 3.859451 3.491458 3.233138 4.481979 4.188750 3.421468 1.104604 6.453897 5.165907 5.407437 7.693566 4.661559 4.125361 3.406586 5.348309 3.901197 5.048708 4.745772 2.942470 4.163291 4.165266 0.000000 5.073165 6.851983 6.512889 4.203463 3.485699 4.120990 4.679503 4.560475 4.635201 2.166071 4.869459 5.653622 5.356310 5.276737 2.598839 4.004368 5.078423 4.887769 1.103507 6.349468 6.812637 5.974428 8.191981 5.998100 5.885734 2.308304 4.663568 4.431547 5.944017 5.574323 4.165567 5.684798 5.472728 1.785987 0.000000 3.669035 6.127093 5.756753 2.977443 2.888358 2.905517 3.173920 3.814906 4.236993 2.190971 4.934905 4.728165 4.073281 4.595069 3.314326 4.532725 3.329746 4.551685 1.104804 6.434915 6.025288 5.296623 7.314679 4.651471 5.461159 3.548392 5.433697 2.649762 4.189364 3.878835 4.187444 5.487048 4.990533 1.771777 1.783183 0.000000 5.332787 2.575643 4.165403 6.713912 4.294494 5.351202 7.875902 7.089730 2.953249 4.926871 2.174052 9.444365 9.143705 8.493755 4.467154 3.233923 8.020561 6.315537 6.420070 1.103725 10.920413 3.096089 3.678162 10.039728 8.963966 5.340054 3.428849 7.428771 7.900067 9.080118 5.889260 7.129765 5.617795 7.042873 6.870822 6.769577 0.000000 6.320173 4.064502 4.984755 7.163948 4.651849 5.989069 8.436153 7.271304 3.479504 4.887248 2.168576 9.688107 9.583276 8.606099 4.027162 2.621252 8.800090 6.281447 6.366509 1.103107 11.096933 4.078709 5.220287 10.544535 8.918033 4.692493 2.343177 8.198198 8.868978 9.833271 5.619343 6.959746 5.774625 6.919845 6.621292 6.971577 1.791839 0.000000 5.542576 2.974550 3.524922 6.421691 4.232781 5.294370 7.748712 6.443580 2.875475 4.930590 2.186278 8.905413 8.864062 7.777075 4.531982 3.318709 8.214707 5.373253 6.437372 1.105692 10.301947 2.870192 3.898203 9.859534 8.057582 5.438245 3.563513 7.801152 8.136700 9.299736 4.980795 5.993323 4.634710 6.809358 6.959814 6.975689 1.774114 1.785764 0.000000 7.032982 10.066477 8.410565 4.897682 7.338845 6.371106 4.123027 4.622638 8.593583 7.333133 9.692483 2.180417 2.727847 3.422317 8.586187 9.657718 5.098382 5.925944 6.339104 11.044463 1.104281 8.900882 10.641887 2.523938 3.743052 8.846596 10.616418 5.889212 5.754124 4.785353 6.456161 5.923781 6.697962 5.445034 6.942598 6.121794 11.545273 11.746865 11.050524 0.000000 6.924867 9.690964 7.795078 4.870954 7.397094 6.337333 4.339721 4.365771 8.468644 7.681264 9.644436 2.173731 3.067649 3.089956 8.951608 9.831887 5.475156 5.505520 6.992115 10.857099 1.107659 8.508336 10.067395 3.166193 3.197095 9.382495 10.821793 6.396937 5.854424 5.390726 6.278757 5.322066 6.123834 6.074772 7.762306 6.861292 11.357808 11.629967 10.692001 1.780364 0.000000 7.235715 9.862869 7.976065 4.897077 7.133419 6.378878 4.629792 4.113273 8.269462 7.129924 9.267240 2.180802 3.432600 2.715585 8.259626 9.232579 5.937827 5.080998 6.324562 10.541192 1.104093 8.578440 10.455483 3.757519 2.503351 8.530889 10.133895 6.650166 6.554903 5.922498 5.621105 4.788000 5.946729 5.283896 6.926239 6.408687 11.173763 11.180979 10.428394 1.789253 1.780706 0.000000 3.661354 2.125606 2.717015 5.564492 4.830615 4.475199 6.313529 6.200584 4.091477 6.214510 5.022255 7.993718 7.495722 7.390400 6.833253 6.341407 6.257151 5.998671 7.277174 5.033593 9.371799 2.710643 1.102444 8.210015 8.029058 7.914900 7.156039 6.184226 5.558133 7.274532 6.378830 