Gaussian 09 GINC-KIMIK2064 CBGUSER 000226160 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:12,10,11,19,17,18,8,9,15,16,5,6,13,7,14,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,15.3,18.1/rA:41OOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8;s9;s10s11;s7;s2s3s7;s13;s13;s15;s16;s17s18;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9496.inp" -scrdir="/scratch/" chk=000226160.chk nprocshared=4 mem=3GB #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 000226160 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 16 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 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 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 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 (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 1 1 2 2 3 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 13 13 15 15 16 16 17 17 18 18 19 4 35 14 40 14 5 6 7 8 20 21 9 22 23 13 14 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 15 16 17 36 18 37 19 38 19 39 41 1.4488 0.9735 1.3895 0.9916 1.2029 1.5404 1.5404 1.5656 1.5342 1.111 1.1108 1.5301 1.1098 1.1116 1.5112 1.5148 1.129 1.5361 1.1089 1.1083 1.5341 1.1097 1.1116 1.5354 1.1077 1.1092 1.5366 1.108 1.109 1.1071 1.1083 1.4023 1.4032 1.3982 1.0877 1.396 1.0964 1.3981 1.0884 1.3993 1.0889 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 14 1 1 1 5 5 6 4 4 4 8 8 20 4 4 4 9 9 22 4 4 4 13 13 14 5 5 5 10 10 25 6 6 6 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 7 7 15 2 2 3 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 35 40 5 6 7 6 7 7 8 20 21 20 21 21 9 22 23 22 23 23 13 14 24 14 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 15 16 16 3 7 7 17 36 36 18 37 37 19 38 38 19 39 39 18 41 41 111.5511 112.6243 109.0432 105.6815 104.1254 115.2676 110.2276 111.7605 115.0231 109.0787 108.1751 109.5136 109.6471 104.9126 115.9663 108.587 108.1441 109.588 108.8714 105.1312 112.9267 111.4572 105.9544 109.6166 109.5061 107.1472 113.5534 108.821 110.7135 108.508 109.391 105.5157 115.2377 108.093 109.3254 109.1469 109.4754 105.0668 114.539 109.6813 108.5852 109.6821 108.5893 105.3486 113.9915 108.4676 109.6192 109.2803 109.8377 105.2696 113.7969 109.7375 108.4716 110.1919 109.0701 105.1992 119.7003 120.392 119.9074 118.6944 108.1557 133.1072 119.8327 120.5271 119.6396 119.9767 119.031 120.9911 120.2279 119.7886 119.9832 120.139 119.8019 120.0585 119.9159 120.0551 120.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 35 35 35 40 40 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 14 14 24 24 4 4 13 13 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 7 7 16 16 7 7 15 15 13 13 36 36 13 13 37 37 15 15 38 38 16 16 39 39 1 1 1 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 6 7 3 7 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 13 14 24 13 14 24 13 14 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 15 16 15 16 15 16 2 3 2 3 2 3 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 17 36 17 36 18 37 18 37 19 38 19 38 19 39 19 39 18 41 18 41 17 41 17 41 43.4919 -80.9743 161.1397 1.5075 179.4368 -79.2753 157.2543 43.6667 39.3522 -84.1183 162.2941 167.0008 43.5304 -70.0572 -170.3939 65.7444 -47.8342 69.1246 -54.7371 -168.3157 -57.7508 178.3875 64.809 -69.6259 54.2856 170.5069 47.201 171.1125 -72.6662 176.7613 -59.3272 56.8941 -105.8571 133.1839 17.6511 17.382 -103.577 140.8902 131.9911 11.0321 -104.5007 -60.9518 176.6727 62.8209 62.3886 -59.987 -173.8387 176.8725 54.497 -59.3548 -114.716 65.1109 120.366 -59.807 3.0881 -177.0849 91.4246 -91.0637 -142.812 34.6997 -24.0653 153.4465 72.1057 -51.7094 -166.3453 -166.7596 69.4253 -45.2106 -52.1217 -175.9368 69.4273 -51.8652 -173.8483 71.7067 69.9441 -52.039 -166.484 -175.5588 62.4581 -51.9868 -67.63 56.3571 170.7833 56.1847 -179.8282 -65.402 170.8233 -65.1896 49.2366 105.9803 -17.7607 -132.766 -132.4854 103.7735 -11.2317 -17.4733 -141.2143 103.7804 179.6526 -0.6167 -0.1752 179.5554 -179.7299 0.6728 0.0967 -179.5006 0.0962 179.8896 -179.6368 0.1565 0.0614 -179.6655 179.6507 -0.0762 0.0616 179.8264 -179.7313 0.0334 -0.1406 -179.9055 179.5855 -0.1793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11594 LenP2D= 37859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.41D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00309 0.00382 0.00456 0.00545 0.00629 0.00690 0.00797 0.00937 0.01585 0.01831 0.01840 0.02071 0.02086 0.02095 0.02105 0.02105 0.02113 0.02117 0.02123 0.02138 0.03079 0.03183 0.03427 0.03635 0.04063 0.04085 0.04320 0.04489 0.04549 0.04656 0.04690 0.04818 0.05066 0.05308 0.05502 0.06355 0.06726 0.06816 0.07094 0.07400 0.08345 0.08581 0.08774 0.08855 0.08900 0.08972 0.09215 0.09282 0.09582 0.12522 0.12654 0.12797 0.12988 0.14529 0.15054 0.15675 0.15994 0.16000 0.16000 0.16001 0.16008 0.16251 0.16911 0.18355 0.19899 0.20879 0.21837 0.22003 0.22106 0.23533 0.23645 0.24538 0.25525 0.26396 0.27098 0.27496 0.27953 0.28854 0.28942 0.29089 0.29442 0.30238 0.30709 0.30852 0.31687 0.32291 0.32482 0.32519 0.32618 0.32628 0.32665 0.32713 0.32723 0.32773 0.32807 0.32833 0.32963 0.33022 0.33518 0.33838 0.34502 0.34948 0.35012 0.35061 0.35153 0.38284 0.41652 0.41834 0.45369 0.45829 0.45941 0.46701 0.47654 0.49144 0.52224 0.93496 RFO step: Lambda=-1.74736248D-07. 