Gaussian 09 GINC-KIMIK2020 CBGUSER 000016441 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:10,9,8,5,4,3,11,6,7,2,1/CRV:1.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s6;s1s7;s2;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24046.inp" -scrdir="/scratch/" chk=000016441.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016441 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 3 4 6 12 5 13 14 8 15 16 7 17 18 9 10 8 11 19 20 21 22 23 24 25 1.2247 1.5342 1.5398 1.4976 1.0999 1.5328 1.0983 1.0973 1.5028 1.0975 1.0966 1.4981 1.0965 1.0972 1.5 1.3413 1.3405 1.4649 1.0868 1.0949 1.0949 1.0951 1.0852 1.0844 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 5 5 13 2 2 2 8 8 15 3 3 3 7 7 17 2 2 9 5 5 8 4 4 7 6 6 6 20 20 21 6 6 23 1 1 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 4 6 12 6 12 12 5 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 9 10 10 8 11 11 7 19 19 20 21 22 21 22 22 23 24 24 7 25 25 110.7585 110.763 107.3933 111.1691 107.6285 108.9855 111.1791 110.7456 110.7217 108.3636 109.0701 106.6193 113.3216 108.8498 112.101 108.6596 107.1257 106.5146 112.7195 108.3576 109.282 110.5677 108.6385 107.1174 116.1664 121.9114 121.9222 123.862 118.432 117.6986 122.5928 116.3886 121.0184 110.3215 110.3178 112.1127 108.6112 107.6801 107.6756 121.0107 122.2542 116.735 122.5684 121.0407 116.3907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 4 4 12 12 2 2 2 13 13 13 14 14 14 2 2 15 15 16 16 3 3 17 17 18 18 2 2 2 10 10 10 2 2 9 9 5 5 11 11 5 5 8 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 5 13 14 5 13 14 5 13 14 8 15 16 8 15 16 8 15 16 9 10 9 10 9 10 7 17 18 7 17 18 7 17 18 7 19 7 19 7 19 8 11 8 11 8 11 20 21 22 20 21 22 23 24 23 24 4 19 4 19 1 25 1 25 58.6417 -61.8925 -179.9454 -177.5292 61.9366 -56.1163 -58.6242 -179.1584 62.7887 -42.8645 -163.8846 78.546 -166.4604 72.5196 -45.0499 74.2569 -46.7631 -164.3326 117.9913 -62.0331 -118.4154 61.5602 0.0531 -179.9713 -43.6975 -166.3969 77.2033 78.232 -44.4674 -160.8671 -166.071 71.2296 -45.1701 13.4827 -166.6668 134.61 -45.5396 -110.6813 69.1691 14.1315 -164.854 135.5846 -43.4009 -107.136 73.8784 -60.0161 59.9859 179.9808 120.0083 -119.9897 0.0052 -179.9685 0.1831 0.0056 -179.8427 1.3927 -178.451 -179.6149 0.5415 -1.0086 179.1309 179.9428 0.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4257 LenP2D= 15053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.43D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00508 0.00608 0.00770 0.01231 0.01315 0.01346 0.01446 0.01834 0.02855 0.02878 0.02937 0.03171 0.03971 0.04260 0.05146 0.05296 0.05454 0.05718 0.06256 0.07058 0.07173 0.07871 0.07984 0.09247 0.09486 0.09603 0.10152 0.11884 0.14016 0.15128 0.15974 0.15980 0.15991 0.16002 0.16023 0.16448 0.18699 0.19363 0.22281 0.22983 0.24747 0.24890 0.25811 0.27056 0.27884 0.28470 0.29955 0.32099 0.32345 0.33122 0.33617 0.33795 0.33918 0.33946 0.33971 0.34054 0.34077 0.34219 0.34253 0.34321 0.34880 0.35153 0.35369 0.35563 0.38515 0.55729 0.62138 0.88165 RFO could not converge Lambda in 999 iterations. 