6.764400 5.018471 7.572481 8.218480 7.139645 4.606998 6.115385 4.781829 10.022283 9.402538 9.947156 0.000000 4.833376 2.136434 2.681997 6.384320 5.233733 5.297852 7.398764 6.703215 4.133301 6.550693 4.686000 8.788851 8.527981 7.934860 6.884530 6.099993 7.598162 6.085701 7.824215 4.242420 10.151544 2.725545 1.103053 9.372168 8.382743 7.968069 6.742624 7.483226 7.039590 8.667108 6.351076 6.710077 5.012774 8.085919 8.692401 7.928223 3.906994 5.236984 3.686907 10.916746 10.205912 10.565550 1.799218 0.000000 4.845533 2.058700 3.784242 6.889904 5.526633 5.594027 7.725875 7.529688 4.463068 6.762109 4.925894 9.511942 8.997692 8.824560 7.045474 6.264263 7.575722 7.139954 8.006703 4.483301 10.943898 3.306606 1.098818 9.730831 9.437014 8.088719 6.862694 7.286495 6.954466 8.603779 7.293338 7.935876 6.156674 8.477369 8.807181 7.942104 3.745466 5.439935 4.336256 11.578530 11.061382 11.466174 1.816839 1.819269 0.000000 0.4444571 0.1732721 0.1546781 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= 267 267 267 267 268 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14712 LenP2D= 46165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.10D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 267 267 267 268 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -999.201456843133 -999.242586529369 -0.041129686235 -999.510053958208 -0.267467428839 -998.637632456835 0.872421501373 -999.605316497202 -0.967684040368 -999.679014367625 -0.073697870423 -999.682179770201 -0.003165402576 -999.682270890890 -0.000091120689 -999.682329820963 -0.000058930073 -999.682333947224 -0.000004126261 -999.682590313739 -0.000256366514 -999.682590500959 -0.000000187220 -999.682590837233 -0.000000336274 -999.682591130363 -0.000000293131 -999.682591162422 -0.000000032059 -999.682591164357 -0.000000001935 -999.682591164661 -0.000000000303 -999.682591164677 -0.000000000016 -999.682591164666 0.000000000010 -999.682591165 19 9.960615173040e+02 -6.260810648272e+03 2.299594081914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22267947e-02 8.36932688e-01 1.92919915e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025604436 -0.061728633 -0.042438222 0.006564432 0.010670937 -0.012685114 -0.031529672 -0.036166587 0.045289800 -0.007555766 -0.002362638 -0.002395991 -0.001943987 -0.004331123 0.003598089 -0.013265314 0.055121174 0.038868798 -0.001917134 -0.003225225 -0.006791745 0.000181032 0.004085829 0.007853245 -0.000000089 -0.001760752 -0.001113624 -0.000664932 0.010483307 -0.000456059 0.004568430 0.004296636 -0.000267537 -0.008751804 0.002881538 0.001352323 0.002449767 -0.000289418 0.002419119 0.001790643 -0.001157906 -0.002901995 -0.005582056 0.003944287 -0.003991345 0.006401768 0.001225156 0.003662159 0.005465969 -0.009747251 -0.014328639 0.014031574 -0.005989142 0.010682286 -0.014026174 0.001759166 -0.006110703 0.014869803 -0.005268823 0.004517427 -0.011393040 -0.000251822 0.003935725 0.023689929 0.030125868 -0.035500816 0.005691337 -0.002526213 -0.003390115 -0.004403687 0.000286939 -0.004663933 -0.000899621 0.000742908 0.005888501 -0.001574703 0.003117310 -0.002003103 0.003222507 0.002137292 0.001400659 -0.000032127 -0.000925546 -0.003626024 -0.000689458 0.002454531 -0.000527092 -0.005690766 0.001422020 -0.000205514 0.002497076 0.002837796 