1 2 0.00111311 0.00000064 0.00000044 0.00000013 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.81824 1.87330 2.67142 1.88290 2.35276 2.93978 2.93456 2.98835 2.94218 2.08971 2.08796 2.92487 2.09517 2.08907 2.88959 2.89441 2.08680 2.93248 2.09327 2.10048 2.93417 2.09639 2.09173 2.93278 2.09823 2.09685 2.94153 2.09414 2.09328 2.09689 2.09436 2.67844 2.68248 2.67181 2.07469 2.66837 2.06413 2.67052 2.07112 2.67438 2.07130 2.07131 1.88526 1.89320 1.89808 1.86213 1.82591 1.99865 1.91095 1.95846 2.03092 1.91414 1.84969 1.90458 1.91181 1.84310 2.08443 1.87155 1.86735 1.89872 1.88478 1.84294 1.99787 1.94029 1.83963 1.93121 1.89139 1.85490 2.01930 1.88532 1.94035 1.86673 1.90533 1.83630 2.05468 1.85069 1.91241 1.87772 1.91522 1.83984 2.06255 1.88525 1.88196 1.88870 1.88334 1.85143 2.01096 1.86587 1.93202 1.90456 1.90406 1.83798 2.02030 1.91569 1.86349 1.91450 1.89737 1.84358 2.08057 2.12667 2.07594 2.11132 1.92686 2.24455 2.10982 2.08609 2.08727 2.09742 2.07653 2.10923 2.09238 2.09301 2.09778 2.10454 2.08674 2.09190 2.08623 2.09750 2.09944 0.95637 -1.20791 2.99690 0.02367 3.13584 -1.33049 2.78087 0.79913 0.75033 -1.42150 2.87995 2.96727 0.79545 -1.18629 -3.04281 1.07261 -0.89779 1.13950 -1.02827 -2.99868 -1.05282 3.06259 1.09219 -1.26267 0.94136 2.94392 0.76898 2.97301 -1.30761 3.00842 -1.07074 0.93182 -1.79420 2.39818 0.39182 0.38251 -1.70830 2.56853 2.39239 0.30158 -1.70478 -1.10750 3.07412 1.09646 1.04708 -1.05448 -3.03214 3.03924 0.93768 -1.03998 -1.98667 1.15704 2.08778 -1.05169 0.06054 -3.07894 1.58171 -1.59216 -2.46111 0.64820 -0.41133 2.69799 1.18280 -0.96688 -2.96072 -2.99946 1.13404 -0.85980 -1.02108 3.11243 1.11859 -0.81068 -2.93023 1.35991 1.27673 -0.84281 -2.83586 -3.01328 1.15036 -0.84268 -1.14320 1.03516 3.02539 1.00474 -3.10007 -1.10984 3.00101 -1.10381 0.88642 1.73505 -0.44393 -2.45185 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0.00012 -0.00021 -0.00009 -0.00003 0.00004 -0.00031 0.00000 0.00003 0.00015 0.00006 0.00011 -0.00015 -0.00002 0.00011 0.00007 -0.00001 0.00000 -0.00006 -0.00019 0.00020 -0.00001 0.00005 0.00003 0.00007 -0.00002 -0.00005 -0.00037 0.00025 0.00013 0.00004 -0.00004 0.00000 0.00001 0.00006 -0.00007 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00208 0.00206 0.00188 -0.00034 0.00002 -0.00063 -0.00062 -0.00058 -0.00062 -0.00061 -0.00057 -0.00052 -0.00050 -0.00046 0.00009 0.00011 0.00002 0.00014 0.00016 0.00007 0.00018 0.00020 0.00012 -0.00003 0.00060 0.00010 -0.00019 0.00045 -0.00006 -0.00014 0.00049 -0.00001 -0.00026 -0.00025 -0.00026 -0.00020 -0.00020 -0.00021 -0.00018 -0.00018 -0.00019 0.00095 0.00086 0.00085 0.00080 0.00072 0.00070 0.00081 0.00072 0.00071 -0.00113 -0.00181 -0.00163 -0.00231 -0.00138 -0.00207 -0.00094 -0.00056 -0.00039 -0.00001 -0.00047 -0.00009 0.00032 0.00034 0.00020 0.00024 0.00026 0.00011 0.00030 0.00032 0.00018 -0.00105 -0.00103 -0.00107 -0.00085 -0.00083 -0.00087 -0.00086 -0.00084 -0.00089 0.00012 -0.00010 -0.00005 0.00002 -0.00020 -0.00015 0.00026 0.00004 0.00009 0.00034 0.00065 0.00059 0.00026 0.00058 0.00052 0.00030 0.00062 0.00056 -0.00019 -0.00037 0.00048 0.00030 0.00028 0.00027 -0.00040 -0.00042 -0.00022 -0.00019 -0.00004 -0.00001 0.00007 0.00002 0.00008 0.00004 -0.00012 0.00014 -0.00015 0.00011 0.00019 -0.00007 0.00024 -0.00002 2.81845 1.87334 2.67144 1.88301 2.35300 2.93976 2.93449 2.98830 2.94222 2.08971 2.08797 2.92484 2.09523 2.08907 2.88949 2.89438 2.08686 2.93261 2.09328 2.10041 2.93413 2.09638 2.09174 2.93280 2.09818 2.09679 2.94162 2.09415 2.09325 2.09685 2.09433 2.67842 2.68250 2.67180 2.07467 2.66836 2.06411 2.67049 2.07111 2.67435 2.07129 2.07129 1.88525 1.89285 1.89800 1.86216 1.82592 1.99869 1.91080 1.95860 2.03109 1.91416 1.84951 1.90446 1.91188 1.84314 2.08431 1.87142 1.86762 1.89885 1.88462 1.84296 1.99807 1.94035 1.83936 1.93152 1.89134 1.85457 2.01925 1.88525 1.94039 1.86679 1.90533 1.83632 2.05484 1.85081 1.91219 1.87763 1.91519 1.83988 2.06224 1.88525 1.88199 1.88885 1.88340 1.85154 2.01081 1.86584 1.93214 1.90463 1.90405 1.83799 2.02024 1.91549 1.86369 1.91450 1.89742 1.84361 2.08064 2.12665 2.07589 2.11095 1.92711 2.24469 2.10986 2.08605 2.08727 2.09743 2.07659 2.10916 2.09237 2.09300 2.09780 2.10455 2.08674 2.09188 2.08622 2.09752 2.09942 0.95845 -1.20585 2.99878 0.02333 3.13586 -1.33113 2.78025 0.79855 0.74970 -1.42210 2.87938 2.96675 0.79494 -1.18675 -3.04272 1.07272 -0.89777 1.13963 -1.02812 -2.99860 -1.05264 3.06279 1.09231 -1.26270 0.94196 2.94402 0.76880 2.97345 -1.30767 3.00828 -1.07025 0.93181 -1.79446 2.39793 0.39156 0.38230 -1.70849 2.56832 2.39220 0.30140 -1.70497 -1.10655 3.07499 1.09731 1.04789 -1.05376 -3.03143 3.04004 0.93840 -1.03927 -1.98780 1.15523 2.08616 -1.05400 0.05916 -3.08100 1.58077 -1.59271 -2.46151 0.64820 -0.41180 2.69790 1.18312 -0.96654 -2.96052 -2.99922 1.13430 -0.85968 -1.02077 3.11275 1.11876 -0.81173 -2.93126 1.35883 1.27589 -0.84364 -2.83673 -3.01414 1.14952 -0.84357 -1.14309 1.03506 3.02534 1.00477 -3.10027 -1.10999 3.00127 -1.10377 0.88651 1.73539 -0.44327 -2.45126 -2.44940 1.65512 -0.35287 -0.44981 -2.62847 1.64672 3.13423 -0.01248 -0.00876 3.12773 -3.13406 0.01147 0.00897 -3.12870 0.00252 3.13973 -3.13396 0.00324 -0.00301 -3.13973 3.13457 -0.00215 0.00357 3.13900 -3.13362 0.00181 -0.00332 -3.13875 3.13338 -0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000019 0.005454 0.001113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.185930e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 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 13 13 15 15 16 16 17 17 18 18 19 4 35 14 40 14 5 6 7 8 20 21 9 22 23 13 14 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 15 16 17 36 18 37 19 38 19 39 41 1.4913 0.9913 1.4137 0.9964 1.245 1.5557 1.5529 1.5814 1.5569 1.1058 1.1049 1.5478 1.1087 1.1055 1.5291 1.5317 1.1043 1.5518 1.1077 1.1115 1.5527 1.1094 1.1069 1.552 1.1103 1.1096 1.5566 1.1082 1.1077 1.1096 1.1083 1.4174 1.4195 1.4139 1.0979 1.412 1.0923 1.4132 1.096 1.4152 1.0961 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 14 1 1 1 5 5 6 4 4 4 8 8 20 4 4 4 9 9 22 4 4 4 13 13 14 5 5 5 10 10 25 6 6 6 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 7 7 15 2 2 3 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 35 40 5 6 7 6 7 7 8 20 21 20 21 21 9 22 23 22 23 23 13 14 24 14 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 15 16 16 3 7 7 17 36 36 18 37 37 19 38 38 19 39 39 18 41 41 108.0173 108.4721 108.7519 106.6922 104.617 114.514 109.4891 112.2114 116.3633 109.6723 105.9796 109.1241 109.5388 105.6017 119.4288 107.2318 106.9915 108.7886 107.9902 105.5929 114.4697 111.1702 105.4031 110.6503 108.3686 106.2779 115.6971 108.0211 111.1736 106.9558 109.1676 105.2121 117.7247 106.0366 109.5727 107.5852 109.734 105.4152 118.1753 108.0167 107.8285 108.2147 107.9074 106.079 115.2194 106.9063 110.6967 109.123 109.0944 105.3087 115.7546 109.7609 106.77 109.6929 108.7113 105.6292 119.208 121.8492 118.9427 120.9699 110.4011 128.6035 120.8836 119.5242 119.5916 120.1734 118.9763 120.8499 119.8846 119.9209 120.1941 120.5811 119.5615 119.8569 119.5322 120.1779 120.2889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 