1 2 0.00000162 0.00000000 0.00000000 0.00000000 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 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 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 2.38755 2.94234 2.93880 2.90102 2.09810 2.91922 2.09311 2.08984 2.85197 2.09512 2.09901 2.86782 2.09039 2.09582 2.86849 2.56988 2.59040 2.79245 2.08192 2.09439 2.09416 2.08529 2.07088 2.07307 2.11935 1.91071 1.96369 1.86540 1.96220 1.87120 1.88556 1.94339 1.89827 1.91680 1.91961 1.92139 1.86252 1.96825 1.92420 1.91460 1.91842 1.90108 1.83225 1.95402 1.93996 1.92735 1.90238 1.90026 1.83575 2.02387 2.13258 2.12658 2.13955 2.07994 2.06368 2.15983 2.04996 2.07338 1.93443 1.93638 1.95563 1.85841 1.88684 1.88855 2.12063 2.13453 2.02801 2.17235 2.10663 2.00421 1.07236 -1.04567 -3.07802 -3.01567 1.14949 -0.88286 -0.94880 -3.06683 1.18400 -0.76888 -2.92044 1.35332 -2.96490 1.16674 -0.84269 1.24858 -0.90297 -2.91240 1.97997 -1.14259 -2.13626 1.02437 -0.07501 3.08562 -0.80708 -2.93923 1.31340 1.29846 -0.83369 -2.86425 -2.93723 1.21381 -0.81675 0.24679 -2.90109 2.40155 -0.74633 -1.88305 1.25225 0.26634 -2.86766 2.41983 -0.71417 -1.86966 1.27953 -1.01720 1.04364 -3.12659 2.10543 -2.11691 -0.00396 3.12598 -0.00853 0.00454 -3.12997 0.01823 -3.11699 -3.13089 0.01708 0.00095 -3.14149 -3.13338 0.00736 -0.00015 0.00008 -0.00005 0.00004 0.00003 0.00013 0.00003 0.00006 0.00011 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00011 0.00016 0.00012 0.00016 0.00002 0.00002 0.00001 0.00004 0.00003 0.00003 0.00006 0.00001 -0.00016 0.00003 0.00015 -0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00005 0.00002 -0.00006 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00010 0.00016 -0.00006 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00003 0.00004 -0.00008 0.00000 -0.00003 -0.00003 0.00009 0.00006 0.00007 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 0.00008 0.00006 0.00004 0.00002 0.00001 -0.00001 -0.00015 -0.00013 -0.00014 -0.00011 -0.00009 -0.00007 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00005 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.38755 2.94234 2.93880 2.90102 2.09810 2.91922 2.09311 2.08984 2.85197 2.09512 2.09900 2.86781 2.09039 2.09582 2.86849 2.56988 2.59040 2.79245 2.08192 2.09439 2.09416 2.08529 2.07088 2.07306 2.11935 1.91071 1.96369 1.86540 1.96220 1.87120 1.88556 1.94339 1.89827 1.91680 1.91961 1.92139 1.86252 1.96825 1.92420 1.91460 1.91842 1.90108 1.83225 1.95402 1.93996 1.92735 1.90238 1.90026 1.83575 2.02387 2.13258 2.12658 2.13955 2.07994 2.06368 2.15983 2.04996 2.07338 1.93443 1.93638 1.95563 1.85842 1.88684 1.88855 2.12063 2.13453 2.02801 2.17235 2.10663 2.00421 1.07236 -1.04567 -3.07802 -3.01567 1.14949 -0.88286 -0.94880 -3.06683 1.18400 -0.76888 -2.92044 1.35332 -2.96490 1.16674 -0.84269 1.24858 -0.90297 -2.91240 1.97997 -1.14259 -2.13626 1.02437 -0.07501 3.08562 -0.80708 -2.93923 1.31340 1.29846 -0.83369 -2.86425 -2.93723 1.21380 -0.81675 0.24679 -2.90109 2.40155 -0.74633 -1.88305 1.25225 0.26634 -2.86766 2.41983 -0.71417 -1.86966 1.27953 -1.01720 1.04364 -3.12659 2.10543 -2.11691 -0.00396 3.12598 -0.00853 0.00454 -3.12997 0.01823 -3.11699 -3.13089 0.01708 0.00095 -3.14149 -3.13338 0.00736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000055 0.000010 