0.000298983 -0.005344824 0.001110812 0.002877700 -0.001341996 0.004306729 0.000371760 -0.002336180 0.000063012 -0.000368211 0.002829612 0.004170562 -0.000291171 0.001235507 0.003082285 0.001196784 -0.000475840 -0.000237225 0.000561231 -0.000101836 0.004912262 -0.000067648 -0.000217565 -0.001964044 0.004357656 -0.001945942 0.001041317 -0.003808062 -0.002750803 -0.003705606 0.001151384 0.000627831 0.001648060 0.003909639 -0.001535228 -0.005627376 -0.000484431 0.001131010 -0.004182013 0.004610037 0.003117881 -0.006480392 -0.000386208 0.061728633 0.012446854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.705747075645 -999.705763566414 -0.000016490768 -999.705763146956 0.000000419458 -999.705763625906 -0.000000478949 -999.705763638157 -0.000000012251 -999.705763642186 -0.000000004030 -999.705763642444 -0.000000000258 -999.705763642543 -0.000000000099 -999.705763642471 0.000000000072 -999.705763642 9 9.946843823720e+02 -6.198002129765e+03 2.269202035507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -18.804706 -18.757735 -18.750551 -10.028335 -9.985719 -9.945658 -9.928479 -9.927170 -9.926847 -9.924196 -9.918086 -9.917821 -9.916941 -9.912304 -9.911775 -9.908649 -9.896106 -9.896071 -9.893694 -9.893286 -9.892483 -9.881211 -9.877554 -1.006175 -0.944722 -0.926276 -0.795732 -0.782793 -0.728204 -0.713238 -0.706502 -0.700714 -0.658773 -0.655634 -0.634063 -0.628179 -0.607562 -0.602526 -0.578952 -0.555306 -0.527963 -0.514851 -0.502709 -0.486649 -0.457103 -0.447541 -0.442159 -0.430572 -0.413920 -0.410988 -0.405812 -0.392154 -0.383373 -0.378745 -0.375466 -0.372289 -0.370594 -0.364149 -0.364115 -0.360662 -0.355883 -0.355067 -0.352075 -0.350339 -0.346315 -0.343631 -0.333877 -0.327127 -0.321855 -0.314112 -0.310342 -0.305249 -0.298501 -0.294420 -0.290685 -0.288167 -0.252859 -0.238716 -0.223806 -0.217208 -0.212333 -0.210311 -0.196036 -0.093452 -0.066945 -0.042541 -0.030255 -0.022913 -0.000482 0.047684 0.079427 0.082846 0.090227 0.093239 0.097276 0.102239 0.106328 0.111246 0.115705 0.122322 0.131743 0.139906 0.142229 0.146992 0.152117 0.154092 0.157659 0.158630 0.162918 0.163884 0.170798 0.171612 0.172944 0.178430 0.179071 0.181627 0.186375 0.190696 0.192729 0.207807 0.208239 0.215199 0.227876 0.232780 0.238582 0.240769 0.245962 0.251062 0.252744 0.256254 0.260493 0.263064 0.268451 0.277952 0.282531 0.285507 0.286735 0.296889 0.299243 0.306004 0.309283 0.313608 0.320387 0.328144 0.333830 0.340222 0.347722 0.351460 0.361817 0.365509 0.371098 0.377672 0.385024 0.388943 0.390084 0.392380 0.399251 0.408209 0.415179 0.421627 0.423490 0.434734 0.440230 0.441471 0.448226 0.458283 0.460322 0.468218 0.472999 0.481573 0.487544 0.494806 0.502196 0.504222 0.520168 0.525915 0.539838 0.546055 0.574327 0.581397 0.593877 0.601318 0.603874 0.612028 0.621253 0.637343 0.639726 0.650975 0.668787 0.674324 0.690641 0.696524 0.735775 0.746861 0.753902 0.775046 0.781268 0.787395 0.819446 0.827251 0.844314 0.850384 0.861908 0.877025 0.881349 0.891024 0.915433 0.919853 0.927304 0.944082 0.953689 0.963993 0.974487 1.000057 1.008107 1.015528 1.034800 1.041612 1.053069 1.065360 1.068429 1.082161 1.093853 1.094409 1.099277 1.102092 1.115858 1.117752 1.139901 1.144620 1.158874 1.194013 1.197025 1.210807 1.214913 1.232684 1.247121 1.267587 1.279914 1.294545 