Gaussian 09 GINC-KIMIK2031 CBGUSER 000296950 EM64L-G09RevD.01 22-Apr-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 224.1699999999999 0 1 AuxInfo=1/0/N:14,18,9,8,12,13,15,16,7,11,10,4,3,17,6,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,17.1/rA:38O1OCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s6;s10;s10;s11;s12;s13;s2s15s16;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24031.inp" -scrdir="/scratch/" chk=000296950.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 000296950 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 16 16 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 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 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 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 (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 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 18 18 18 11 17 18 5 7 8 19 6 7 9 20 6 10 21 11 22 23 24 9 25 26 27 28 12 13 14 15 29 16 30 31 32 33 17 34 17 35 36 37 38 1.2107 1.3799 1.4469 1.564 1.5563 1.5549 1.0958 1.5655 1.5534 1.5535 1.0953 1.5689 1.5043 1.1254 1.5196 1.111 1.0957 1.0986 1.5524 1.0996 1.1002 1.0988 1.1003 1.4098 1.4014 1.5049 1.3892 1.0906 1.3994 1.0898 1.0979 1.0959 1.1005 1.41 1.0874 1.3979 1.084 1.0935 1.0979 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 23 3 3 3 9 9 25 4 4 4 8 8 27 5 5 12 1 1 6 10 10 15 10 10 16 11 11 11 31 31 32 12 12 17 13 13 17 2 2 15 2 2 2 36 36 37 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 7 8 19 8 19 19 7 9 20 9 20 20 6 10 21 10 21 21 5 11 22 11 22 22 4 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 12 13 13 6 14 14 15 29 29 16 30 30 31 32 33 32 33 33 17 34 34 17 35 35 15 16 16 36 37 38 37 38 38 117.7501 100.6023 110.0019 113.5388 101.8021 115.5578 113.9924 102.0899 107.2438 114.1393 101.7186 116.0047 114.1881 102.2264 116.4754 107.8348 114.7263 108.5314 106.7005 103.492 110.392 109.85 112.4813 110.6121 109.8504 93.7833 113.8134 113.8752 113.8484 113.7908 107.5071 103.6788 111.0108 112.1146 111.5736 111.5655 106.9864 103.0112 112.4689 111.0003 112.054 111.5718 106.8323 120.8384 120.3366 118.7217 123.0733 121.4627 115.4639 121.1156 119.9478 118.9359 121.4316 120.0616 118.504 111.0804 112.6637 110.9886 107.3918 106.7609 107.6835 118.7538 121.7509 119.4947 118.4425 119.8627 121.6933 112.6858 125.8005 121.5136 110.3603 101.7962 110.3718 110.9814 111.951 110.9433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 18 18 17 17 17 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 7 7 7 20 20 20 3 3 3 10 10 10 21 21 21 3 3 6 6 21 21 4 4 5 5 22 22 3 3 3 25 25 25 26 26 26 5 5 13 13 5 5 12 12 1 1 1 6 6 6 10 10 29 29 10 10 30 30 12 12 34 34 13 13 35 35 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 15 16 36 37 38 6 10 21 6 10 21 6 10 21 4 23 24 4 23 24 4 23 24 9 25 26 9 25 26 9 25 26 5 11 22 5 11 22 5 11 22 3 23 24 3 23 24 3 23 24 8 27 28 8 27 28 8 27 28 4 11 22 4 11 22 4 11 22 12 13 12 13 12 13 1 14 1 14 1 14 4 27 28 4 27 28 4 27 28 15 29 15 29 16 30 16 30 31 32 33 31 32 33 17 34 17 34 17 35 17 35 2 16 2 16 2 15 2 15 -178.6674 1.2256 -62.6169 179.5001 61.6559 -40.3987 -166.2765 73.8899 66.4339 -59.4438 -179.2774 -164.4748 69.6475 -50.1861 58.4087 176.5788 -59.7153 -54.8336 63.3366 -172.9575 -178.9152 -60.745 62.9609 -71.9957 168.0797 48.484 34.0312 -85.8934 154.5109 159.1599 39.2353 -80.3604 31.1993 -89.3791 149.3321 -75.2981 164.1235 42.8347 157.1683 36.5899 -84.6989 -54.7503 -172.8916 63.4433 55.9846 -62.1567 174.1782 -179.4892 62.3695 -61.2956 70.147 -50.6901 -170.3213 -36.6125 -157.4496 82.9192 -162.3479 76.815 -42.8162 5.5819 124.7316 -112.0197 132.5946 -108.2558 14.993 -108.1936 10.956 134.2048 -26.3341 157.4074 -145.6629 38.0786 94.1068 -82.1516 95.1371 -84.9227 -19.9006 160.0396 -143.5742 36.366 1.4835 122.6035 -117.652 121.024 -117.856 1.8885 -119.3674 1.7526 121.4971 -177.8963 1.7885 -1.5786 178.1062 177.9665 -1.4061 1.6297 -177.7429 104.0357 -135.4262 -14.5783 -75.9055 44.6325 165.4805 0.5398 -179.766 -179.1481 0.5461 -0.6355 179.7973 178.7466 -0.8206 -179.6087 0.4932 0.6901 -179.208 179.6681 -0.4478 -0.773 179.1111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10023 LenP2D= 32898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.17D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00298 0.00363 0.00687 0.00777 0.01070 0.01536 0.01549 0.01946 0.02000 0.02035 0.02075 0.02081 0.02094 0.02101 0.02107 0.02145 0.02148 0.02524 0.02757 0.02865 0.03216 0.04023 0.04053 0.04381 0.04496 0.04663 0.04832 0.05018 0.05157 0.05275 0.05463 0.05640 0.05852 0.06338 0.06734 0.06806 0.06921 0.07274 0.07318 0.07418 0.08809 0.09257 0.09639 0.09922 0.10592 0.10879 0.11357 0.14362 0.15313 0.15995 0.15999 0.16001 0.16006 0.16017 0.16047 0.16171 0.16212 0.16732 0.16961 0.21457 0.22065 0.22749 0.23065 0.23252 0.23864 0.24296 0.24396 0.24994 0.25193 0.25617 0.26051 0.26334 0.27314 0.27411 0.29728 0.30591 0.31186 0.31927 0.32435 0.32476 0.33561 0.33664 0.33745 0.33750 0.33823 0.33876 0.33938 0.33973 0.34114 0.34155 0.34186 0.34254 0.34399 0.34608 0.34803 0.35009 0.35369 0.35886 0.39863 0.41121 0.41773 0.44615 0.45151 0.46017 0.48997 0.51431 0.83675 RFO step: Lambda=-4.09452377D-09. 