35 35 35 40 40 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 14 14 24 24 4 4 13 13 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 7 7 16 16 7 7 15 15 13 13 36 36 13 13 37 37 15 15 38 38 16 16 39 1 1 1 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 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53.7251 -59.5866 -113.828 66.2935 119.6213 -60.2573 3.4686 -176.41 90.6255 -91.2239 -141.0113 37.1393 -23.5674 154.5832 67.7697 -55.3981 -169.6367 -171.8565 64.9757 -49.2629 -58.5033 178.3289 64.0903 -46.4488 -167.8899 77.9169 73.1515 -48.2896 -162.4828 -172.6481 65.9109 -48.2823 -65.5008 59.3104 173.3421 57.5676 -177.6212 -63.5894 171.9454 -63.2434 50.7883 99.4111 -25.4351 -140.4808 -140.3554 94.7983 -20.2473 -25.7896 -150.6358 94.3185 179.5886 -0.6936 -0.5293 179.1885 -179.5844 0.6416 0.5368 -179.2372 0.1568 179.904 -179.5608 0.1864 -0.1768 -179.8949 179.593 -0.1252 0.2114 179.8438 -179.535 0.0973 -0.2015 -179.8334 179.5158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:12,10,11,19,17,18,8,9,15,16,5,6,13,7,14,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,15.3,18.1/rA:41OOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8;s9;s10s11;s7;s2s3s7;s13;s13;s15;s16;s17s18;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755502 0.000000 3.109255 2.232166 0.000000 1.448753 3.211668 3.377432 0.000000 2.434729 4.569377 4.709179 1.540373 0.000000 2.382876 3.073718 3.944197 1.540398 2.602155 0.000000 2.378460 2.353092 2.496363 1.565603 2.547842 2.571394 0.000000 3.191538 5.661540 5.927083 2.593418 1.534217 2.997111 3.940435 0.000000 3.793601 3.196130 4.754490 2.603423 3.269789 1.530060 3.108072 3.634892 0.000000 4.508090 6.224838 6.942699 3.583714 2.568468 3.557970 4.746998 1.536123 3.570747 0.000000 4.528394 4.463566 5.891772 3.185772 3.099713 2.587728 3.778099 3.199524 1.534137 2.573432 0.000000 4.778558 5.646030 6.802469 3.682543 3.238563 3.064331 4.728101 2.583833 2.575223 1.535396 1.536612 0.000000 2.972999 3.576529 2.971716 2.564769 2.917517 3.922663 1.511173 4.436318 4.497507 5.373166 4.867601 5.705397 0.000000 2.786779 1.389496 1.202864 2.545744 3.890747 3.035926 1.514802 5.134060 3.649611 5.983996 4.740992 5.748284 2.472914 0.000000 4.269284 4.392071 4.135505 3.600054 3.531032 4.867939 2.519884 5.026866 5.093540 5.697898 5.144640 6.079201 1.402261 3.556028 0.000000 2.913431 4.371217 3.012154 3.176414 3.531753 4.614223 2.529498 4.897710 5.510891 6.097307 5.973976 6.605680 1.403243 3.035606 2.428504 0.000000 5.213843 5.660929 5.056088 4.773050 4.507629 6.149677 3.805433 5.922496 6.458884 6.654027 6.415256 7.235079 2.423230 4.713993 1.398206 2.797488 0.000000 4.179691 5.643133 4.188644 4.462623 4.508508 5.950502 3.810993 5.813948 6.790889 6.998339 7.095180 7.681181 2.423921 4.334583 2.799919 1.395986 2.421601 0.000000 5.179857 6.192313 5.080563 5.126144 4.925395 6.610247 4.310836 6.273367 7.198472 7.248338 7.286953 7.960963 2.799687 5.031418 2.424490 2.422450 1.398148 1.399261 0.000000 3.358058 4.628778 5.081876 2.173910 1.111013 3.049939 2.645971 2.174146 3.201231 2.571222 2.687543 3.117704 2.943331 4.122211 3.128375 3.886969 4.159411 4.755028 4.870106 0.000000 2.542790 5.098290 4.778547 2.161949 1.110791 3.511287 2.847852 2.175699 4.313282 3.377339 4.175346 4.280109 2.645282 4.163573 3.237363 2.919858 3.928633 3.673187 4.117210 1.761644 0.000000 2.659143 4.133229 4.814554 2.166614 2.804615 1.109777 3.521628 2.607911 2.170537 3.164916 2.865014 2.750418 4.723937 4.031203 5.681933 5.255347 6.888303 6.541148 7.261065 3.431776 3.709577 0.000000 2.504647 2.595234 3.418234 2.162191 3.522885 1.111643 2.829947 3.990899 2.162664 4.643490 3.523891 4.071383 4.236786 2.696738 5.325500 4.780504 6.601380 6.170133 6.961286 4.025291 4.280605 1.763918 0.000000 3.336335 2.346737 3.279776 2.167347 2.851917 2.741603 1.128977 4.166305 2.668208 4.612070 3.168551 4.381928 2.167390 2.139539 2.588223 3.452594 3.984785 4.591002 4.803940 2.527521 3.373737 3.757680 3.145291 0.000000 3.697685 6.573153 6.567331 3.394743 2.163573 4.017978 4.664539 1.108852 4.737225 2.161164 4.234432 3.506462 4.861970 5.889442 5.386282 5.103674 6.058616 5.810396 6.252460 2.799229 2.274365 3.581757 4.944415 4.996487 0.000000 2.905305 5.574080 5.800268 2.628701 2.187434 2.664168 4.164431 1.108267 3.576640 2.172186 3.498511 2.776903 4.865421 5.098406 5.683300 5.193839 6.642785 6.230447 6.885137 3.022176 2.828529 1.943227 3.500146 4.516430 1.765016 0.000000 4.524869 3.668962 5.379090 3.527842 4.255860 2.151100 4.084884 4.373655 1.109734 4.165412 2.168384 2.902669 5.531107 4.357316 6.170692 6.486420 7.545952 7.804296 8.268861 4.257719 5.314457 2.480016 2.433579 3.675681 5.478478 4.117079 0.000000 4.094267 2.445268 4.298830 2.882415 3.709427 2.168526 2.782750 4.421887 1.111616 4.427580 2.174033 3.521565 4.175600 3.141653 4.661388 5.309300 6.058327 6.567257 6.885973 3.470454 4.634960 3.086623 2.485600 2.101709 5.485833 4.478679 1.763104 0.000000 5.041202 6.521920 7.253709 3.991766 2.758584 4.212509 4.880515 2.175528 4.032137 1.107735 2.797451 2.174900 5.296239 6.254661 5.346091 6.119627 6.199674 6.876487 6.912979 2.362810 3.413966 4.046211 5.323793 4.610511 2.556494 3.088926 4.750283 4.695525 0.000000 5.264720 7.237783 7.897124 4.524741 3.495792 4.416049 5.788129 2.162425 4.490469 1.109197 3.506506 2.161843 6.374576 6.987222 6.714989 6.986836 7.590996 7.832163 8.109030 3.612155 4.163078 3.807180 5.447738 5.709127 2.382908 2.553925 4.922242 5.425057 1.762908 0.000000 5.573016 4.936851 6.624111 4.210175 4.152901 3.514414 4.584266 4.240328 2.158271 3.378249 1.107997 2.170985 5.671563 5.440979 5.784223 6.873216 7.052927 7.967225 8.047166 3.592075 5.197589 3.820096 4.310218 3.787211 5.234722 4.549042 2.430334 2.504509 3.437108 4.182302 0.000000 4.399964 4.460011 5.682342 2.978472 2.601297 2.940600 3.326549 3.056502 2.173968 2.584488 1.109050 2.178948 4.155176 4.528046 4.225605 5.333592 5.437320 6.334143 6.379692 1.861548 3.552586 3.381194 3.922320 2.647459 3.973607 3.652518 3.078182 2.454898 2.430612 3.641337 1.762072 0.000000 4.623195 5.632165 6.745442 3.754070 3.618447 2.814573 4.969687 2.813117 2.595137 2.175158 2.182047 1.107130 6.083213 5.776247 