1.306571 1.314429 1.322700 1.336011 1.363384 1.380093 1.426868 1.448960 1.717112 1.729142 1.759150 22.289085 22.422562 22.512202 22.529110 22.555908 22.593609 22.594506 22.623385 22.623996 22.639868 22.644028 22.651636 22.661070 22.678820 22.702330 22.717416 22.722923 22.737167 22.816454 22.831391 41.517083 41.562102 41.577457 29.115644 29.116716 29.116384 15.955197 15.954182 15.958415 15.952235 15.954967 15.954866 15.952339 15.954833 15.955251 15.955857 15.954036 15.954476 15.952768 15.953237 15.953629 15.955131 15.955909 15.955513 15.955453 15.954600 2.486523 2.601733 2.826798 1.520062 1.488466 1.521516 1.575436 1.507544 1.609995 1.643003 1.411182 1.566684 1.361644 1.497372 1.550923 1.561502 1.536065 1.517259 1.448516 1.782858 1.492801 1.433590 1.338083 1.275112 1.209863 1.389738 1.355245 1.932467 1.394895 1.100693 1.170642 1.316303 1.391890 1.028247 1.061933 1.368632 1.480201 1.224212 1.217514 1.200511 1.187403 1.221125 1.295311 1.342886 1.336085 1.494434 1.307362 1.481883 1.485173 1.704992 1.768053 1.437990 1.205994 2.327312 1.637636 1.853471 1.505407 1.390940 1.217696 2.301747 1.849238 1.835292 1.505692 1.418799 1.961973 1.741007 1.939619 1.263895 1.281842 1.375265 1.270039 1.100242 1.419276 1.388727 1.109095 1.215395 1.234954 1.037211 1.368633 1.105512 1.085811 1.203065 1.104409 1.110227 1.223076 1.449272 1.099513 1.038438 1.047644 1.231755 1.107254 1.047170 1.162632 0.986408 1.481176 1.185311 1.900716 2.028485 1.263192 1.189929 1.345977 1.173550 1.213774 1.337051 1.416901 1.367486 1.510149 1.525978 1.154274 1.409861 1.881287 1.594734 1.747164 1.699271 1.793305 1.685954 1.562797 1.593609 1.495329 1.792354 1.595620 1.908552 1.523834 1.731810 1.837996 1.888695 2.081670 2.544472 2.058052 1.982935 2.117829 1.721012 1.934828 2.158361 2.088666 1.654240 1.957088 2.023153 2.116686 1.851032 2.108506 1.849827 2.009090 2.283399 2.296611 2.224955 2.222761 2.327303 2.253799 1.910604 1.811744 2.311709 2.095650 2.009822 2.130773 1.979006 2.526319 2.339885 2.291853 2.166261 2.110846 2.900423 2.659799 2.291990 3.319989 2.202245 2.343993 2.244561 2.249199 2.486514 2.447556 2.325274 2.355703 2.296181 2.339935 2.685658 2.394352 2.574748 2.580272 2.571703 2.762789 2.792114 3.129740 2.829500 2.843606 2.852080 2.824166 2.824120 3.002644 2.755973 2.911691 2.755739 2.868863 2.939096 2.818358 2.644825 2.801894 2.668385 2.676578 2.691211 2.739674 2.699179 2.763139 2.745001 2.743604 2.760573 2.687925 2.740849 2.721037 2.884954 2.888448 2.735429 2.967280 2.949543 2.764071 2.888042 2.988438 2.939629 2.841530 2.848271 2.790092 2.782839 2.816573 2.977400 3.012247 5.143071 5.285680 5.354870 57.412489 57.411308 57.392503 57.402932 57.416679 57.412116 57.406561 57.404449 57.406713 57.393868 57.391051 57.392560 57.397661 57.394519 57.398114 57.397273 57.397685 57.397265 57.388705 57.390522 105.848063 105.841800 105.840799 9.946843823720D+02 PT9624.400S 2018-01-29T17:41:24.000+01:00 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.158390 -0.247267 -0.213772 0.142368 0.130864 -0.073085 0.365319 0.373947 0.106314 0.348178 0.362451 0.516578 -0.660005 -0.668068 -0.450630 -0.458520 -0.869349 -0.908703 -0.878927 -0.850209 -0.831484 0.076255 -0.512671 0.251405 0.250565 0.241841 0.241842 0.220433 0.275689 0.232602 0.242877 0.229914 0.296082 