1 2 0.00022328 0.00000007 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.38568 2.65717 2.76554 2.95767 2.93832 2.94800 2.08371 2.98984 2.93701 2.94282 2.08529 2.98012 2.88339 2.10040 2.89116 2.09122 2.08776 2.08542 2.97291 2.08857 2.08474 2.08810 2.08954 2.68964 2.67685 2.88202 2.65785 2.06971 2.67240 2.07244 2.09392 2.08920 2.08073 2.67662 2.06830 2.67487 2.06802 2.09374 2.07873 2.09354 2.04840 1.75279 1.92488 1.98098 1.77966 2.01306 1.98938 1.77815 1.87409 1.98820 1.77576 2.03340 1.98934 1.79400 2.04849 1.86424 2.01538 1.84615 1.88087 1.79469 1.92035 1.89690 1.99049 1.95932 1.89823 1.64590 1.97690 1.97582 1.96366 1.97967 1.91153 1.80097 1.92971 1.95433 1.94055 1.96131 1.87770 1.79757 1.95815 1.92329 1.96560 1.94192 1.87780 2.12054 2.11602 2.04452 2.13232 2.11651 2.03408 2.12375 2.08923 2.07019 2.13245 2.08721 2.06340 1.91011 1.94059 1.92874 1.86353 1.89865 1.92064 2.09461 2.11878 2.06980 2.08297 2.08492 2.11528 2.01556 2.17958 2.08805 1.94451 1.83578 1.94473 1.91340 1.91058 1.91346 -3.13193 0.00767 -1.07164 3.13974 1.06775 -0.70142 -2.93349 1.23748 1.16653 -1.06554 3.10542 -2.86005 1.19106 -0.92116 1.02067 3.05853 -1.03496 -0.96098 1.07688 -3.01660 -3.12628 -1.08842 1.10128 -1.25448 2.95229 0.85867 0.59553 -1.48089 2.70868 2.77664 0.70022 -1.39340 0.54405 -1.58278 2.62366 -1.31447 2.84189 0.76514 2.74860 0.62177 -1.45498 -0.95881 -3.00760 1.09365 0.97539 -1.07340 3.02785 -3.13348 1.10092 -1.08101 1.22997 -0.88821 -2.98011 -0.63023 -2.74841 1.44287 -2.83377 1.33124 -0.76066 0.09490 2.17347 -1.94067 2.34766 -1.85695 0.31209 -1.85743 0.22114 2.39018 -0.46847 2.74495 -2.58930 0.62412 1.63505 -1.43471 1.57319 -1.54350 -0.43262 2.73387 -2.63406 0.53243 0.02061 2.13372 -2.03946 2.08950 -2.08059 0.02942 -2.08779 0.02531 2.13532 -3.07938 0.05781 -0.00680 3.13039 3.07833 -0.04651 0.00556 -3.11928 1.89534 -2.33338 -0.19516 -1.27091 0.78355 2.92178 0.00282 -3.14024 -3.13442 0.00571 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0.00000 -0.00011 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00005 -0.00003 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00010 0.00004 -0.00007 0.00000 -0.00009 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00005 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00004 -0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00007 0.00000 -0.00006 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00017 0.00013 -0.00020 -0.00019 -0.00019 0.00008 0.00006 0.00006 0.00009 0.00006 0.00007 0.00008 0.00005 0.00006 -0.00004 -0.00004 -0.00002 -0.00006 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 0.00001 0.00006 0.00004 0.00004 0.00009 0.00006 0.00002 0.00007 0.00005 0.00009 0.00010 0.00013 0.00010 0.00012 0.00014 0.00008 0.00009 0.00012 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00002 -0.00006 -0.00006 -0.00007 -0.00002 0.00004 0.00002 -0.00002 0.00004 0.00002 0.00006 0.00012 0.00010 -0.00010 0.00001 -0.00017 -0.00008 0.00002 -0.00015 -0.00010 0.00001 -0.00016 0.00004 0.00003 0.00003 0.00002 0.00005 0.00004 0.00040 0.00039 0.00034 0.00032 0.00046 0.00044 -0.00001 -0.00008 -0.00007 -0.00008 -0.00016 -0.00014 -0.00007 -0.00015 -0.00013 0.00004 -0.00001 0.00005 0.00000 -0.00004 0.00001 -0.00005 0.00000 0.00041 0.00042 0.00036 0.00043 0.00044 0.00038 -0.00003 -0.00003 0.00001 0.00001 0.00005 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00001 2.38567 2.65721 2.76553 2.95765 2.93835 2.94798 2.08370 2.98974 2.93703 2.94285 2.08529 2.98010 2.88338 2.10042 2.89117 2.09124 2.08775 2.08542 2.97291 2.08857 2.08473 2.08809 2.08953 2.68961 2.67686 2.88202 2.65787 2.06971 2.67240 2.07244 2.09391 2.08921 2.08072 2.67659 2.06829 2.67486 2.06801 2.09374 2.07873 2.09353 2.04839 1.75281 1.92489 1.98097 1.77965 2.01306 1.98938 1.77815 1.87415 1.98825 1.77573 2.03337 1.98930 1.79399 2.04850 1.86425 2.01540 1.84614 1.88086 1.79472 1.92045 1.89694 1.99042 1.95933 1.89815 1.64588 1.97691 1.97583 1.96367 1.97966 1.91154 1.80096 1.92966 1.95438 1.94053 1.96131 1.87771 1.79757 1.95809 1.92333 1.96557 1.94193 1.87782 2.12057 2.11599 2.04451 2.13234 2.11648 2.03409 2.12375 2.08926 2.07017 2.13247 2.08719 2.06341 1.91018 1.94060 1.92868 1.86350 1.89869 1.92062 2.09461 2.11875 2.06982 2.08295 2.08493 2.11528 2.01556 2.17956 2.08806 1.94453 1.83579 1.94474 1.91338 1.91058 1.91345 -3.13177 0.00780 -1.07183 3.13955 1.06757 -0.70134 -2.93343 1.23754 1.16661 -1.06548 3.10549 -2.85998 1.19111 -0.92110 1.02063 3.05849 -1.03497 -0.96103 1.07683 -3.01663 -3.12632 -1.08846 1.10127 -1.25447 2.95235 0.85871 0.59556 -1.48080 2.70874 2.77666 0.70029 -1.39335 0.54414 -1.58268 2.62379 -1.31436 2.84201 0.76529 2.74868 0.62186 -1.45486 -0.95883 -3.00762 1.09362 0.97542 -1.07337 3.02788 -3.13354 1.10086 -1.08108 1.22995 -0.88817 -2.98009 -0.63026 -2.74837 1.44289 -2.83371 1.33136 -0.76056 0.09480 2.17348 -1.94084 2.34758 -1.85693 0.31194 -1.85753 0.22115 2.39001 -0.46843 2.74498 -2.58927 0.62414 1.63510 -1.43467 1.57359 -1.54312 -0.43229 2.73419 -2.63361 0.53287 0.02061 2.13363 -2.03953 2.08941 -2.08074 0.02928 -2.08786 0.02517 2.13519 -3.07934 0.05780 -0.00675 3.13039 3.07828 -0.04650 0.00550 -3.11928 1.89575 -2.33296 -0.19480 -1.27048 0.78399 2.92216 0.00279 -3.14027 -3.13440 0.00573 -0.00029 -3.13693 3.12471 -0.01193 -3.14082 0.00269 0.00220 -3.13748 3.13979 -0.00391 -0.00684 3.13265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001752 0.000223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.699238e-09 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 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 18 18 18 11 17 18 5 7 8 19 6 7 9 20 6 10 21 11 22 23 24 9 25 26 27 28 12 13 14 15 29 16 30 31 32 33 17 34 17 35 36 37 38 1.2624 1.4061 1.4635 1.5651 1.5549 1.56 1.1026 1.5822 1.5542 1.5573 1.1035 1.577 1.5258 1.1115 1.5299 1.1066 1.1048 1.1036 1.5732 1.1052 1.1032 1.105 1.1057 1.4233 1.4165 1.5251 1.4065 1.0952 1.4142 1.0967 1.1081 1.1056 1.1011 1.4164 1.0945 1.4155 1.0943 1.108 1.1 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 23 3 3 3 9 9 25 4 4 4 8 8 27 5 5 12 1 1 6 10 10 15 10 10 16 11 11 11 31 31 32 12 12 17 13 13 17 2 2 15 2 2 2 36 36 37 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 7 8 19 8 19 19 7 9 20 9 20 20 6 10 21 10 21 21 5 11 22 11 22 22 4 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 12 13 13 6 14 14 15 29 29 16 30 30 31 32 33 32 33 33 17 34 34 17 35 35 15 16 16 36 37 38 37 38 38 117.3649 100.4273 110.2875 113.5019 101.9667 115.3399 113.9831 101.8805 107.3773 113.9154 101.7433 116.5053 113.981 102.7885 117.3696 106.8129 115.473 105.7768 107.766 102.828 110.0282 108.6844 114.0468 112.2609 108.7608 94.3032 113.268 113.2062 112.5094 113.4267 109.5227 103.1881 110.5643 111.9746 111.1854 112.3746 107.5841 102.9929 112.1936 110.1964 112.6205 111.2637 107.5902 121.4978 121.2389 117.1423 122.173 121.2672 116.544 121.6819 119.7043 118.6133 122.1805 119.5885 118.2243 109.4413 111.1879 110.5087 106.7723 108.7847 110.0443 