6.668773 6.855846 7.862661 8.020970 8.471607 3.789804 4.657574 2.196382 3.663064 4.778985 3.747204 2.549564 2.611285 3.683922 3.091418 2.528321 2.812545 3.020858 0.000000 5.886737 6.528676 7.832753 4.769425 4.245714 4.101190 5.724391 3.511516 3.379114 2.159641 2.168485 1.108294 6.674720 6.744546 6.912405 7.633453 8.038989 8.664773 8.847517 3.979707 5.245998 3.773216 5.056121 5.255867 4.290410 3.746064 3.499693 4.241539 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2.804676 2.134332 3.676752 4.628153 1.763137 0.000000 4.572484 3.836303 5.549976 3.562803 4.287506 2.138913 4.181085 4.441699 1.109359 4.194873 2.163876 2.957408 5.629407 4.478300 6.236013 6.637391 7.624870 7.952242 8.390189 4.293575 5.330527 2.454279 2.395142 3.770436 5.548550 4.287104 0.000000 4.240394 2.719836 4.577190 2.969747 3.749254 2.183732 2.947143 4.482217 1.106894 4.448475 2.190140 3.561651 4.320727 3.363500 4.740803 5.513700 6.147114 6.756527 7.032065 3.488396 4.667389 3.089410 2.488107 2.239312 5.529866 4.645716 1.763149 0.000000 5.114508 6.713269 7.360793 4.067611 2.829721 4.235856 5.003305 2.169508 4.047054 1.110336 2.850358 2.172257 5.412177 6.384482 5.469835 6.230293 6.312324 6.977517 7.018977 2.463672 3.514937 4.066889 5.341281 4.765773 2.492344 3.088981 4.774708 4.705402 0.000000 5.270869 7.396546 7.950545 4.569061 3.547857 4.442615 5.874697 2.166491 4.517019 1.109606 3.551621 2.167674 6.456045 7.075486 6.813069 7.064911 7.688295 7.908453 8.198048 3.692154 4.230775 3.831101 5.470358 5.832353 2.383696 2.518056 4.953257 5.446234 1.773845 0.000000 5.740912 5.238669 6.919715 4.381315 4.333011 3.546282 4.863971 4.370410 2.153989 3.468813 1.108170 2.186595 5.962881 5.709367 6.072263 7.176878 7.335270 8.269003 8.345031 3.822349 5.391315 3.814266 4.300308 4.119616 5.336577 4.723947 2.373833 2.522822 3.560460 4.251163 0.000000 4.713292 4.790252 6.033699 3.265108 2.868382 3.074856 3.670009 3.241695 2.203099 2.672064 1.107719 2.185889 4.491777 4.857230 4.506838 5.696284 5.699734 6.675637 6.683835 2.139905 3.829766 3.496790 4.031028 2.991826 4.109557 3.897830 3.078570 2.468849 2.492037 3.708790 1.761611 0.000000 4.731320 5.871323 6.938155 3.884133 3.735481 2.924870 5.145135 2.928872 2.670769 2.191876 2.195067 1.109627 6.254049 5.963915 6.818872 7.060471 8.017681 8.220063 8.653389 3.906871 4.769038 2.300821 3.762984 4.964980 3.861891 2.742279 2.675514 3.749068 3.094473 2.521458 2.762434 3.057880 0.000000 5.983164 6.810098 8.037151 4.883254 4.327523 4.188795 5.903147 3.558652 3.460347 2.151615 2.181315 1.108290 6.826220 6.947575 7.045029 7.794072 8.151771 8.803440 8.969471 4.079848 5.327091 3.852503 5.138965 5.475495 4.294786 3.856294 3.616851 4.307729 2.483121 2.391912 2.304821 2.745255 1.766979 0.000000 0.991308 4.653426 4.043526 2.030110 2.595889 2.672315 3.303322 2.840344 4.160478 4.218725 4.810605 4.664289 3.916759 3.780472 5.145637 3.843042 6.079011 5.018839 6.027573 3.659367 2.708563 2.457538 2.924700 4.129446 3.294699 2.275238 4.731428 4.719747 4.919446 4.764737 5.872265 4.926375 4.399065 5.743231 0.000000 4.867127 4.353350 4.630293 3.831820 3.722141 4.814440 2.731079 5.162806 4.752678 5.616202 4.798598 5.842891 2.178975 3.826463 1.097878 3.439002 2.176554 3.913075 3.439244 3.035761 3.707986 5.691430 5.309509 2.296556 5.599160 5.906099 5.809347 4.215080 5.195784 6.674766 5.380702 3.900083 6.533096 6.570534 5.598676 0.000000 2.499308 4.385269 2.615099 3.166654 3.737914 4.530526 2.776884 4.952893 5.697545 6.319558 6.415257 6.856157 2.170341 2.974126 3.429690 1.092289 3.922446 2.183750 3.449135 4.329480 3.133796 5.042735 4.545871 3.829050 5.158165 5.025428 6.541444 5.632497 6.534384 7.117082 7.402966 6.054082 6.964741 7.923043 3.238086 4.336018 0.000000 6.388227 6.498931 6.083202 5.728210 5.304390 6.999011 4.720195 6.649696 7.150166 7.261030 7.054565 7.860759 3.452344 5.684111 2.178549 3.926178 1.095992 3.439839 2.180866 4.753697 4.799304 7.754986 7.495001 4.657882 6.702280 7.480409 8.235142 6.698850 6.674266 8.184191 7.676657 6.063157 8.610347 8.539740 7.060105 2.502701 5.018376 0.000000 4.832042 6.523980 4.730972 5.308061 5.317017 6.810874 4.748429 6.490105 7.816449 7.822187 8.246766 8.646672 3.444405 5.149974 3.911296 2.173112 3.437326 1.096086 2.179161 5.671208 4.369256 7.295896 6.978495 5.579249 6.338852 6.808174 8.773716 7.676825 7.766625 8.552850 9.215697 7.635660 8.948072 9.626137 5.381917 5.009130 2.512967 4.346969 0.000000 4.391625 0.996387 2.373314 4.098511 5.547001 3.903388 3.284780 6.657428 4.218609 7.300578 5.634151 6.745597 4.387273 1.970734 5.235331 5.030213 6.444396 6.274177 6.897705 5.698901 5.962094 4.855406 3.135574 3.371166 7.546092 6.530018 4.478146 3.565839 7.669129 8.267394 6.079120 5.754712 6.634033 7.666545 5.215940 5.198788 4.816304 7.212960 6.945419 0.000000 6.381283 7.362110 6.130184 6.297569 5.951479 7.793181 5.470348 7.213195 8.399481 8.224891 8.510001 9.069343 3.941617 6.194191 3.441690 3.448420 2.180773 2.183804 1.096090 5.844091 5.074321 8.408278 8.159982 5.894249 7.027385 7.860004 9.467453 8.101555 7.829466 9.021044 9.333176 7.645097 9.643252 9.891115 6.980866 4.345761 4.356078 2.515375 2.513719 7.924830 0.000000 0.5302919 0.2763279 0.2268669 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= 227 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11532 LenP2D= 37502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.02D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 228 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -846.998607899302 -847.046496656181 -0.047888756879 -847.338346924688 -0.291850268507 -847.180662602365 0.157684322324 -847.436314719364 -0.255652117000 -847.448055066336 -0.011740346971 -847.448577353397 -0.000522287061 -847.448630335333 -0.000052981936 -847.448632707256 -0.000002371922 -847.448932597074 -0.000299889819 -847.448933232364 -0.000000635289 -847.448933124744 0.000000107620 -847.448933679257 -0.000000554513 -847.448933712978 -0.000000033721 -847.448933715444 -0.000000002467 -847.448933715697 -0.000000000253 -847.448933715719 -0.000000000022 -847.448933715735 -0.000000000015 -847.448933716 18 8.440065762776e+02 -5.067892293052e+03 1.830733311725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15185719e+00 -6.11331912e-01 2.08273263e-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 8 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 1 1 0.016873522 0.011513459 -0.014626181 -0.020689504 0.008787716 0.020404971 0.052739965 0.015539075 -0.044599995 -0.002986990 0.004133585 0.002686766 0.008906115 -0.006031685 0.008309720 -0.003760842 0.006611962 -0.000085243 -0.003702832 -0.007414470 0.013403698 -0.000033670 -0.009289539 -0.006303814 -0.000117230 0.009500807 0.008832087 -0.009134628 -0.006184893 -0.006566366 -0.000854979 0.001484771 0.010802560 -0.008693875 -0.004406451 0.003191348 -0.008383846 0.003827752 0.002563206 -0.039485326 -0.009406565 0.033533701 -0.001102689 -0.000217541 0.002398535 -0.000297046 0.008085622 -0.012877021 0.002769438 -0.006209556 0.008931596 0.004846993 -0.000592368 -0.007199007 0.008465269 -0.006479140 -0.000185893 0.001353982 -0.000958893 -0.005108783 -0.000983058 0.004854390 0.000994473 0.001843122 0.000995037 0.000955254 0.000846730 -0.004542914 0.001331349 0.008022523 0.001463961 -0.013652985 -0.000866363 0.000123922 0.000785594 -0.001573149 -0.001524063 -0.001421782 -0.000663989 -0.001270353 -0.000519345 -0.003052371 -0.000161872 -0.002868187 0.001568326 0.000502480 0.000905794 -0.000578042 0.000197304 -0.000731499 0.000797569 0.001383904 0.000128065 -0.003789676 0.001254757 0.001669941 -0.000277603 0.000193723 -0.000897511 0.000206488 -0.001199478 -0.000516035 -0.008061803 -0.007696630 -0.008636231 -0.004216637 0.001244676 0.004754435 0.001327974 -0.001891134 0.003166005 0.001497751 -0.002954809 0.004210617 0.002842851 -0.000324146 -0.003851496 0.003930272 0.000379183 -0.003587069 0.004467260 -0.003321585 0.000274730 0.052739965 0.009856661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -847.463624135811 -847.463659565042 -0.000035429231 -847.463679140784 -0.000019575742 -847.463676581977 0.000002558807 -847.463680121035 -0.000003539058 -847.463680082999 0.000000038037 -847.463680214214 -0.000000131216 -847.463680220713 -0.000000006499 -847.463680221003 -0.000000000290 -847.463680221011 -0.000000000008 -847.463680221032 -0.000000000021 -847.463680221 11 8.431328629274e+02 -5.012329403512e+03 1.803483269082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13236 0.85941 0.94264 0.93963 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0.07403 -0.20764 1.17470 0.81377 0.80769 0.27637 0.76997 0.88786 0.75133 0.13678 0.12316 0.12054 1.17440 0.81401 0.75177 0.55270 0.87326 0.83080 0.90749 0.18874 0.17619 0.19386 1.17439 0.81396 0.75540 0.56045 0.85683 0.82978 0.92337 0.05531 0.15727 0.21105 1.17441 0.81414 0.75404 0.52324 0.86182 0.83095 0.91299 0.06835 0.18561 0.10517 1.17441 0.81411 0.75391 0.53520 0.87093 0.82360 0.91051 0.13399 0.12898 0.10202 1.17442 0.81416 0.75496 0.53777 0.87521 0.83185 0.89408 0.16923 0.18977 0.00148 0.51480 0.28222 0.51200 0.22673 0.51565 0.29466 0.51235 0.24972 0.51264 0.23000 0.51488 0.27935 0.51497 0.30977 0.51427 0.28915 0.51407 0.25377 0.51386 0.28561 0.51505 0.28319 0.51591 0.27897 0.51672 0.28730 0.51423 0.29421 0.51554 0.28985 0.48927 0.17853 0.51741 0.25491 0.50996 0.19649 0.51647 0.26064 0.51621 0.26000 0.47351 0.15370 0.51616 0.25867 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 O 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 H H -0.454638 -0.432246 -0.198378 0.259484 -0.464843 -0.445640 -0.363916 -0.399433 -0.429688 -0.425457 -0.393755 -0.362240 0.448637 0.137822 -0.463207 -0.337816 -0.230712 -0.247667 -0.242927 0.202985 0.261270 0.189682 0.237928 0.257362 0.205768 0.175263 0.196578 0.232159 0.200527 0.201752 0.205115 0.195985 0.191558 0.194611 0.332203 0.227685 0.293550 0.222888 0.223794 0.372790 0.225166 0.00000 -1.23879130e+00 -5.78258977e-01 3.36626128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1487 -1.4698 0.8556 3.5786 -112.6024 -110.0814 -110.3930 -6.4624 4.0046 3.5761 -1.5768 0.9442 0.6326 -6.4624 4.0046 3.5761 30.0681 51.4222 -11.5169 7.6655 -30.9529 -8.9865 8.9282 -12.0849 16.2652 4.2928 -4302.5660 -1581.2253 -801.6077 -113.7861 -40.6762 6.3297 50.3647 27.1926 -14.3696 -1019.0950 -835.7746 -458.5493 -0.6993 48.1359 -14.4098 0 -847.4636802 4.772E-9 3.936E-5 -1.1723131,0.7020167,0.4702964,-4.8046668,2.9772982,2.6587286 C01 [X(C16H22O3)] -1.2387913 -0.578259 0.3366261 @ 0.000033057 0.000000353 -0.000060615 -0.000008183 -0.000018401 -0.000011475 0.000092651 0.000136301 -0.000090660 -0.000069379 -0.000011377 0.000103689 0.000021158 0.000027237 -0.000004958 0.000042449 0.000010462 0.000005829 0.000085545 -0.000031874 -0.000104317 0.000005561 0.000033464 -0.000023845 -0.000020630 -0.000024132 -0.000043563 -0.000032044 -0.000047628 0.000024276 0.000029583 0.000003022 0.000034593 -0.000017235 0.000007088 -0.000030619 -0.000006983 0.000042971 0.000078207 -0.000160863 -0.000133061 0.000190947 -0.000000962 -0.000024678 -0.000010314 -0.000019747 -0.000021421 -0.000019857 0.000000834 0.000003027 -0.000005696 0.000003063 0.000002414 0.000013687 0.000003347 0.000024688 0.000007925 -0.000007344 -0.000003115 -0.000005143 0.000021463 0.000009199 -0.000004857 0.000005139 -0.000001355 -0.000014027 -0.000025843 0.000009931 0.000009704 -0.000030346 0.000003844 0.000011410 0.000013931 -0.000001428 -0.000008494 0.000007663 -0.000010064 0.000007965 -0.000015521 -0.000010272 0.000014541 0.000003538 0.000000783 -0.000005566 0.000004471 0.000002928 -0.000027682 0.000014781 0.000004618 -0.000008028 -0.000000418 -0.000010414 0.000002505 -0.000015657 -0.000009191 -0.000014715 0.000010364 -0.000025704 -0.000001018 0.000002078 0.000001575 -0.000010711 0.000007877 0.000007186 -0.000003805 0.000002021 -0.000001067 -0.000009375 0.000010910 -0.000007167 0.000009710 -0.000002086 0.000008126 -0.000003354 0.000000011 0.000009228 0.000012979 0.000017506 0.000034087 -0.000005923 -0.000005760 0.000009818 0.000000648 240.16939999999988 AuxInfo=1/0/N:12,10,11,19,17,18,8,9,15,16,5,6,13,7,14,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,15.3,18.1/rA:41OOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8;s9;s10s11;s7;s2s3s7;s13;s13;s15;s16;s17s18;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000226160 