0.000002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.840082e-11 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 3 4 6 12 5 13 14 8 15 16 7 17 18 9 10 8 11 19 20 21 22 23 24 25 1.2634 1.557 1.5551 1.5352 1.1103 1.5448 1.1076 1.1059 1.5092 1.1087 1.1107 1.5176 1.1062 1.1091 1.5179 1.3599 1.3708 1.4777 1.1017 1.1083 1.1082 1.1035 1.0959 1.097 1.1215 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001 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 3 3 3 4 4 6 2 2 2 5 5 13 2 2 2 8 8 15 3 3 3 7 7 17 2 2 9 5 5 8 4 4 7 6 6 6 20 20 21 6 6 23 1 1 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 4 6 12 6 12 12 5 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 9 10 10 8 11 11 7 19 19 20 21 22 21 22 22 23 24 24 7 25 25 109.4754 112.5114 106.8794 112.426 107.2119 108.0346 111.3479 108.7627 109.8243 109.9855 110.0874 106.7143 112.7725 110.2484 109.6985 109.9172 108.9237 104.98 111.957 111.1516 110.4291 108.9982 108.8768 105.1805 115.9592 122.1876 121.8439 122.587 119.1717 118.24 123.749 117.4539 118.7962 110.8346 110.9464 112.0491 106.4793 108.1081 108.2062 121.5029 122.2997 116.1962 124.4662 120.7009 114.8329 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 4 4 6 6 6 12 12 12 3 3 3 6 6 6 12 12 12 3 3 4 4 12 12 2 2 2 13 13 13 14 14 14 2 2 15 15 16 16 3 3 17 17 18 18 2 2 2 10 10 10 2 2 9 9 5 5 11 11 5 5 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 5 13 14 5 13 14 5 13 14 8 15 16 8 15 16 8 15 16 9 10 9 10 9 10 7 17 18 7 17 18 7 17 18 7 19 7 19 7 19 8 11 8 11 8 11 20 21 22 20 21 22 23 24 23 24 4 19 4 19 1 25 1 61.4418 -59.9125 -176.3575 -172.7849 65.8608 -50.5842 -54.3624 -175.7167 67.8383 -44.0538 -167.3288 77.5394 -169.8761 66.849 -48.2828 71.5385 -51.7364 -166.8682 113.4438 -65.4655 -122.3986 58.692 -4.2978 176.7929 -46.2422 -168.4055 75.2522 74.3963 -47.767 -164.1093 -168.2908 69.5459 -46.7964 14.1401 -166.2204 137.5989 -42.7616 -107.8908 71.7487 15.2603 -164.3047 138.6461 -40.919 -107.1234 73.3116 -58.2811 59.7964 -179.1404 120.6323 -121.2902 -0.227 179.1056 -0.4887 0.26 -179.3343 1.0445 -178.5905 -179.3866 0.9784 0.0546 -179.9942 -179.5294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 136.1064 AuxInfo=1/0/N:10,9,8,5,4,3,11,6,7,2,1/CRV:1.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s6;s1s7;s2;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.084790 0.000000 4.339656 1.534154 0.000000 4.850402 1.539823 2.529672 0.000000 2.851900 2.530244 1.532770 2.985024 0.000000 6.524362 1.497557 2.495043 2.505835 3.854961 0.000000 2.361705 2.864131 2.523411 2.495125 1.498149 4.304586 0.000000 3.531581 2.541958 2.869610 1.502768 2.505902 3.841923 1.340537 0.000000 7.523574 2.544344 3.603956 3.617402 4.849554 1.499961 5.376980 4.935707 0.000000 7.103064 2.483025 3.063863 3.071361 4.506219 1.341312 4.908812 4.389767 2.485291 0.000000 1.224730 4.321948 3.865948 3.818923 2.545661 5.769294 1.464946 2.401822 6.813470 6.336031 0.000000 5.122872 1.099886 2.138270 2.146302 2.724477 2.127006 3.078240 2.882444 2.535392 3.364922 4.426985 0.000000 4.637736 2.180253 1.098275 2.798269 2.148556 2.772180 2.906438 3.147935 4.106568 2.829783 4.153217 3.063276 0.000000 4.958678 2.179243 1.097334 3.489142 2.156990 