120.0124 121.397 118.5905 119.3454 119.4573 121.1966 115.483 124.8807 119.6362 111.4124 105.1826 111.4249 109.6296 109.4684 109.6329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 18 18 17 17 17 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 7 7 7 20 20 20 3 3 3 10 10 10 21 21 21 3 3 6 6 21 21 4 4 5 5 22 22 3 3 3 25 25 25 26 26 26 5 5 13 13 5 5 12 12 1 1 1 6 6 6 10 10 29 29 10 10 30 30 12 12 34 34 13 13 35 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 17 17 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 15 16 36 37 38 6 10 21 6 10 21 6 10 21 4 23 24 4 23 24 4 23 24 9 25 26 9 25 26 9 25 26 5 11 22 5 11 22 5 11 22 3 23 24 3 23 24 3 23 24 8 27 28 8 27 28 8 27 28 4 11 22 4 11 22 4 11 22 12 13 12 13 12 13 1 14 1 14 1 14 4 27 28 4 27 28 4 27 28 15 29 15 29 16 30 16 30 31 32 33 31 32 33 17 34 17 34 17 35 17 35 2 16 2 16 2 15 2 -179.4465 0.4393 -61.4004 179.8939 61.1777 -40.1884 -168.0765 70.9021 66.8371 -61.051 177.9276 -163.869 68.2429 -52.7785 58.4801 175.2406 -59.2986 -55.06 61.7006 -172.8386 -179.1226 -62.362 63.0987 -71.8763 169.1539 49.1984 34.1211 -84.8487 155.1958 159.0896 40.1198 -79.8357 31.1717 -90.6865 150.3246 -75.3134 162.8284 43.8396 157.4831 35.6249 -83.3639 -54.9358 -172.323 62.6617 55.8857 -61.5015 173.4832 -179.5349 63.0779 -61.9374 70.472 -50.8904 -170.7478 -36.1097 -157.4721 82.6705 -162.3629 76.2747 -43.5827 5.4374 124.5307 -111.1924 134.511 -106.3956 17.8812 -106.4231 12.6703 136.9471 -26.8416 157.274 -148.356 35.7596 93.6816 -82.2028 90.1373 -88.4363 -24.7875 156.6389 -150.9206 30.5058 1.1811 122.2531 -116.8523 119.7193 -119.2088 1.6859 -119.6216 1.4503 122.345 -176.4352 3.3123 -0.3894 179.3582 176.3751 -2.6645 0.3183 -178.7213 108.5951 -133.6931 -11.1817 -72.8175 44.8943 167.4058 0.1615 -179.9224 -179.5888 0.3274 -0.019 -179.7344 179.0332 -0.6823 -179.9548 0.153 0.1267 -179.7656 179.8964 -0.2223 -0.3933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13245 0.85920 0.97458 0.83984 1.02722 1.27011 1.10787 0.35537 0.40605 0.19892 1.13229 0.85938 0.94347 0.89155 1.02392 1.14565 1.28103 0.21514 0.32277 0.44501 1.17437 0.81407 0.72335 0.59775 0.84676 0.86975 0.88736 0.06449 0.07238 0.13407 1.17439 0.81402 0.72524 0.60171 0.87935 0.85308 0.86434 0.16391 0.08077 0.04930 1.17429 0.81395 0.71539 0.64853 0.86667 0.86701 0.90030 0.00500 0.08980 0.17919 1.17431 0.81395 0.72132 0.63489 0.87010 0.86898 0.89752 0.07705 0.04568 0.10548 1.17430 0.81412 0.72204 0.65765 0.87562 0.90207 0.88164 0.12297 0.24377 0.15488 1.17428 0.81421 0.72143 0.63394 0.91576 0.90206 0.84742 0.18459 0.19228 0.07771 1.17431 0.81418 0.72455 0.62841 0.89155 0.87480 0.89066 0.19162 0.14926 0.15414 1.17433 0.81384 0.75181 0.41631 0.91264 0.90353 0.79500 -0.11369 -0.23063 0.14210 1.17460 0.81379 0.79550 0.32692 0.70594 0.89442 0.87842 0.13146 0.08275 0.02682 1.17435 0.81397 0.75019 0.54371 0.92739 0.91825 0.78789 0.03370 0.20082 0.24355 1.17434 0.81394 0.74803 0.56067 0.92270 0.91840 0.79252 0.07286 0.16153 0.23285 1.17417 0.81422 0.72766 0.70622 0.92244 0.91032 0.92113 0.22142 0.19477 0.21959 1.17431 0.81404 0.74785 0.54992 0.93588 0.90526 0.80163 0.10235 0.14249 0.22520 1.17426 0.81405 0.74311 0.52946 0.92370 0.91148 0.82659 0.05999 0.14647 0.27550 1.17443 0.81398 0.77744 0.30197 0.76705 0.95265 0.83210 -0.03307 -0.06642 0.15388 1.17432 0.81428 0.75141 0.67876 0.90062 0.81305 0.93956 0.18763 0.11264 0.16819 0.52290 0.23465 0.52248 0.23152 0.50206 0.21150 0.51336 0.24823 0.51849 0.24828 0.51608 0.22595 0.51862 0.25685 0.51673 0.24494 0.51875 0.26878 0.51841 0.24896 0.52132 0.22822 0.52213 0.24807 0.50642 0.25221 0.51045 0.24572 0.50692 0.23944 0.51514 0.22964 0.52023 0.23668 0.51755 0.26223 0.51445 0.24234 0.51717 0.26076 -0.3031 0.5598 3.1040 3.1686 -98.9463 -102.2784 -111.6307 -10.2694 3.0465 9.5744 5.3388 2.0067 -7.3456 -10.2694 3.0465 9.5744 -58.5456 -6.4911 -10.7637 -13.2436 32.8871 32.3989 -10.3253 -10.3444 6.1564 6.1045 -4608.4165 -1492.5642 -551.6607 -213.1223 -45.6520 2.6049 31.7652 18.7448 0.3840 -1040.9253 -948.6840 -366.4868 63.3412 43.3434 -24.7295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:14,18,9,8,12,13,15,16,7,11,10,4,3,17,6,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,17.1/rA:38O1OCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s6;s10;s10;s11;s12;s13;s2s15s16;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.832392 0.000000 3.886103 6.654929 0.000000 3.299814 7.831701 2.279447 0.000000 2.917932 5.789127 1.565134 2.469437 0.000000 2.447736 6.667556 2.455466 1.582156 1.577012 0.000000 3.409708 8.038130 1.554890 1.554201 2.397547 2.435410 0.000000 5.014595 6.682866 1.560012 2.449829 2.564461 2.960314 2.420167 0.000000 4.722324 7.529667 2.455285 1.557272 3.026857 2.529828 2.413676 1.573196 0.000000 3.997821 4.265258 2.640749 3.733169 1.525824 2.623907 3.836895 3.152749 3.855729 0.000000 1.262449 7.469809 3.631236 2.549892 2.606523 1.529937 3.212110 4.416296 3.868885 3.618922 0.000000 5.247740 3.689331 3.054273 4.706614 2.573553 3.889790 4.532112 3.374471 4.511654 1.423294 4.978928 0.000000 4.211380 3.765298 3.922311 4.459547 2.564468 3.054711 4.899074 4.288887 4.656141 1.416527 3.713461 2.423188 0.000000 2.432764 8.200373 4.961857 3.397238 3.960911 2.598475 4.433503 5.456428 4.566177 4.744938 1.525099 6.154561 4.489605 0.000000 6.360643 2.386866 4.449255 5.986326 3.871705 5.052489 5.926361 4.583521 5.678588 2.471167 6.067366 1.406475 2.808934 7.105136 0.000000 5.536314 2.501429 5.099299 5.801526 3.875423 4.445032 6.223303 5.308202 5.804137 2.477947 5.078934 2.819877 1.414175 5.716608 2.447976 0.000000 6.487889 1.406114 5.311025 6.455287 4.386859 5.282251 6.656798 5.428483 6.243673 2.862504 6.114254 2.444844 2.442430 6.924329 1.416405 1.415479 0.000000 8.348594 1.463459 7.710789 8.604958 6.661445 7.315176 8.985159 7.738396 8.383286 5.166302 7.941517 4.895201 4.304653 8.450180 3.724769 2.891606 2.451657 0.000000 4.492375 6.700484 1.102650 3.328357 2.245419 3.451997 2.258558 2.246740 3.441997 3.027694 4.479645 3.013216 4.418387 5.899948 4.368304 5.451270 5.429382 7.876669 0.000000 3.473200 