0.264662 0.236707 0.223306 0.262503 0.233638 0.238933 0.226269 0.238460 0.226991 0.252076 0.240883 0.231131 0.00000 -9.94566 -9.92848 -9.92717 -9.92685 -9.92420 -9.91809 -9.91782 -9.91694 -9.91230 -9.91178 -9.90865 -9.89611 -9.89607 -9.89369 -9.89329 -9.89248 -9.88121 -9.87755 -1.00617 -0.94472 -0.92628 -0.79573 -0.78279 -0.72820 -0.71324 -0.70650 -0.70071 -0.65877 -0.65563 -0.63406 -0.62818 -0.60756 -0.60253 -0.57895 -0.55531 -0.52796 -0.51485 -0.50271 -0.48665 -0.45710 -0.44754 -0.44216 -0.43057 -0.41392 -0.41099 -0.40581 -0.39215 -0.38337 -0.37874 -0.37547 -0.37229 -0.37059 -0.36415 -0.36411 -0.36066 -0.35588 -0.35507 -0.35207 -0.35034 -0.34631 -0.34363 -0.33388 -0.32713 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0.69064 0.69652 0.73577 0.74686 0.75390 0.77505 0.78127 0.78740 0.81945 0.82725 0.84431 0.85038 0.86191 0.87702 0.88135 0.89102 0.91543 0.91985 0.92730 0.94408 0.95369 0.96399 0.97449 1.00006 1.00811 1.01553 1.03480 1.04161 1.05307 1.06536 1.06843 1.08216 1.09385 1.09441 1.09928 1.10209 1.11586 1.11775 1.13990 1.14462 1.15887 1.19401 1.19703 1.21081 1.21491 1.23268 1.24712 1.26759 1.27991 1.29454 1.30657 1.31443 1.32270 1.33601 1.36338 1.38009 1.42687 1.44896 1.71711 1.72914 1.75915 22.28909 22.42256 22.51220 22.52911 22.55591 22.59361 22.59451 22.62339 22.62400 22.63987 22.64403 22.65164 22.66107 22.67882 22.70233 22.71742 22.72292 22.73717 22.81645 22.83139 41.51708 41.56210 41.57746 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 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0.000008325 288.2121999999998 AuxInfo=1/0/N:21,19,20,17,18,23,15,16,13,14,12,10,11,7,8,4,5,9,6,22,1,3,2/E:(4,5)(9,10)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:45O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s5;s5;s9;;s7s12;s8s12;s10;s11s15;s7;s8;s10;s11;s12;s2s3s9;s2;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000246639 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,23,15,16,13,14,12,10,11,7,8,4,5,9,6,22,1,3,2/E:(4,5)(9,10)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:45O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s5;s5;s9;;s7s12;s8s12;s10;s11s15;s7;s8;s10;s11;s12;s2s3s9;s2;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5781.inp" -scrdir="/scratch/" chk=000246639-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 000246639 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000050 0.135747 0.024758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.424663e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1934.4098897458 274 640 274 83 83 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 45 45 45 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 0 288.2121999999998 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8.951608 9.831887 5.475155 5.505520 6.992115 10.857099 1.107659 8.508335 10.067395 3.166194 3.197096 9.382495 10.821794 6.396938 5.854425 5.390726 6.278756 5.322067 6.123834 6.074773 7.762305 6.861292 11.357808 11.629967 10.692000 1.780365 0.000000 7.235715 9.862870 7.976065 4.897077 7.133418 6.378878 4.629792 4.113273 8.269462 7.129924 9.267239 2.180802 3.432600 2.715585 8.259627 9.232580 5.937826 5.080998 6.324562 10.541192 1.104092 8.578439 10.455482 3.757519 2.503352 8.530889 10.133895 6.650166 6.554904 5.922497 