2.725889 3.444969 3.913883 3.515308 3.337411 4.685916 2.497558 1.760607 0.000000 5.541946 2.160486 3.456083 1.097541 3.867475 2.843938 3.262260 2.125631 3.591770 3.537517 4.453146 2.376516 3.839677 4.300787 0.000000 5.391939 2.200935 2.956705 1.096574 3.599527 2.682109 3.114641 2.105063 3.979889 2.733442 4.350485 3.066822 2.809518 3.926929 1.758210 0.000000 2.660051 3.455398 2.147157 3.882892 1.096479 4.630368 2.144976 3.293019 5.693891 5.079813 2.729918 3.761487 2.359642 2.542939 4.846471 4.305165 0.000000 3.010345 2.908951 2.159606 3.568283 1.097192 4.229383 2.121075 3.120877 4.925793 5.107070 2.912088 2.675488 3.036655 2.390074 4.250325 4.374535 1.764734 0.000000 3.830734 3.516008 3.947591 2.211599 3.494798 4.705503 2.116514 1.086784 5.755897 5.170198 2.607301 3.797913 4.133163 4.999638 2.464201 2.578855 4.183192 4.056118 0.000000 7.414993 2.817084 3.555766 4.152590 4.706476 2.142258 5.468790 5.278072 1.094861 3.197589 6.856386 2.549248 4.220470 3.176879 4.235221 4.665525 5.500331 4.586867 6.188599 0.000000 7.639693 2.816825 4.140914 3.570759 5.176142 2.142250 5.463675 4.867238 1.094912 3.197483 6.843073 2.549495 4.741757 4.218549 3.221738 4.059167 6.136493 5.170259 5.552225 1.778404 0.000000 8.524660 3.490134 4.447540 4.461063 5.802035 2.164630 6.353498 5.859192 1.095053 2.624342 7.807042 3.616393 4.775723 4.284544 4.411588 4.623061 6.574136 5.938875 6.643524 1.768077 1.768068 0.000000 8.179843 3.477511 4.064415 4.073051 5.546192 2.115837 5.992829 5.442323 2.715306 1.085242 7.421222 4.241632 3.807177 4.170418 4.392449 3.678409 6.085894 6.099436 6.177457 3.469564 3.469356 2.390706 0.000000 6.687325 2.734676 2.977531 2.982167 4.293301 2.127787 4.581226 4.089529 3.486838 1.084386 5.921021 3.785203 2.393772 3.455137 3.663529 2.364752 4.716780 5.085846 4.815665 4.127050 4.128040 3.708067 1.847286 0.000000 2.027277 4.911510 4.699812 4.088715 3.526501 6.323691 2.190721 2.586000 7.373744 6.845725 1.103038 5.027306 4.920576 5.608884 4.553885 4.536083 3.780852 3.906621 2.308242 7.533773 7.284518 8.353317 7.919238 6.394202 0.000000 2.9419270 0.5410449 0.5111871 -9.90715 -9.90706 -9.89474 -9.89377 -9.88964 -9.88015 -0.96455 -0.78723 -0.74246 -0.68948 -0.68253 -0.62346 -0.59517 -0.56521 -0.52848 -0.48560 -0.46915 -0.44548 -0.42551 -0.40643 -0.39682 -0.39015 -0.37764 -0.37382 -0.35793 -0.35325 -0.34579 -0.33716 -0.32874 -0.32046 -0.29485 -0.28982 -0.27440 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0.07882 -0.07708 0.10220 0.00372 0.00771 0.00066 0.03765 0.03386 -0.00692 0.00487 -0.01352 0.29556 -0.00370 0.02130 -0.01731 -0.05908 0.12015 -0.02097 0.09502 0.13463 -0.79884 -0.07205 0.22963 0.04632 -0.40780 0.12818 0.39323 -0.06032 -0.03151 0.17763 0.30541 -0.01812 0.30221 0.42447 0.00683 0.10796 -0.09560 0.45386 -0.46023 0.23916 -1.33036 -0.49823 -0.25188 0.19503 -0.49217 1.48868 0.58359 0.31217 -0.26152 -0.58410 1.03842 0.43084 -0.68773 0.14928 1.09338 0.97202 -0.42303 -0.56003 0.18371 0.06717 -1.61598 -0.96923 -0.23363 0.18583 -0.47058 0.00065 -0.16904 -0.60543 0.50213 0.41141 -0.73368 -0.93781 -1.51915 0.31246 -1.21422 -0.42598 -1.37532 0.63108 -1.65175 -0.06275 -0.22494 -0.59469 0.03317 0.50960 -0.28451 -0.37842 