8.774876 3.334878 1.103487 3.451130 2.266368 2.272444 3.446629 2.244912 4.719465 2.691972 5.774825 5.279029 3.128872 7.029001 6.632753 7.404155 9.454269 4.335781 0.000000 2.340332 6.181685 2.165967 3.071160 1.111486 2.162295 2.665758 3.503952 3.951071 2.144411 2.538357 3.092393 2.999549 4.027073 4.327360 4.269855 4.808832 7.016054 2.502962 3.898638 0.000000 3.277301 6.271758 3.161772 2.202188 2.243615 1.106626 3.357831 3.205694 2.613182 2.701243 2.157399 3.968572 2.755430 2.662226 4.928440 4.016250 4.952192 6.794700 4.177852 2.748746 3.012752 0.000000 4.397344 8.866989 2.235050 2.225043 3.418631 3.445881 1.104793 2.692341 2.672873 4.772054 4.217591 5.284271 5.902936 5.318978 6.672038 7.185526 7.515395 9.881571 2.674395 2.683872 3.705861 4.267851 0.000000 2.768088 8.382097 2.233338 2.235437 2.640164 2.712695 1.103556 3.432238 3.428321 4.148579 2.965687 4.934031 5.121915 4.275957 6.320572 6.478600 6.990551 9.280092 2.677118 2.690160 2.436177 3.786039 1.803683 0.000000 5.891919 7.377936 2.205994 3.210922 3.523431 3.987166 2.873613 1.105224 2.225573 4.102068 5.382419 4.052885 5.310807 6.435146 5.202035 6.249499 6.200900 8.524848 2.496837 4.085958 4.342263 4.283113 2.722879 3.903263 0.000000 5.478151 5.755226 2.222310 3.219363 2.750773 3.294993 3.384317 1.103197 2.239038 2.757316 4.809667 2.751163 3.787232 5.782344 3.761900 4.590072 4.576790 6.822305 2.749388 4.228188 3.785861 3.250916 3.778431 4.307891 1.781928 0.000000 5.087613 7.197591 3.246942 2.223969 3.418337 2.714121 3.389235 2.243464 1.104973 3.915185 4.045937 4.634284 4.425753 4.465752 5.617771 5.454005 5.978992 7.921572 4.253109 2.728639 4.432380 2.323808 3.761965 4.318108 2.979385 2.418278 0.000000 5.497471 8.529458 3.195649 2.199251 4.030202 3.502218 2.841838 2.226955 1.105737 4.924581 4.690038 5.475061 5.760348 5.276177 6.640153 6.888202 7.274006 9.410063 4.048849 2.505560 4.873525 3.624568 2.667180 3.873093 2.373811 2.993211 1.783844 0.000000 5.550832 4.543644 2.694857 4.710600 2.785985 4.218723 4.237080 3.047129 4.434246 2.184085 5.375258 1.095245 3.422856 6.666302 2.157116 3.914943 3.428393 5.847787 2.332057 5.811295 3.254375 4.479243 4.817890 4.688313 3.471854 2.589996 4.769718 5.263968 0.000000 3.636789 4.654545 4.258052 4.262888 2.772130 2.725874 4.916646 4.678753 4.701202 2.177935 3.031297 3.424481 1.096690 3.564274 3.905356 2.160914 3.426204 4.946456 4.914648 4.898783 3.092188 2.342461 5.970087 5.036298 5.763295 4.347410 4.409441 5.790702 4.341550 0.000000 3.077897 7.609357 5.398838 4.044913 4.201769 2.960431 5.151040 5.786180 4.980567 4.632410 2.163016 6.045434 4.058057 1.108054 6.810758 5.117322 6.422562 7.702055 6.330157 3.942974 4.351140 2.667128 6.095843 5.082678 6.833953 5.908062 4.670283 5.792295 6.714761 3.021806 0.000000 3.227977 8.689921 5.068454 3.130118 4.325072 2.782190 4.401314 5.297476 4.144847 5.176617 2.183339 6.535607 5.028988 1.105555 7.525658 6.256522 7.410701 8.976714 6.093794 2.608888 4.595802 2.697665 5.134731 4.436308 6.208871 5.684229 3.969477 4.695316 6.976772 4.182861 1.776806 0.000000 2.574772 9.035552 5.746774 4.208990 4.766460 3.524717 5.063059 6.388689 5.508859 5.615115 2.171390 7.022669 5.344446 1.101074 7.978630 6.542078 7.776348 9.230043 6.613006 3.802505 4.619641 3.735084 5.904919 4.700176 7.327684 6.784806 5.496112 6.142949 7.511162 4.385721 1.796076 1.808056 0.000000 7.327340 2.563749 5.092841 6.817677 4.758004 6.017660 6.626876 5.142918 6.386891 3.467575 7.081787 2.186329 3.903308 8.163897 1.094499 3.431064 2.165149 4.023587 4.831449 7.889595 5.185551 5.927947 7.265321 7.053798 5.574132 4.296935 6.373444 7.266926 2.501334 4.999605 7.896323 8.556841 9.038167 0.000000 5.989299 2.794916 6.052423 6.496413 4.735958 5.065276 7.061883 6.236223 6.557897 3.457857 5.497649 3.914002 2.172470 5.887798 3.448729 1.094347 2.192234 2.592009 6.473297 7.221915 5.071270 4.517552 8.056471 7.270282 7.214526 5.527602 6.092593 7.639095 5.009130 2.471062 5.118937 6.462059 6.649920 4.344710 0.000000 8.313181 2.133825 7.731830 8.368862 6.666057 7.104354 8.931117 7.605042 8.077747 5.218092 7.755693 5.128334 4.229852 8.100712 4.097386 2.876847 2.777016 1.107962 8.039841 9.150998 7.139074 6.439377 9.821983 9.294683 8.430250 6.669614 7.488964 9.081727 6.124523 4.740173 7.286222 8.537268 8.921517 4.526220 2.383800 0.000000 9.417349 2.048163 8.633465 9.623690 7.660442 8.371802 9.961367 8.614171 9.329442 6.147325 9.029917 5.720189 5.371280 9.549253 4.434849 3.964636 3.329822 1.100018 8.729452 10.495146 8.012339 7.852449 10.825540 10.275598 9.334276 7.656563 8.864334 10.330760 6.591747 6.043334 8.794553 10.065195 10.328205 4.493409 3.685868 1.804574 0.000000 7.992606 2.133895 7.835221 8.674285 6.642393 7.274110 9.026353 8.058281 8.650610 5.216837 7.698068 5.122463 4.231247 8.182295 4.091051 2.879516 2.775571 1.107852 8.001179 9.483034 6.839785 6.826697 9.987418 9.193679 8.909587 7.237195 8.238355 9.718722 6.114772 4.737133 7.412089 8.821842 8.861435 4.516970 2.387785 1.809173 1.804521 0.000000 0.7384713 0.2383557 0.2022392 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= 215 215 216 216 217 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9993 LenP2D= 32683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.42D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -770.745021057567 -770.808427515530 -0.063406457964 -771.029141945513 -0.220714429983 -771.052931488932 -0.023789543419 -771.094191386071 -0.041259897139 -771.095609831692 -0.001418445621 -771.095748147332 -0.000138315639 -771.095791189131 -0.000043041800 -771.095792829027 -0.000001639895 -771.096001720790 -0.000208891763 -771.096001971165 -0.000000250375 -771.096001977916 -0.000000006751 -771.096002139852 -0.000000161936 -771.096002151308 -0.000000011456 -771.096002152147 -0.000000000839 -771.096002152189 -0.000000000042 -771.096002152188 0.000000000000 -771.096002152 17 7.679487861238e+02 -4.454299973613e+03 1.585964480943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19260458e-01 2.20253481e-01 1.22121295e+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 8 8 