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:12,10,11,19,17,18,8,9,15,16,5,6,13,7,14,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,15.3,18.1/rA:41OOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8;s9;s10s11;s7;s2s3s7;s13;s13;s15;s16;s17s18;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10235.inp" -scrdir="/scratch/" chk=000226160-Freq.chk nprocshared=4 mem=3GB #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 000226160 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 16 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 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 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 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 (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| 0.000185 0.000047 0.014263 0.005211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.026602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1518.2496289739 234 544 234 71 71 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 41 41 41 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 0 240.16939999999988 AuxInfo=1/0/N:12,10,11,19,17,18,8,9,15,16,5,6,13,7,14,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,15.3,18.1/rA:41OOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8;s9;s10s11;s7;s2s3s7;s13;s13;s15;s16;s17s18;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.817976 0.000000 3.101075 2.315148 0.000000 1.491346 3.272554 3.387382 0.000000 2.477066 4.651840 4.705893 1.555666 0.000000 2.442542 3.148559 4.030026 1.552900 2.614631 0.000000 2.432103 2.419493 2.505125 1.581365 2.561700 2.601700 0.000000 3.230510 5.799776 5.961760 2.644851 1.556935 3.069020 3.995395 0.000000 3.899705 3.400762 4.955544 2.677504 3.313638 1.547774 3.237480 3.705474 0.000000 4.551188 6.397861 7.027134 3.645808 2.631995 3.587342 4.850699 1.551800 3.596644 0.000000 4.704717 4.740434 6.152203 3.355109 3.251431 2.653780 4.016472 3.318728 1.552698 2.632668 0.000000 4.877685 5.884709 6.981606 3.796105 3.338775 3.133944 4.895739 2.662885 2.625540 1.551961 1.556589 0.000000 3.084639 3.650027 2.980591 2.615733 2.937280 3.977456 1.529103 4.476916 4.617316 5.471205 5.096976 5.861203 0.000000 2.828454 1.413657 1.245028 2.568290 3.919406 3.089428 1.531653 5.206842 3.810194 6.093064 4.981113 5.927057 2.517148 0.000000 4.391431 4.454997 4.167744 3.648431 3.559125 4.891994 2.542106 5.066733 5.166791 5.801332 5.341914 6.218374 1.417370 3.600027 0.000000 3.082053 4.478326 3.029910 3.276213 3.574181 4.742852 2.577579 4.952049 5.685332 6.200058 6.230072 6.781120 1.419506 3.120302 2.443614 0.000000 5.383032 5.744566 5.115807 4.854463 4.555229 6.206662 3.852339 5.967808 6.543766 6.755551 6.606460 7.368910 2.462762 4.790140 1.413862 2.830216 0.000000 4.374454 5.757609 4.234248 4.575165 4.561093 6.084728 3.868985 5.865892 6.955900 7.096680 7.338957 7.845512 2.454333 4.434741 2.815228 1.412040 2.443671 0.000000 5.378485 6.302176 5.146778 5.235813 4.984556 6.717403 4.374281 6.325304 7.330472 7.350538 7.508361 8.111848 2.845530 5.132833 2.446862 2.455617 1.413177 1.415221 0.000000 3.409632 4.732721 5.105515 2.191162 1.105828 3.042930 2.676395 2.185181 3.232298 2.656154 2.852643 3.231101 2.960818 4.167646 3.146911 3.913126 4.179816 4.777786 4.895582 0.000000 2.550032 5.121136 4.692409 2.141794 1.104900 3.506412 2.804017 2.189866 4.346443 3.453762 4.328110 4.379947 2.614412 4.131415 3.252074 2.897434 3.979645 3.688682 4.167365 1.760930 0.000000 2.655385 4.184390 4.847057 2.158895 2.821682 1.108715 3.535793 2.692011 2.174913 3.190435 2.906912 2.809010 4.766262 4.051753 5.710326 5.361517 6.949876 6.661467 7.364481 3.438158 3.712306 0.000000 2.566210 2.589572 3.505541 2.153359 3.527205 1.105488 2.820440 4.065146 2.162090 4.667843 3.562302 4.128723 4.274303 2.711607 5.325767 4.917656 6.647149 6.319900 7.073362 4.003317 4.264975 1.763597 0.000000 3.360927 2.398315 3.284394 2.155880 2.863826 2.726670 1.104288 4.229997 2.781561 4.744215 3.429002 4.575168 2.149847 2.124521 2.576623 3.459965 3.989406 4.603653 4.821201 2.571782 3.336584 3.751974 3.068943 0.000000 3.774522 6.698054 6.586410 3.453198 2.172134 4.109804 4.695250 1.107710 4.799332 2.153534 4.321068 3.558636 4.865798 5.951793 5.376180 5.125604 6.049305 5.823065 6.253736 2.760279 2.290897 3.707665 5.054060 5.021900 0.000000 2.922411 5.771837 5.865529 2.713869 2.215782 2.837651 4.257404 1.111526 3.753510 2.185459 3.688374 2.914300 4.927087 5.213703 5.746304 5.258114 6.704528 6.286397 6.944628 3.061273 2.804676 2.134332 3.676752 4.628153 1.763137 0.000000 4.572484 3.836304 5.549976 3.562803 4.287506 2.138913 4.181085 4.441699 1.109359 4.194873 2.163876 2.957408 5.629406 4.478300 6.236013 6.637392 7.624870 7.952242 8.390189 4.293575 5.330528 2.454279 2.395142 3.770436 5.548550 4.287104 0.000000 4.240393 2.719837 4.577190 2.969747 3.749253 2.183732 2.947143 4.482216 1.106893 4.448474 2.190139 3.561650 4.320726 3.363500 4.740803 5.513700 6.147114 6.756527 7.032065 3.488396 4.667389 3.089409 2.488106 2.239311 5.529865 4.645716 1.763149 0.000000 5.114508 6.713270 7.360793 4.067611 2.829721 4.235856 5.003305 2.169508 4.047055 1.110336 2.850358 2.172257 5.412177 6.384481 5.469835 6.230293 6.312324 6.977516 7.018977 2.463672 3.514937 4.066889 5.341281 4.765774 2.492344 3.088981 4.774708 4.705401 0.000000 5.270870 7.396546 7.950545 4.569062 3.547857 4.442616 5.874697 2.166491 4.517020 1.109606 3.551621 2.167674 6.456045 7.075486 6.813069 7.064911 7.688295 7.908453 8.198047 3.692155 4.230775 3.831102 5.470359 5.832353 2.383696 2.518056 4.953257 5.446234 1.773845 0.000000 5.740912 5.238669 6.919715 4.381315 4.333011 3.546282 4.863971 4.370410 2.153989 3.468813 1.108170 2.186595 5.962881 5.709366 6.072262 7.176878 7.335269 8.269002 8.345030 3.822349 5.391315 3.814267 4.300308 4.119615 5.336577 4.723947 2.373833 2.522821 3.560460 4.251164 0.000000 4.713292 4.790253 6.033699 3.265108 2.868381 3.074856 3.670010 3.241695 2.203100 2.672064 1.107719 2.185888 4.491777 4.857230 4.506838 5.696284 5.699734 6.675637 6.683835 2.139904 3.829766 3.496791 4.031028 2.991826 4.109556 3.897830 3.078570 2.468849 2.492037 3.708790 1.761610 0.000000 4.731320 5.871324 6.938155 3.884133 3.735481 2.924871 5.145135 2.928872 2.670769 2.191876 2.195068 