0.50577 -0.60909 -1.48250 -0.57749 -0.77471 1.70816 1.20194 0.62903 0.40385 0.33298 0.42422 -1.56844 -0.09078 0.02654 -0.05058 0.01706 -0.02781 -0.04447 -0.00367 -0.07965 0.00077 0.05659 -0.11813 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13249 0.85920 0.97609 0.84574 1.26263 1.18638 0.93851 0.34946 0.28988 0.34766 1.17425 0.81404 0.72235 0.61798 0.88217 0.86152 0.91374 0.00278 0.02434 0.15354 1.17426 0.81418 0.72349 0.62903 0.86572 0.90076 0.90757 0.08239 0.19785 0.20258 1.17423 0.81413 0.72717 0.64529 0.87364 0.89438 0.92643 0.07936 0.13013 0.23519 1.17419 0.81417 0.72314 0.63184 0.88644 0.88725 0.93270 0.10692 0.13550 0.23267 1.17444 0.81396 0.76116 0.34031 0.89648 0.74829 0.92197 -0.21588 0.16859 -0.12988 1.17437 0.81397 0.76044 0.34648 0.91811 0.92737 0.76714 -0.14614 -0.18746 0.20772 1.17444 0.81396 0.75289 0.58335 0.92015 0.95721 0.71007 0.12550 0.11478 0.24332 1.17418 0.81425 0.72753 0.72542 0.91392 0.92296 0.90813 0.21144 0.22711 0.21685 1.17435 0.81418 0.74513 0.60742 0.93451 0.78961 0.92839 0.30083 0.29897 0.16524 1.17457 0.81389 0.79606 0.49083 0.92526 0.92599 0.67337 0.13420 0.14223 0.17627 0.52119 0.24887 0.51810 0.25496 0.51812 0.25393 0.51503 0.25516 0.51329 0.23209 0.51265 0.23617 0.51476 0.25052 0.51954 0.25161 0.51289 0.25709 0.51320 0.25922 0.51413 0.25518 0.51814 0.25740 0.51988 0.26119 0.52034 0.30783 3.3616 -1.8554 0.4846 3.8702 -82.5469 -64.5626 -65.2553 7.3117 2.0470 0.3123 -11.7586 6.2257 5.5330 7.3117 2.0470 0.3123 65.6798 -5.4250 -2.3926 -13.3474 -27.3880 1.6465 -6.4252 0.1508 2.6251 1.8341 -2649.9719 -383.3273 -250.6798 113.3407 -2.5625 3.8772 -2.4276 -11.0231 -0.4551 -474.8465 -429.5025 -108.4464 -1.8133 7.0084 -12.1992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,9,8,5,4,3,11,6,7,2,1/CRV:1.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s6;s1s7;s2;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.198669 0.000000 4.436708 1.557021 0.000000 4.959661 1.555148 2.541141 0.000000 2.946085 2.561610 1.544783 3.026741 0.000000 6.690679 1.535153 2.571248 2.568406 3.931731 0.000000 2.427550 2.904813 2.538219 2.540737 1.517583 4.399783 0.000000 3.623837 2.552077 2.867468 1.509196 2.534339 3.906845 1.370778 0.000000 7.634346 2.588609 3.648252 3.719106 4.869654 1.517940 5.442178 5.006652 0.000000 7.343754 2.535799 3.189636 3.132155 4.652699 1.359921 5.060411 4.486959 2.516303 0.000000 1.263438 4.374160 3.899198 3.872379 2.583177 5.876486 1.477700 2.445306 6.882301 6.508654 0.000000 5.188408 1.110266 2.158910 2.161715 2.716556 2.155165 3.076836 2.866494 2.563622 3.412125 4.432229 0.000000 4.742827 2.181877 1.107628 2.760684 2.186962 2.854799 2.912123 3.111213 4.175583 2.976626 4.183773 3.073945 0.000000 5.085919 2.194367 1.105896 3.504535 2.186973 2.751275 3.483246 3.930584 3.505135 3.400884 4.747120 2.541601 1.776069 0.000000 5.681900 2.200255 3.501121 1.108690 3.946225 2.882384 3.339827 2.155662 3.711876 3.529345 4.535143 2.445701 3.818929 4.355986 0.000000 5.513199 2.194706 2.929490 1.110746 3.630233 2.731019 3.171885 2.144465 4.089243 2.771364 4.426827 3.078536 2.716570 3.885169 1.760561 0.000000 2.698230 3.521695 2.200730 3.948283 1.106186 4.760362 2.149346 3.329387 