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 0.006809999 0.011832937 -0.075222652 -0.010521777 -0.004747963 -0.000102368 0.002833022 0.001967266 -0.002018379 0.001904847 -0.004196447 0.000796295 0.006794149 -0.003632531 -0.008136304 -0.006783627 -0.001413960 -0.002375943 -0.004169040 0.001888357 -0.000460063 -0.005377530 -0.003210607 -0.001819102 0.004116071 0.002155691 0.003339722 0.006761992 0.000058220 -0.001448666 -0.007843023 -0.009571771 0.065384794 0.002870449 -0.006449968 -0.002975646 0.002486502 0.003478195 0.001882725 0.010608401 0.012966523 0.004378292 0.001465077 0.001485316 -0.000472381 -0.002169321 0.004358540 0.001116810 -0.003305796 -0.012435057 -0.003639830 -0.008138237 -0.010779194 -0.002650370 -0.000649493 -0.002619586 -0.003466059 0.004112562 0.002335601 0.002509944 0.003452566 -0.002570189 0.008667288 0.004101697 0.000861860 -0.001309224 0.002590070 -0.005419123 0.003455779 -0.001356484 0.003627640 -0.002681603 0.001558320 -0.003367406 -0.001033714 -0.002105332 -0.000232046 -0.000601359 -0.001422398 0.002976256 0.002924592 0.003484170 -0.001698754 0.000195737 0.001618155 -0.002155708 -0.000661890 0.002764827 0.003110841 0.000835665 -0.006317994 0.000193019 0.002841583 0.000721797 -0.004342910 0.005224827 0.000511704 0.000669090 -0.002914933 -0.003768235 -0.002307229 -0.000275137 -0.003497390 0.005631314 0.002411570 0.000704747 0.005760409 0.007781711 -0.004073365 0.006672310 0.002962517 -0.000772079 0.009121066 -0.002444228 0.075222652 0.010380497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.106125402838 -771.106138226707 -0.000012823870 -771.106138080310 0.000000146398 -771.106138254533 -0.000000174224 -771.106138259582 -0.000000005049 -771.106138260336 -0.000000000754 -771.106138260356 -0.000000000020 -771.106138260359 -0.000000000003 -771.106138260 8 7.671524024445e+02 -4.421590850531e+03 1.570068348314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788388 -18.754576 -9.987372 -9.958805 -9.948976 -9.911904 -9.908812 -9.905114 -9.903563 -9.902418 -9.901799 -9.900906 -9.899862 -9.898796 -9.898209 -9.893174 -9.887811 -9.886684 -0.963486 -0.949144 -0.798632 -0.770031 -0.701840 -0.693643 -0.675347 -0.661271 -0.649582 -0.634853 -0.613507 -0.562476 -0.548868 -0.521426 -0.504293 -0.484709 -0.478891 -0.466038 -0.442620 -0.437832 -0.424609 -0.415406 -0.409875 -0.402044 -0.390533 -0.384764 -0.378511 -0.372427 -0.367564 -0.362665 -0.356922 -0.338341 -0.328070 -0.322177 -0.318217 -0.310613 -0.304508 -0.296832 -0.291858 -0.287777 -0.279740 -0.275882 -0.273155 -0.264982 -0.254521 -0.222878 -0.199770 -0.183675 -0.064425 -0.035030 -0.020053 0.045921 0.070348 0.078515 0.086166 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78839 -18.75458 -9.98737 -9.95880 -9.94898 -9.91190 -9.90881 -9.90511 -9.90356 -9.90242 -9.90180 -9.90091 -9.89986 -9.89880 -9.89821 -9.89317 -9.88781 -9.88668 -0.96349 -0.94914 -0.79863 -0.77003 -0.70184 -0.69364 -0.67535 -0.66127 -0.64958 -0.63485 -0.61351 -0.56248 -0.54887 -0.52143 -0.50429 -0.48471 -0.47889 -0.46604 -0.44262 -0.43783 -0.42461 -0.41541 -0.40987 -0.40204 -0.39053 -0.38476 -0.37851 -0.37243 -0.36756 -0.36267 -0.35692 -0.33834 -0.32807 -0.32218 -0.31822 -0.31061 -0.30451 -0.29683 -0.29186 -0.28778 -0.27974 -0.27588 -0.27315 -0.26498 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13255 0.85913 0.97720 0.86459 1.01406 1.27648 1.07424 0.36699 0.42637 0.22094 1.13233 0.85936 0.94525 0.90153 1.01581 1.13408 1.27894 0.23074 0.32084 0.44786 1.17437 0.81408 0.72310 0.59865 0.84781 0.86670 0.88470 0.06305 0.07099 0.13212 1.17441 0.81402 0.72548 0.60495 0.87330 0.84748 0.86307 0.16565 0.08093 0.04762 1.17430 0.81396 0.71648 0.65157 0.85681 0.86676 0.90385 0.00150 0.08942 0.16976 1.17433 0.81396 0.72133 0.63684 0.86482 0.86153 0.89807 0.07945 0.04158 0.10769 1.17431 0.81412 0.72174 0.65974 0.87237 0.89853 0.88198 0.11913 0.24507 0.15610 1.17431 0.81422 0.72109 0.64228 0.91036 0.89685 0.84412 0.18533 0.18428 0.08209 1.17433 0.81419 0.72387 0.63618 0.88772 0.86898 0.88630 0.19096 0.14704 0.15450 1.17437 0.81387 0.75046 0.44910 0.90270 0.89491 0.79002 -0.10789 -0.22472 0.13969 1.17471 0.81380 0.79589 0.36422 0.68413 0.88646 0.85820 0.14867 0.08097 0.01836 1.17438 0.81400 0.74961 0.56095 0.91697 0.91341 0.78512 0.03753 0.19627 0.24709 1.17437 0.81396 0.74771 0.57710 0.91573 0.90934 0.78954 0.07364 0.15967 0.23749 1.17421 0.81425 0.72676 0.71506 0.91876 0.90301 0.91237 0.21736 0.18963 0.21543 1.17434 0.81407 0.74750 0.55573 0.92746 0.90086 0.79980 0.09592 0.13437 0.22904 1.17431 0.81408 0.74368 0.54136 0.91496 0.90370 0.81906 0.05191 0.14302 0.27357 1.17447 0.81402 0.77519 0.32735 0.75631 0.94326 0.82902 -0.02830 -0.06618 0.15628 1.17435 0.81432 0.74810 0.68567 0.90977 0.79615 0.92917 0.19772 0.11088 0.17152 0.51954 0.24373 0.51866 0.23952 0.50713 0.20488 0.51556 0.25304 0.51489 0.25569 0.51324 0.22500 0.51624 0.26450 0.51530 0.25060 0.51597 0.27317 0.51587 0.25531 0.51858 0.23904 0.51889 0.25937 0.50278 0.26084 0.50608 0.25453 0.50582 0.23868 0.51213 0.24007 0.51610 0.24737 0.51193 0.26988 0.51318 0.24270 0.51175 0.26802 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 O O 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 -0.212545 -0.266744 -0.175576 -0.196917 -0.244415 -0.199627 -0.543091 -0.454933 -0.484056 0.417473 0.174596 -0.395332 -0.398557 -0.786837 -0.379094 -0.379653 0.318586 -0.537659 0.236730 0.241818 0.287992 0.231401 0.229421 0.261760 0.219261 0.234091 0.210852 0.228825 0.242376 0.221733 0.236378 0.239392 0.255503 0.247800 0.236521 0.218183 0.244117 0.220225 0.00000 -1.02398331e-01 2.25988259e-01 1.30356565e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2603 0.5744 3.3133 3.3728 -100.1074 -101.9180 -112.1637 -11.3805 3.5176 10.2043 4.6223 2.8117 -7.4340 -11.3805 3.5176 10.2043 -59.1111 -4.0356 -9.3810 -14.3254 36.8910 37.8356 -9.9986 -9.7289 6.6025 6.1414 -4789.4875 -1528.7968 -556.5862 -242.9837 -56.7943 21.0305 28.5812 14.5101 -2.2606 -1065.4170 -984.8511 -374.8478 72.1835 41.6993 -19.2449 0 -771.1061383 5.888E-9 7.663E-6 3.4365545,2.0904547,-5.5270091,-8.461101,2.6152679,7.5866123 