1.109627 6.254049 5.963915 6.818872 7.060471 8.017681 8.220062 8.653388 3.906871 4.769038 2.300822 3.762984 4.964980 3.861891 2.742278 2.675513 3.749068 3.094472 2.521458 2.762434 3.057880 0.000000 5.983165 6.810099 8.037150 4.883255 4.327523 4.188795 5.903147 3.558653 3.460347 2.151615 2.181315 1.108290 6.826220 6.947575 7.045029 7.794073 8.151772 8.803440 8.969471 4.079848 5.327091 3.852504 5.138965 5.475494 4.294786 3.856294 3.616850 4.307729 2.483122 2.391913 2.304821 2.745255 1.766979 0.000000 0.991309 4.653426 4.043526 2.030110 2.595889 2.672314 3.303322 2.840344 4.160478 4.218725 4.810605 4.664289 3.916759 3.780472 5.145637 3.843043 6.079011 5.018839 6.027573 3.659368 2.708563 2.457537 2.924701 4.129446 3.294699 2.275238 4.731428 4.719747 4.919446 4.764737 5.872265 4.926375 4.399065 5.743231 0.000000 4.867127 4.353350 4.630293 3.831821 3.722141 4.814440 2.731080 5.162806 4.752679 5.616202 4.798598 5.842891 2.178976 3.826463 1.097878 3.439003 2.176554 3.913076 3.439244 3.035761 3.707987 5.691430 5.309509 2.296556 5.599160 5.906099 5.809347 4.215080 5.195784 6.674766 5.380702 3.900083 6.533096 6.570535 5.598676 0.000000 2.499307 4.385269 2.615099 3.166654 3.737914 4.530525 2.776884 4.952892 5.697546 6.319558 6.415257 6.856157 2.170341 2.974126 3.429690 1.092289 3.922446 2.183750 3.449135 4.329480 3.133796 5.042735 4.545871 3.829050 5.158165 5.025428 6.541444 5.632497 6.534383 7.117082 7.402965 6.054082 6.964740 7.923043 3.238086 4.336018 0.000000 6.388226 6.498931 6.083201 5.728210 5.304390 6.999011 4.720195 6.649696 7.150167 7.261030 7.054565 7.860759 3.452344 5.684111 2.178549 3.926178 1.095991 3.439838 2.180865 4.753697 4.799304 7.754986 7.495000 4.657882 6.702280 7.480409 8.235142 6.698850 6.674266 8.184191 7.676657 6.063157 8.610347 8.539740 7.060105 2.502701 5.018375 0.000000 4.832041 6.523980 4.730972 5.308060 5.317017 6.810873 4.748429 6.490104 7.816450 7.822187 8.246766 8.646672 3.444405 5.149974 3.911296 2.173111 3.437326 1.096086 2.179161 5.671208 4.369256 7.295895 6.978495 5.579250 6.338852 6.808173 8.773716 7.676824 7.766625 8.552850 9.215696 7.635660 8.948071 9.626137 5.381916 5.009130 2.512966 4.346969 0.000000 4.391625 0.996387 2.373314 4.098510 5.547001 3.903387 3.284780 6.657428 4.218609 7.300578 5.634151 6.745597 4.387273 1.970735 5.235332 5.030213 6.444396 6.274178 6.897706 5.698902 5.962095 4.855406 3.135574 3.371167 7.546093 6.530018 4.478146 3.565839 7.669130 8.267394 6.079120 5.754712 6.634034 7.666546 5.215941 5.198789 4.816305 7.212960 6.945419 0.000000 6.381283 7.362110 6.130184 6.297569 5.951480 7.793181 5.470348 7.213195 8.399482 8.224891 8.510001 9.069343 3.941618 6.194191 3.441690 3.448420 2.180774 2.183804 1.096090 5.844091 5.074321 8.408278 8.159983 5.894250 7.027385 7.860004 9.467454 8.101555 7.829466 9.021044 9.333175 7.645098 9.643252 9.891115 6.980866 4.345761 4.356078 2.515375 2.513719 7.924831 0.000000 C16H22O3 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 0 240.16939999999988 AuxInfo=1/0/N:12,10,11,19,17,18,8,9,15,16,5,6,13,7,14,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,15.3,18.1/rA:41OOO1CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s8;s9;s10s11;s7;s2s3s7;s13;s13;s15;s16;s17s18;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5302919 0.2763279 0.2268669 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= 12561 NPrTT= 63300 LenC2= 11532 LenP2D= 37502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.02D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 228 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.025608194312 -847.025101142586 0.000507051726 -847.303950135996 -0.278848993411 -846.076776299927 1.227173836070 -847.334818678536 -1.258042378609 -847.462347111054 -0.127528432518 -847.463162763969 -0.000815652916 -847.463589478113 -0.000426714143 -847.463626057174 -0.000036579061 -847.463629132912 -0.000003075738 -847.463676032495 -0.000046899583 -847.463676388245 -0.000000355750 -847.463676443879 -0.000000055634 -847.463676655898 -0.000000212019 -847.463676706640 -0.000000050742 -847.463676707521 -0.000000000881 -847.463676707814 -0.000000000293 -847.463676707768 0.000000000046 -847.463676708 18 8.431328929602e+02 -5.012329495741e+03 1.803483297099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502033. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.38D+02 5.02D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 7.51D+01 1.52D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.94D-01 4.93D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 8.91D-05 6.56D-04. 63 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.11D-08 9.42D-06. 5 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.19D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 6.08D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-15 Solved reduced A of dimension 562 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.732 18.765 166.359 -10.420 4.925 157.126 313.453 45.510 274.043 -37.556 25.923 319.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4017.200S Fri Dec 8 23:58:36 2017 -18.80567 -18.76142 -18.75574 -10.03232 -9.96780 -9.92571 -9.91144 -9.90126 -9.90088 -9.90015 -9.89952 -9.89739 -9.89510 -9.89236 -9.89216 -9.89144 -9.89134 -9.89104 -9.89058 -1.01061 -0.93112 -0.92565 -0.77571 -0.74714 -0.72321 -0.69928 -0.68258 -0.66634 -0.64747 -0.61744 -0.60283 -0.55904 -0.54126 -0.53110 -0.52671 -0.50523 -0.48959 -0.45892 -0.45258 -0.43522 -0.41852 -0.41179 -0.40829 -0.39997 -0.39570 -0.38477 -0.38345 -0.37669 -0.37102 -0.36449 -0.35518 -0.35195 -0.34141 -0.33376 -0.32482 -0.31651 -0.31414 -0.30806 -0.29866 -0.29577 -0.29217 -0.29063 -0.27479 -0.27275 -0.26993 -0.26480 -0.25726 -0.23033 -0.21718 -0.21599 -0.21280 -0.05208 -0.03042 -0.02785 0.03692 0.04181 0.06272 0.07939 0.08812 0.09956 0.10167 0.10571 0.11071 0.11934 0.12406 0.12729 0.13571 0.13830 0.14070 0.14656 0.14749 0.15258 0.15557 0.16367 0.16540 0.17291 0.17848 0.18178 0.18533 0.19269 0.19609 0.19968 0.20562 0.21936 0.22439 0.23957 0.24102 0.24673 0.25592 0.26577 0.27261 0.27655 0.28368 0.28584 0.29387 0.29670 0.30340 0.30593 0.31484 0.32141 0.32579 0.33023 0.34070 0.34863 0.35346 0.36120 0.36196 0.37237 