5.621104 4.788001 5.946729 5.283896 6.926238 6.408687 11.173763 11.180979 10.428394 1.789253 1.780706 0.000000 3.661354 2.125607 2.717015 5.564492 4.830615 4.475199 6.313530 6.200584 4.091478 6.214510 5.022256 7.993718 7.495722 7.390401 6.833253 6.341407 6.257151 5.998671 7.277173 5.033593 9.371799 2.710643 1.102444 8.210015 8.029059 7.914901 7.156039 6.184226 5.558133 7.274532 6.378830 6.764401 5.018471 7.572481 8.218480 7.139645 4.606998 6.115385 4.781829 10.022283 9.402538 9.947156 0.000000 4.833376 2.136435 2.681997 6.384320 5.233734 5.297852 7.398764 6.703214 4.133302 6.550693 4.686000 8.788851 8.527981 7.934860 6.884531 6.099993 7.598162 6.085701 7.824214 4.242420 10.151544 2.725545 1.103054 9.372168 8.382743 7.968070 6.742624 7.483227 7.039591 8.667108 6.351076 6.710078 5.012774 8.085919 8.692402 7.928223 3.906995 5.236985 3.686907 10.916747 10.205912 10.565550 1.799218 0.000000 4.845532 2.058700 3.784241 6.889904 5.526633 5.594026 7.725874 7.529688 4.463069 6.762109 4.925894 9.511942 8.997692 8.824560 7.045473 6.264263 7.575721 7.139953 8.006702 4.483300 10.943897 3.306605 1.098818 9.730831 9.437014 8.088719 6.862694 7.286494 6.954465 8.603779 7.293338 7.935876 6.156673 8.477368 8.807180 7.942104 3.745466 5.439936 4.336256 11.578530 11.061381 11.466173 1.816839 1.819269 0.000000 C20H22O3 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 0 288.2121999999998 AuxInfo=1/0/N:21,19,20,17,18,23,15,16,13,14,12,10,11,7,8,4,5,9,6,22,1,3,2/E:(4,5)(9,10)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:45O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s4;s5;s5;s9;;s7s12;s8s12;s10;s11s15;s7;s8;s10;s11;s12;s2s3s9;s2;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4444571 0.1732721 0.1546781 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= 16653 NPrTT= 84804 LenC2= 14712 LenP2D= 46165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.10D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -999.235243903092 -999.182910079841 0.052333823251 -999.486880120352 -0.303970040511 -999.513129286167 -0.026249165815 -999.691730492002 -0.178601205835 -999.703066668529 -0.011336176527 -999.705174527011 -0.002107858481 -999.705725012930 -0.000550485920 -999.705771786279 -0.000046773349 -999.705777552475 -0.000005766196 -999.705819299101 -0.000041746626 -999.705819238632 0.000000060469 -999.705819720803 -0.000000482172 -999.705819907045 -0.000000186242 -999.705819937353 -0.000000030308 -999.705819939028 -0.000000001675 -999.705819939127 -0.000000000099 -999.705819939208 -0.000000000081 -999.705819939226 -0.000000000018 -999.705819939 19 9.946840719077e+02 -6.198001510042e+03 2.269201728449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 5.79D+02 1.01D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.78D+02 2.44D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 4.46D-01 4.63D-02. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.55D-04 8.44D-04. 83 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.51D-08 9.25D-06. 8 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.72D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.63D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 634 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.535 -4.347 206.408 1.405 -7.086 182.330 527.072 -1.686 395.167 -8.438 -30.701 360.