C01 [X(C16H20O2)] -0.1023983 0.2259883 1.3035657 @ -0.000001580 0.000007923 0.000009683 -0.000014889 -0.000001107 0.000008378 -0.000002837 0.000003419 0.000002482 -0.000022678 0.000026323 -0.000001571 -0.000004804 0.000004619 0.000004749 0.000027654 -0.000015420 -0.000004998 0.000013216 -0.000003404 -0.000006389 -0.000008754 0.000003664 -0.000008470 0.000012901 -0.000015517 0.000001886 0.000001092 -0.000011818 -0.000009576 -0.000008797 -0.000002246 0.000001085 0.000017487 0.000006541 0.000001450 -0.000006830 0.000000962 0.000006862 -0.000005510 -0.000000700 -0.000000666 -0.000020752 0.000005260 -0.000000020 -0.000005424 0.000002011 0.000002237 0.000027461 -0.000006392 -0.000004864 0.000004386 -0.000006533 -0.000002011 0.000001001 0.000005364 -0.000004069 0.000001788 -0.000003956 -0.000000148 0.000000278 0.000006268 -0.000003516 -0.000003929 0.000003285 0.000002904 -0.000000833 0.000006437 -0.000005084 -0.000000158 0.000006124 0.000000322 0.000003994 0.000002683 -0.000009830 0.000003704 -0.000002877 -0.000002524 0.000000830 -0.000001495 -0.000006794 -0.000002501 -0.000000967 -0.000004228 -0.000002120 0.000002691 -0.000003749 -0.000000134 -0.000003516 0.000002504 0.000001647 -0.000000416 0.000009245 -0.000000312 0.000001590 0.000006911 -0.000003437 -0.000002087 0.000004836 0.000005832 0.000000935 -0.000003932 -0.000000905 -0.000005429 0.000003723 -0.000003625 -0.000005769 0.000002693 -0.000000638 -0.000002898 0.000003285 -0.000001825 -0.000003554 0.000007206 224.1699999999999 AuxInfo=1/0/N:14,18,9,8,12,13,15,16,7,11,10,4,3,17,6,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,17.1/rA:38O1OCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s6;s10;s10;s11;s12;s13;s2s15s16;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000296950 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:14,18,9,8,12,13,15,16,7,11,10,4,3,17,6,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,17.1/rA:38O1OCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s6;s10;s10;s11;s12;s13;s2s15s16;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11382.inp" -scrdir="/scratch/" chk=000296950-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 000296950 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 16 16 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 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 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 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 (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| 0.000131 0.000031 0.053750 0.015708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.734408e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.2639326727 220 512 220 66 66 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 38 38 38 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 0 224.1699999999999 AuxInfo=1/0/N:14,18,9,8,12,13,15,16,7,11,10,4,3,17,6,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,17.1/rA:38O1OCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s6;s10;s10;s11;s12;s13;s2s15s16;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.832392 0.000000 3.886104 6.654929 0.000000 3.299814 7.831701 2.279447 0.000000 2.917931 5.789127 1.565134 2.469436 0.000000 2.447736 6.667557 2.455466 1.582156 1.577012 0.000000 3.409707 8.038131 1.554891 1.554200 2.397546 2.435410 0.000000 5.014595 6.682866 1.560012 2.449829 2.564461 2.960315 2.420167 0.000000 4.722323 7.529667 2.455285 1.557271 3.026856 2.529828 2.413676 1.573195 0.000000 3.997822 4.265258 2.640749 3.733169 1.525825 2.623907 3.836895 3.152749 3.855729 0.000000 1.262448 7.469810 3.631237 2.549892 2.606523 1.529938 3.212110 4.416296 3.868885 3.618923 0.000000 5.247740 3.689331 3.054273 4.706614 2.573554 3.889791 4.532112 3.374471 4.511654 1.423294 4.978929 0.000000 4.211380 3.765299 3.922310 4.459547 2.564468 3.054712 4.899073 4.288887 4.656141 1.416527 3.713461 2.423188 0.000000 2.432765 8.200374 4.961858 3.397239 3.960911 2.598475 4.433503 5.456429 4.566177 4.744939 1.525099 6.154561 4.489606 0.000000 6.360643 2.386866 4.449255 5.986326 3.871705 5.052490 5.926361 4.583521 5.678587 2.471167 6.067366 1.406475 2.808934 7.105137 0.000000 5.536314 2.501429 5.099299 5.801526 3.875423 4.445033 6.223303 5.308202 5.804137 2.477947 5.078935 2.819878 1.414176 5.716609 2.447976 0.000000 6.487888 1.406115 5.311025 6.455287 4.386859 5.282251 6.656798 5.428483 6.243673 2.862503 6.114255 2.444844 2.442430 6.924330 1.416406 1.415478 0.000000 8.348594 1.463460 7.710789 8.604958 6.661445 7.315177 8.985159 7.738397 8.383286 5.166302 7.941518 4.895202 4.304654 8.450180 3.724770 2.891606 2.451657 0.000000 4.492375 6.700484 1.102650 3.328357 2.245419 3.451998 2.258559 2.246740 3.441996 3.027694 4.479645 3.013216 4.418387 5.899948 4.368304 5.451270 5.429382 7.876669 0.000000 3.473199 8.774876 3.334878 1.103487 3.451129 2.266367 2.272443 3.446629 2.244913 4.719465 2.691971 5.774824 5.279028 3.128871 7.029001 6.632753 7.404155 9.454269 4.335781 0.000000 2.340332 6.181685 2.165967 3.071160 1.111486 2.162295 2.665758 3.503952 3.951071 2.144411 2.538358 3.092393 2.999549 4.027074 4.327360 4.269855 4.808831 7.016054 2.502962 3.898638 0.000000 3.277301 6.271758 3.161772 2.202187 2.243615 1.106626 3.357830 3.205694 2.613182 2.701243 2.157399 3.968572 2.755430 2.662227 4.928440 4.016251 4.952192 6.794700 4.177852 2.748745 3.012752 0.000000 4.397344 8.866990 2.235051 2.225043 3.418631 3.445882 1.104794 2.692341 2.672873 4.772055 4.217592 5.284271 5.902937 5.318978 6.672039 7.185527 7.515395 9.881572 2.674396 2.683872 3.705862 4.267851 0.000000 2.768087 8.382097 2.233338 2.235437 2.640163 2.712695 1.103556 3.432238 3.428320 4.148579 2.965687 4.934031 5.121915 4.275958 6.320572 6.478600 6.990551 9.280092 2.677118 2.690160 2.436177 3.786038 1.803683 0.000000 5.891919 7.377937 2.205994 3.210921 3.523431 3.987166 2.873613 1.105224 2.225573 4.102069 5.382420 4.052885 5.310807 6.435146 5.202036 6.249499 6.200901 8.524849 2.496838 4.085958 4.342263 4.283113 2.722879 3.903262 0.000000 5.478151 5.755226 2.222309 