0.37756 0.37952 0.38835 0.39732 0.40365 0.40958 0.41743 0.42299 0.43265 0.43560 0.44044 0.44179 0.45447 0.46596 0.47215 0.47989 0.48619 0.49960 0.50812 0.51517 0.52064 0.53096 0.54753 0.55348 0.56884 0.57583 0.58891 0.59955 0.62245 0.62875 0.63255 0.64479 0.66128 0.68036 0.68181 0.69346 0.70943 0.72694 0.74159 0.77495 0.79025 0.81293 0.84814 0.85546 0.86592 0.88381 0.88768 0.91320 0.92352 0.93103 0.94129 0.95561 0.96289 0.97806 0.98631 0.99339 1.01204 1.03644 1.05107 1.06219 1.07016 1.08856 1.10365 1.11119 1.11674 1.13301 1.14369 1.15175 1.17010 1.18852 1.19762 1.21079 1.23003 1.27161 1.28352 1.31453 1.33970 1.35539 1.37828 1.42193 1.44262 1.49344 1.52328 1.53986 1.65717 1.72763 1.81134 22.33584 22.45557 22.50022 22.54607 22.56500 22.56866 22.58476 22.65764 22.66343 22.66675 22.67836 22.69386 22.69695 22.70631 22.73069 22.78999 41.46862 41.53764 41.57338 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 O 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 H H -0.454638 -0.432247 -0.198377 0.259589 -0.464791 -0.445718 -0.364065 -0.399478 -0.429708 -0.425481 -0.393748 -0.362189 0.448671 0.137843 -0.463219 -0.337782 -0.230710 -0.247676 -0.242928 0.202964 0.261259 0.189697 0.237938 0.257393 0.205776 0.175277 0.196586 0.232171 0.200531 0.201752 0.205114 0.195975 0.191547 0.194602 0.332204 0.227689 0.293539 0.222887 0.223793 0.372792 0.225165 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 O O O C C C C C C C C C C C C C C C C -0.122434 -0.059455 -0.198377 0.259589 -0.000569 -0.018082 -0.106671 -0.018425 -0.000952 -0.023197 0.007341 0.023959 0.448671 0.137843 -0.235530 -0.044242 -0.007823 -0.023883 -0.017763 0.00000 1.24112042e+00 -5.74234958e-01 -3.34961482e-01 1.98732186e+02 1.87651125e+01 1.66358638e+02 -1.04204605e+01 4.92491878e+00 1.57125546e+02 -0.0010 -0.0008 -0.0005 4.7414 9.7768 11.7913 30.1615 48.3835 62.8365 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1055 48.3623 62.7628 67.9787 76.6547 121.8914 154.8998 169.7691 176.4602 215.7051 224.5365 243.2127 261.4457 262.5494 295.4512 305.7586 325.5465 350.0918 369.6975 398.5713 406.0821 422.8632 481.7331 487.6548 512.9401 532.2513 585.8704 602.2184 615.8158 646.0138 677.2032 703.8686 732.8870 753.9391 760.9130 789.0435 803.4366 820.9125 842.8922 851.7231 867.5183 881.8676 885.3574 905.4927 936.1517 973.5869 977.7597 983.3761 990.6325 993.9102 995.9056 1015.3536 1027.0587 1033.9496 1057.2247 1081.1847 1096.0114 1104.4783 1126.8067 1134.2829 1147.6823 1171.0178 1190.7653 1195.2029 1201.3560 1214.6381 1231.1697 1242.5851 1257.8219 1264.4503 1278.5961 1289.9375 1293.5001 1315.1166 1330.3251 1339.6898 1344.8996 1347.2913 1349.4254 1360.7509 1362.9096 1369.5883 1384.7442 1442.6694 1455.5857 1460.3292 1461.4191 1469.6968 1476.1364 1482.3206 1490.3589 1505.0625 1591.6167 1611.3291 1675.1261 2948.8633 2955.3084 2966.7444 2970.3351 2978.7690 2985.6641 2999.8706 3010.5729 3016.3446 3022.3217 3025.7987 3036.7797 3039.0506 3048.3521 3058.7026 3109.0040 3124.6286 3138.9535 3157.7279 3189.7579 3501.4292 3553.2532 5.0983 3.8905 8.0927 3.5764 4.2223 4.8070 4.5997 3.4373 2.7251 1.4738 2.2453 2.4058 3.2645 2.6660 5.4498 2.9047 4.9979 3.7128 2.0721 3.2951 2.8118 2.1429 1.7855 3.0214 2.8087 2.3691 3.6799 1.6397 6.1787 3.0100 3.1323 1.7374 2.3020 2.2482 1.5761 3.0471 2.1004 3.7306 1.9260 1.2538 2.1235 2.2148 3.2401 1.8550 1.9548 1.4342 2.4115 2.1085 5.3559 1.5876 1.6282 2.4264 2.4570 2.1079 2.3181 1.6440 1.9928 1.9723 1.9863 1.4082 1.6916 1.0602 1.2503 1.3171 1.7063 1.3232 1.4015 1.4464 1.4326 1.2188 1.4447 1.1983 1.2732 1.6436 1.3733 1.3799 1.4032 1.4584 1.4351 1.3881 1.4227 1.4297 5.3734 2.0913 1.0853 1.0856 1.0919 1.0894 1.0846 2.2533 1.0813 1.0822 6.0193 6.0549 8.6488 1.0668 1.0607 1.0623 1.0635 1.0648 1.0660 1.0682 1.0975 1.0902 1.0948 1.0991 1.0912 1.0899 1.0961 1.0987 1.0874 1.0869 1.0933 1.0997 1.0948 1.0638 1.0657 0.0025 0.0054 0.0188 0.0097 0.0146 0.0421 0.0650 0.0584 0.0500 0.0404 0.0667 0.0838 0.1315 0.1083 0.2803 0.1600 0.3121 0.2681 0.1669 0.3084 0.2732 0.2258 0.2441 0.4233 0.4354 0.3954 0.7442 0.3504 1.3805 0.7401 0.8464 0.5071 0.7285 0.7529 0.5377 1.1177 0.7988 1.4812 0.8062 0.5359 0.9416 1.0148 1.4964 0.8961 1.0093 0.8009 1.3583 1.2013 3.0968 0.9240 0.9515 1.4738 1.5270 1.3277 1.5266 1.1323 1.4104 1.4175 1.4859 1.0675 1.3128 0.8565 1.0445 1.1086 1.4509 1.1502 1.2516 1.3158 1.3354 1.1481 1.3915 1.1747 1.2551 1.6748 1.4319 1.4592 1.4954 1.5598 1.5397 1.5143 1.5571 1.5801 6.0707 2.5645 1.3548 1.3640 1.3740 1.3864 1.3925 2.9171 1.4151 1.4443 8.9841 9.2625 14.2988 5.4658 5.4583 5.5088 5.5283 5.5666 5.5988 5.6637 5.8606 5.8440 5.8922 5.9286 5.9288 5.9310 6.0010 6.0565 6.1928 6.2525 6.3468 6.4606 6.5630 7.6842 7.9275 0.2974 0.3511 2.0317 0.2615 0.2750 0.4359 2.9235 1.2867 0.7489 61.0355 25.9247 6.2137 7.0290 3.4444 1.8993 0.1913 1.6725 1.5593 0.4697 5.0430 0.2320 1.2407 1.6341 12.8113 1.4808 3.3654 47.0742 72.3935 3.2697 48.6460 56.4702 62.4163 10.5639 22.7249 7.9198 21.8042 9.8099 6.6050 10.7133 0.4749 4.4071 0.7203 8.4570 2.3627 3.8800 1.4270 12.5157 21.6058 3.6689 16.0905 12.7796 34.6758 56.9561 146.1296 21.0480 6.9805 31.3378 12.7565 2.7724 1.3112 5.8347 0.3632 8.3529 15.4911 3.2937 0.7269 3.1006 1.9319 5.9771 1.4578 34.0986 7.0471 3.7420 39.3721 1.0870 3.6878 3.4744 8.3871 9.4579 15.6662 10.8331 4.7325 1.9305 13.5191 12.0799 8.2141 3.9792 6.9398 11.7638 23.4819 14.5544 20.3120 0.7526 3.1041 190.3185 24.6110 28.5044 27.4739 14.7818 43.5136 18.3843 16.5208 62.5368 21.2339 36.1683 93.5183 64.3438 45.7006 33.2532 19.3504 10.2481 2.1331 35.0969 34.1773 1.5973 18.6849 3.7603 8 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 1 1 0.06 0.17 0.00 0.06 0.10 0.24 -0.17 -0.03 -0.05 0.01 0.07 0.00 -0.04 0.05 0.09 0.04 0.01 -0.09 0.00 0.06 0.01 -0.03 0.06 0.08 -0.01 -0.09 -0.11 -0.08 -0.04 0.04 -0.07 -0.14 -0.07 -0.06 -0.11 -0.06 0.03 0.02 -0.01 -0.05 0.04 0.06 0.04 0.05 -0.04 0.05 -0.07 -0.01 0.08 0.01 -0.06 0.08 -0.11 -0.03 0.10 -0.08 -0.05 -0.09 -0.02 0.11 -0.03 0.10 0.16 0.05 0.02 -0.10 0.09 0.03 -0.14 0.00 0.10 0.01 -0.04 0.10 0.15 0.03 0.10 0.02 0.02 -0.11 -0.18 -0.02 -0.11 -0.11 -0.14 -0.07 0.10 -0.08 -0.04 0.04 -0.09 -0.20 -0.10 -0.11 -0.13 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