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5566.600S 2018-01-29T18:04:56.000+01:00 -18.80471 -18.75774 -18.75055 -10.02834 -9.98573 -9.94566 -9.92848 -9.92718 -9.92685 -9.92421 -9.91809 -9.91783 -9.91694 -9.91231 -9.91177 -9.90866 -9.89611 -9.89607 -9.89369 -9.89329 -9.89248 -9.88121 -9.87755 -1.00618 -0.94472 -0.92628 -0.79573 -0.78279 -0.72821 -0.71324 -0.70650 -0.70072 -0.65877 -0.65563 -0.63407 -0.62818 -0.60756 -0.60253 -0.57895 -0.55531 -0.52797 -0.51485 -0.50271 -0.48665 -0.45710 -0.44754 -0.44216 -0.43057 -0.41392 -0.41099 -0.40581 -0.39216 -0.38338 -0.37875 -0.37547 -0.37229 -0.37059 -0.36415 -0.36411 -0.36066 -0.35588 -0.35507 -0.35208 -0.35034 -0.34632 -0.34363 -0.33388 -0.32713 -0.32185 -0.31411 -0.31034 -0.30525 -0.29850 -0.29442 -0.29069 -0.28817 -0.25286 -0.23872 -0.22381 -0.21721 -0.21233 -0.21031 -0.19604 -0.09346 -0.06695 -0.04255 -0.03025 -0.02292 -0.00048 0.04768 0.07942 0.08284 0.09023 0.09324 0.09728 0.10223 0.10633 0.11124 0.11570 0.12232 0.13175 0.13990 0.14223 0.14699 0.15211 0.15409 0.15765 0.15862 0.16291 0.16387 0.17079 0.17160 0.17293 0.17843 0.17907 0.18162 0.18636 0.19069 0.19273 0.20781 0.20823 0.21519 0.22785 0.23276 0.23857 0.24076 0.24596 0.25105 0.25274 0.25623 0.26048 0.26307 0.26844 0.27794 0.28252 0.28550 0.28672 0.29689 0.29924 0.30600 0.30927 0.31357 0.32038 0.32813 0.33381 0.34020 0.34772 0.35144 0.36179 0.36550 0.37109 0.37767 0.38501 0.38894 0.39008 0.39236 0.39925 0.40821 0.41520 0.42161 0.42348 0.43474 0.44023 0.44148 0.44823 0.45828 0.46032 0.46824 0.47300 0.48156 0.48753 0.49478 0.50219 0.50424 0.52016 0.52588 0.53979 0.54602 0.57432 0.58137 0.59385 0.60132 0.60383 0.61200 0.62124 0.63735 0.63972 0.65097 0.66879 0.67431 0.69063 0.69651 0.73575 0.74685 0.75389 0.77504 0.78126 0.78738 0.81943 0.82720 0.84430 0.85037 0.86191 0.87702 0.88134 0.89102 0.91542 0.91985 0.92730 0.94408 0.95369 0.96400 0.97449 1.00006 1.00809 1.01549 1.03481 1.04159 1.05305 1.06534 1.06842 1.08215 1.09386 1.09440 1.09927 1.10208 1.11585 1.11774 1.13990 1.14461 1.15888 1.19401 1.19702 1.21079 1.21490 1.23266 1.24711 1.26757 1.27988 1.29452 1.30655 1.31442 1.32269 1.33599 1.36337 1.38008 1.42686 1.44896 1.71711 1.72913 1.75913 22.28908 22.42256 22.51219 22.52910 22.55590 22.59360 22.59450 22.62338 22.62399 22.63987 22.64403 22.65164 22.66107 22.67882 22.70233 22.71741 22.72292 22.73716 22.81645 22.83139 41.51708 41.56210 41.57746 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.204783 -0.256020 -0.242898 0.116867 0.132412 -0.047316 0.344937 0.336891 0.100102 0.304667 0.342079 0.478806 -0.612451 -0.623013 -0.430956 -0.440634 -0.814620 -0.876918 -0.844969 -0.813809 -0.815157 0.098835 -0.506558 0.238591 0.238786 0.235527 0.234576 0.222401 0.266258 0.216401 0.244199 0.225438 0.292867 0.263059 0.228843 0.235813 0.262945 0.223321 0.230245 0.225264 0.238913 0.225441 0.256518 0.238143 0.230957 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.204783 -0.256020 -0.242898 0.116867 0.132412 -0.047316 0.344937 0.336891 0.100102 0.304667 0.342079 0.478806 -0.373859 -0.384228 -0.195429 -0.206058 -0.109560 -0.114415 -0.117254 -0.097298 -0.125538 0.098835 0.219060 0.00000 1.65479566e-02 8.68205251e-01 -2.25727985e-01 3.09534955e+02 -4.34688409e+00 2.06407652e+02 