3.219362 2.750773 3.294993 3.384317 1.103197 2.239038 2.757316 4.809667 2.751163 3.787231 5.782344 3.761900 4.590072 4.576790 6.822306 2.749388 4.228188 3.785861 3.250916 3.778431 4.307891 1.781928 0.000000 5.087613 7.197592 3.246942 2.223969 3.418337 2.714121 3.389235 2.243465 1.104974 3.915186 4.045938 4.634285 4.425753 4.465753 5.617771 5.454006 5.978992 7.921573 4.253109 2.728639 4.432380 2.323808 3.761965 4.318108 2.979385 2.418278 0.000000 5.497471 8.529459 3.195649 2.199251 4.030202 3.502219 2.841838 2.226955 1.105737 4.924581 4.690039 5.475061 5.760348 5.276177 6.640153 6.888203 7.274007 9.410064 4.048849 2.505561 4.873525 3.624569 2.667180 3.873093 2.373810 2.993211 1.783844 0.000000 5.550832 4.543644 2.694857 4.710599 2.785985 4.218723 4.237079 3.047128 4.434245 2.184085 5.375259 1.095245 3.422855 6.666302 2.157117 3.914943 3.428393 5.847788 2.332056 5.811294 3.254375 4.479243 4.817890 4.688312 3.471854 2.589995 4.769717 5.263968 0.000000 3.636789 4.654546 4.258052 4.262888 2.772131 2.725875 4.916646 4.678754 4.701203 2.177936 3.031298 3.424482 1.096690 3.564275 3.905357 2.160914 3.426203 4.946456 4.914648 4.898783 3.092189 2.342462 5.970088 5.036298 5.763296 4.347410 4.409442 5.790703 4.341550 0.000000 3.077897 7.609357 5.398838 4.044913 4.201769 2.960431 5.151039 5.786181 4.980567 4.632411 2.163016 6.045434 4.058057 1.108054 6.810758 5.117322 6.422562 7.702055 6.330157 3.942973 4.351140 2.667127 6.095844 5.082678 6.833953 5.908062 4.670283 5.792295 6.714761 3.021806 0.000000 3.227977 8.689921 5.068454 3.130119 4.325072 2.782190 4.401313 5.297476 4.144847 5.176617 2.183339 6.535607 5.028987 1.105555 7.525658 6.256523 7.410700 8.976714 6.093794 2.608887 4.595802 2.697665 5.134731 4.436308 6.208871 5.684229 3.969477 4.695316 6.976772 4.182861 1.776806 0.000000 2.574772 9.035553 5.746775 4.208990 4.766460 3.524717 5.063059 6.388690 5.508859 5.615115 2.171390 7.022669 5.344446 1.101073 7.978630 6.542079 7.776347 9.230043 6.613006 3.802504 4.619642 3.735083 5.904919 4.700176 7.327684 6.784806 5.496112 6.142949 7.511162 4.385721 1.796076 1.808055 0.000000 7.327340 2.563749 5.092841 6.817676 4.758004 6.017661 6.626876 5.142918 6.386890 3.467574 7.081788 2.186328 3.903308 8.163898 1.094499 3.431064 2.165150 4.023588 4.831449 7.889595 5.185551 5.927947 7.265321 7.053797 5.574132 4.296935 6.373444 7.266926 2.501334 4.999605 7.896323 8.556841 9.038167 0.000000 5.989299 2.794916 6.052423 6.496413 4.735959 5.065277 7.061883 6.236223 6.557897 3.457857 5.497650 3.914002 2.172470 5.887799 3.448730 1.094347 2.192234 2.592009 6.473297 7.221914 5.071270 4.517553 8.056472 7.270282 7.214527 5.527602 6.092594 7.639096 5.009131 2.471062 5.118938 6.462059 6.649920 4.344710 0.000000 8.313181 2.133826 7.731829 8.368861 6.666057 7.104354 8.931116 7.605042 8.077747 5.218091 7.755693 5.128334 4.229852 8.100712 4.097385 2.876847 2.777016 1.107962 8.039840 9.150997 7.139074 6.439377 9.821983 9.294683 8.430250 6.669614 7.488963 9.081726 6.124523 4.740173 7.286222 8.537268 8.921517 4.526220 2.383800 0.000000 9.417348 2.048162 8.633464 9.623690 7.660442 8.371802 9.961367 8.614171 9.329441 6.147324 9.029917 5.720189 5.371280 9.549253 4.434848 3.964635 3.329822 1.100018 8.729452 10.495145 8.012339 7.852449 10.825540 10.275598 9.334276 7.656562 8.864334 10.330760 6.591747 6.043333 8.794553 10.065194 10.328205 4.493409 3.685867 1.804574 0.000000 7.992606 2.133895 7.835222 8.674285 6.642394 7.274111 9.026353 8.058282 8.650611 5.216838 7.698069 5.122464 4.231248 8.182296 4.091052 2.879517 2.775571 1.107852 8.001180 9.483034 6.839785 6.826698 9.987419 9.193679 8.909589 7.237195 8.238356 9.718723 6.114773 4.737133 7.412090 8.821842 8.861435 4.516971 2.387785 1.809174 1.804521 0.000000 C16H20O2 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 0 224.1699999999999 AuxInfo=1/0/N:14,18,9,8,12,13,15,16,7,11,10,4,3,17,6,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,17.1/rA:38O1OCCCCCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s5;s1s6;s10;s10;s11;s12;s13;s2s15s16;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7384713 0.2383557 0.2022392 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= 11026 NPrTT= 55716 LenC2= 9993 LenP2D= 32683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.42D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 216 216 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -770.766692759295 -770.800080823034 -0.033388063739 -771.013133909520 -0.213053086486 -771.021857928982 -0.008724019462 -771.103300160374 -0.081442231392 -771.105325470582 -0.002025310208 -771.105735279128 -0.000409808546 -771.105831309756 -0.000096030628 -771.105834298701 -0.000002988944 -771.106133181828 -0.000298883127 -771.106133281899 -0.000000100071 -771.106133476428 -0.000000194529 -771.106133647093 -0.000000170665 -771.106133678574 -0.000000031481 -771.106133681022 -0.000000002448 -771.106133681069 -0.000000000046 -771.106133681093 -0.000000000025 -771.106133681 17 7.671524067087e+02 -4.421590829938e+03 1.570068356876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908175. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.16D+02 1.12D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 9.48D+01 2.47D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 4.64D-01 6.29D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 2.30D-04 1.88D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.38D-08 1.05D-05. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.37D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.13D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 5.93D-15 Solved reduced A of dimension 527 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.254 -2.450 169.679 -5.479 10.213 127.105 351.192 5.047 305.884 -19.449 28.359 239.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3056.400S 2018-04-22T02:07:54.000+02:00 -18.78839 -18.75458 -9.98737 -9.95880 -9.94898 -9.91190 -9.90882 -9.90511 -9.90356 -9.90242 -9.90180 -9.90091 -9.89986 -9.89880 -9.89821 -9.89317 -9.88781 -9.88669 -0.96349 -0.94915 -0.79863 -0.77003 -0.70184 -0.69364 -0.67535 -0.66127 -0.64958 -0.63485 -0.61351 -0.56248 -0.54887 -0.52143 -0.50429 -0.48471 -0.47889 -0.46604 -0.44262 -0.43783 -0.42461 -0.41541 -0.40987 -0.40204 -0.39053 -0.38476 -0.37851 -0.37243 -0.36756 -0.36266 -0.35692 -0.33834 -0.32807 -0.32218 -0.31822 -0.31061 -0.30451 -0.29683 -0.29186 -0.28778 -0.27974 -0.27588 -0.27315 -0.26498 -0.25452 -0.22288 -0.19977 -0.18367 -0.06443 -0.03503 -0.02005 0.04592 0.07035 0.07851 0.08616 0.09271 0.09682 0.10227 0.10743 0.11307 0.11811 0.12290 0.12818 0.13175 0.14242 0.14713 0.15367 0.15961 0.16565 0.16942 0.17053 0.17083 0.17584 0.17790 0.18878 0.19334 0.19455 0.20163 0.20905 0.21485 0.21689 0.22651 0.23286 0.23398 0.25544 0.25931 0.26340 0.26772 0.26879 0.28019 0.28772 0.29516 0.29985 0.30168 0.30451 0.30865 0.31644 0.32951 0.33640 0.34684 0.35057 0.35672 0.36389 0.37338 0.38407 0.39494 0.40833 0.41426 0.41739 0.42111 0.42285 0.43335 0.43556 0.44049 0.44293 0.45989 0.46164 0.46345 0.47506 0.47936 0.48731 0.50028 0.51957 0.52232 0.52801 0.54002 0.54309 0.55133 0.57371 0.58447 0.59325 0.61485 0.63226 0.63748 0.66827 0.67877 0.70417 0.73447 0.75286 0.77736 0.78779 0.79739 0.80526 0.81722 0.83925 0.86919 0.87754 0.89058 0.92036 0.92286 0.94210 0.96252 0.97417 0.99660 1.00605 1.03260 1.04583 1.05018 1.06088 1.06879 1.08035 1.09038 1.09090 1.10190 1.11070 1.13305 1.14045 1.15961 1.18518 1.19017 1.21061 1.22676 1.25610 1.26280 1.27048 1.31655 1.35815 1.39077 1.42244 1.47117 1.50562 1.58704 1.69979 1.79482 22.33025 22.43783 22.51395 22.53745 22.55889 22.58545 22.61127 22.62398 22.63627 22.64556 22.67847 22.68372 22.68819 22.73009 22.74933 22.79932 41.54951 41.56257 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 O O 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 -0.212540 -0.266748 -0.175554 -0.196903 -0.244474 -0.199677 -0.543105 -0.454985 -0.483965 0.417567 0.174597 -0.395371 -0.398566 -0.786831 -0.379098 -0.379625 0.318591 -0.537657 0.236739 0.241816 0.287981 0.231419 0.229423 0.261759 0.219261 0.234105 0.210834 0.228806 0.242383 0.221732 0.236379 0.239389 0.255503 0.247796 0.236502 0.218181 0.244117 0.220221 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 O O C C C C C C C C C C C C C C C C -0.212540 -0.266748 0.061184 0.044913 0.043507 0.031742 -0.051923 -0.001620 -0.044326 0.417567 0.174597 -0.152987 -0.176834 -0.055560 -0.131303 -0.143122 0.318591 0.144863 0.00000 -1.17483440e-01 2.57751607e-01 1.29634196e+00 2.21254455e+02 -2.44989309e+00 1.69679253e+02 -5.47887368e+00 1.02125707e+01 1.27105243e+02 -16.0394 -7.1745 0.0007 0.0007 0.0008 4.2901 31.9751 51.1322 54.1745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5453 51.0962 54.1255 68.5975 100.4766 113.5079 116.0046 155.6321 165.2074 211.0333 229.0287 253.8901 270.5048 313.9477 328.6592 340.1511 414.0495 417.0812 452.9305 460.2917 505.5290 531.5567 563.8290 574.6594 597.1344 633.2375 711.4503 731.7507 756.0284 762.1017 801.9353 805.7124 819.7277 833.4974 856.6336 874.7401 890.6533 915.6360 934.5918 937.6451 940.3052 961.5996 964.6407 970.6313 977.3961 989.8734 1005.2962 1005.4282 1037.9949 1045.9094 1070.7123 1112.0479 1112.2945 1116.6801 1133.6442 1147.3203 1157.0757 1170.0472 1180.2393 1182.0385 1197.3427 1223.5172 1229.5058 1232.2454 1241.8334 1269.3761 1277.4268 1290.1759 1294.0736 1299.6910 1308.9290 1324.0884 1337.5999 1364.9076 1366.4811 1415.2722 1436.0294 1442.4525 1454.6823 1464.9195 1465.8216 1467.3112 1473.4462 1486.5412 1502.6951 1578.8553 1620.8984 1624.3148 2948.5086 2955.2972 2977.1703 2995.0621 3002.5837 3011.0999 3011.8811 3041.1753 3046.7301 3052.6682 3060.7164 3061.9378 3077.5638 3085.2359 3119.5980 3121.5875 3123.3801 3137.6027 3156.6221 3165.0738 3.7741 4.2159 3.5339 4.6902 3.4087 3.1121 1.0684 4.2306 3.8589 2.7171 1.3729 2.7190 3.0269 3.5184 4.1487 3.2126 2.9415 2.8849 2.2188 3.7663 3.1209 3.3239 3.2381 4.1117 3.2023 6.9542 3.5233 3.3638 5.0460 4.8299 1.6413 1.6665 1.6792 1.9627 2.7516 2.2957 2.5599 3.2933 2.0094 1.7574 2.1656 1.7155 1.5569 1.5809 1.9658 8.5198 1.8481 2.4892 2.2993 1.6468 1.7512 1.2683 1.2608 1.2588 1.4062 1.3867 1.3370 1.9049 1.4234 1.3959 1.2683 1.7984 1.8911 2.7171 1.3195 1.3350 1.6045 1.4732 1.5747 1.5410 1.3535 1.4696 1.7259 5.3114 1.2571 3.7081 1.1679 1.0720 1.0544 1.0919 1.0508 1.0796 1.0723 1.0969 2.4470 7.1911 7.5987 6.3796 1.0815 1.0332 1.0381 1.0597 1.0844 1.0600 1.0630 1.1037 1.0887 1.1017 1.0928 1.0928 1.1037 1.1062 1.1004 1.0936 1.0932 1.0876 1.0941 1.0961 0.0022 0.0065 0.0061 0.0130 0.0203 0.0236 0.0085 0.0604 0.0621 0.0713 0.0424 0.1033 0.1305 0.2043 0.2640 0.2190 0.2971 0.2957 0.2682 0.4701 0.4699 0.5533 0.6065 0.8000 0.6728 1.6430 1.0507 1.0612 1.6993 1.6528 0.6219 0.6374 0.6648 0.8034 1.1897 1.0350 1.1964 1.6268 1.0341 0.9103 1.1282 0.9346 0.8536 0.8776 1.1064 4.9186 1.1004 1.4825 1.4596 1.0614 1.1828 0.9241 0.9190 0.9249 1.0647 1.0755 1.0546 1.5365 1.1682 1.1491 1.0713 1.5862 1.6844 2.4308 1.1989 1.2674 1.5427 1.4448 1.5537 1.5337 1.3663 1.5180 1.8193 5.8300 1.3831 4.3761 1.4190 1.3142 1.3146 1.3805 1.3302 1.3695 1.3716 1.4281 3.2556 10.5617 11.7626 9.9171 5.5395 5.3168 5.4213 5.6008 5.7601 5.6627 5.6815 6.0144 5.9543 6.0491 6.0317 6.0363 6.1589 6.2040 6.3095 6.2783 6.2832 6.3083 6.4230 6.4694 1.2138 4.1394 0.3452 3.5873 2.0092 3.0596 0.1780 0.1645 4.5402 5.3850 0.1465 1.2116 0.2637 0.9816 4.0507 1.7727 0.0333 0.8144 0.6716 0.3301 6.6599 18.3913 14.4153 4.0228 4.8693 0.8536 2.1302 2.3287 10.3674 0.4396 30.2167 7.9986 2.0127 28.1738 5.4097 5.5015 7.8212 0.8512 1.1728 0.9083 1.2340 12.0983 6.8646 0.0634 6.2019 40.3657 1.4463 16.5453 2.1804 7.5170 2.9330 7.6960 1.1753 2.0059 1.0069 19.6122 1.1243 62.6844 41.4781 38.9475 7.8987 22.3380 25.6532 130.9405 25.5465 0.8019 0.3682 12.8722 15.9019 6.8327 2.8255 2.5779 32.1792 13.6911 65.6650 2.9169 10.5317 20.0723 17.0706 17.1837 14.4500 2.2407 58.7907 8.2367 139.9239 5.9648 89.1293 39.7597 8.0999 69.8473 2.4953 28.4088 20.3920 29.8011 54.3589 51.3484 75.2897 11.6960 13.7368 20.7298 47.6856 37.4273 18.5323 47.7436 1.2272 13.8773 17.8287 5.9540 8 8 6 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