1.40487110e+00 -7.08587169e+00 1.82330120e+02 -24.1794 -2.7007 -0.0006 -0.0004 0.0004 4.3183 8.0507 29.5237 38.2807 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.4788 29.4912 38.2604 43.5735 54.6172 82.0358 97.7986 112.7597 115.0320 125.0907 129.1092 143.1406 149.2550 153.3702 171.4005 180.6752 190.3937 206.7164 225.9558 244.5597 272.6038 272.6632 285.2459 300.3467 307.1820 328.5656 331.7471 372.7375 397.5225 415.3665 463.7600 476.5477 503.3260 527.2778 529.2708 543.4658 558.7066 570.7124 598.0115 627.8402 679.6251 699.4564 701.6431 747.5324 760.7688 783.9794 810.9403 827.3322 865.6591 869.4512 897.9443 934.6142 943.8782 951.5810 962.0076 969.9324 1016.8049 1020.2772 1024.2403 1033.5458 1041.6086 1044.4087 1046.8440 1050.0629 1051.7702 1054.3986 1109.2735 1114.0291 1150.4926 1155.3638 1183.1912 1202.4873 1244.7394 1255.5811 1265.3737 1276.2179 1308.9167 1353.1925 1355.6068 1391.5325 1395.3990 1401.8765 1402.1613 1404.1301 1408.9738 1416.3182 1422.1657 1437.2624 1451.5015 1460.0542 1460.7660 1463.4808 1465.1284 1467.5184 1470.3345 1471.3495 1473.8156 1475.4051 1479.7886 1482.3130 1498.9391 1532.5487 1571.7569 1573.9042 1599.0984 1609.4711 1615.0135 2974.7584 2978.6925 2985.6413 2987.0828 2988.4762 3005.8771 3056.1572 3062.4602 3069.0578 3071.3242 3073.0865 3082.0551 3083.3945 3085.0798 3087.6369 3092.4108 3109.8491 3115.3706 3119.3478 3120.2955 3144.5591 3150.7379 1.0173 5.6932 4.1215 3.7551 3.8512 3.9233 3.4884 2.1443 1.7129 1.4960 1.3206 2.8117 1.2467 1.2633 3.5972 4.7780 2.9955 1.3588 1.8191 4.3069 5.3775 3.0131 3.4354 3.6778 4.3502 3.4484 2.9817 4.9359 4.9033 4.3050 4.2196 3.6127 3.3599 4.6159 3.2726 3.7249 4.3122 4.2069 4.7223 4.0005 5.9074 6.5626 4.9101 4.8463 5.3901 5.9623 5.3841 1.2910 3.0175 1.6769 1.3052 2.7077 3.2362 3.1602 1.3497 3.4906 1.6593 1.6956 1.5964 1.8877 1.5577 1.5954 1.5846 1.5570 1.7147 1.5782 1.8385 2.0811 1.5038 2.2244 1.5784 2.6545 2.2698 1.5817 3.0394 2.9211 6.7703 8.5658 7.1346 3.1586 1.2311 1.3879 1.2239 1.2444 1.4664 1.5348 1.3121 2.1541 1.0519 1.3765 1.0949 1.1596 1.3005 1.2396 1.1084 1.0558 1.1157 1.1331 1.1978 1.1554 1.1353 8.6236 5.7328 6.5019 7.7644 9.4237 5.7102 1.0385 1.0370 1.0370 1.0372 1.0367 1.0292 1.0949 1.0970 1.0973 1.0968 1.0966 1.0999 1.0997 1.1000 1.1003 1.1001 1.1046 1.0908 1.0918 1.0872 1.0969 1.1051 0.0003 0.0029 0.0036 0.0042 0.0068 0.0156 0.0197 0.0161 0.0134 0.0138 0.0130 0.0339 0.0164 0.0175 0.0623 0.0919 0.0640 0.0342 0.0547 0.1518 0.2354 0.1320 0.1647 0.1955 0.2419 0.2193 0.1933 0.4040 0.4565 0.4376 0.5347 0.4834 0.5015 0.7561 0.5401 0.6482 0.7931 0.8073 0.9950 0.9291 1.6076 1.8917 1.4242 1.5956 1.8380 2.1591 2.0861 0.5206 1.3323 0.7469 0.6201 1.3935 1.6987 1.6860 0.7359 1.9348 1.0108 1.0400 0.9867 1.1881 0.9957 1.0253 1.0232 1.0115 1.1176 1.0338 1.3329 1.5217 1.1728 1.7494 1.3019 2.2615 2.0720 1.4691 2.8674 2.8031 6.8341 9.2414 7.7248 3.6035 1.4123 1.6070 1.4178 1.4455 1.7152 1.8140 1.5636 2.6217 1.3058 1.7289 1.3765 1.4633 1.6448 1.5729 1.4118 1.3467 1.4278 1.4532 1.5454 1.4958 1.5030 11.9335 8.3442 9.4896 11.6979 14.3826 8.7751 5.4146 5.4211 5.4461 5.4525 5.4553 5.4790 6.0250 6.0615 6.0896 6.0959 6.1016 6.1560 6.1598 6.1682 6.1803 6.1981 6.2939 6.2377 6.2592 6.2365 6.3908 6.4635 0.3271 3.1407 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