5.753013 5.302326 2.732885 3.778096 2.469465 2.606536 4.938903 4.366040 0.000000 3.107222 2.942679 2.193715 3.619041 1.109060 4.284805 2.149919 3.159985 4.907123 5.229603 2.954848 2.666059 3.095631 2.454585 4.348430 4.416237 1.759596 0.000000 3.885587 3.548869 3.959732 2.241549 3.525242 4.795660 2.132532 1.101705 5.865225 5.286074 2.622392 3.803470 4.104999 5.030533 2.506205 2.658594 4.211160 4.096511 0.000000 7.471426 2.855235 3.568768 4.237821 4.677045 2.174671 5.490618 5.319810 1.108303 3.246834 6.877057 2.587839 4.263068 3.143911 4.368324 4.744416 5.496166 4.521477 6.266710 0.000000 7.732314 2.868247 4.184918 3.706278 5.185678 2.175990 5.527980 4.955192 1.108183 3.251617 6.904385 2.554239 4.814145 4.211616 3.392271 4.230701 6.178767 5.123935 5.685962 1.775728 0.000000 8.660149 3.543451 4.511185 4.573234 5.844386 2.186194 6.441229 5.949101 1.103489 2.653006 7.900398 3.653057 4.872448 4.283456 4.523275 4.749469 6.663636 5.937304 6.774281 1.790604 1.791618 0.000000 8.427743 3.542987 4.192852 4.157915 5.692910 2.146572 6.153207 5.556648 2.756407 1.095862 7.604014 4.300298 3.965315 4.232192 4.409009 3.753766 6.311908 6.216879 6.316713 3.530122 3.534816 2.427695 0.000000 6.978247 2.788808 3.129808 3.016360 4.490941 2.155733 4.766124 4.193300 3.529834 1.097019 6.134503 3.840723 2.568850 3.549329 3.611228 2.343019 5.004377 5.263898 4.925791 4.186254 4.195066 3.749316 1.861655 0.000000 2.073871 4.943005 4.722888 4.113122 3.566065 6.410370 2.198498 2.604250 7.436111 6.990366 1.121512 5.014048 4.930867 5.662086 4.595334 4.597561 3.801624 3.953303 2.287744 7.555278 7.343302 8.440054 8.078332 6.570441 0.000000 2.8650180 0.5204847 0.4914885 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4240 LenP2D= 14934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.53D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.748370442235 -463.839083914842 -0.090713472607 -463.920162206723 -0.081078291881 -463.383693221892 0.536468984830 -463.955029131936 -0.571335910044 -464.008224759192 -0.053195627256 -464.009234713278 -0.001009954085 -464.009513297503 -0.000278584226 -464.009532670677 -0.000019373173 -464.009576544065 -0.000043873389 -464.009576398410 0.000000145656 -464.009576705271 -0.000000306861 -464.009576763217 -0.000000057946 -464.009576776534 -0.000000013317 -464.009576779028 -0.000000002494 -464.009576779047 -0.000000000019 -464.009576779047 0.000000000000 -464.009576779 17 4.622948838823e+02 -2.268373534644e+03 7.475789790491e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32257379e+00 -7.29979451e-01 1.90662201e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039873802 0.042771264 -0.000005856 -0.005788515 -0.000366178 -0.004158178 -0.008339669 0.001678046 -0.000859906 -0.008657440 -0.002114427 0.004769969 0.005527194 0.004545823 0.000040034 0.008904399 0.000056819 0.008441556 -0.013891414 0.009083677 -0.002940417 0.021912456 -0.013146534 0.001541395 0.005296268 0.000114729 -0.002620235 0.007195335 -0.001523801 -0.010769469 0.025603803 -0.024017574 0.000424897 -0.001646851 0.000579390 0.005896532 0.003633608 -0.002741267 -0.004940283 0.004066386 0.004161184 0.000980865 0.004104144 -0.006726975 0.002474184 0.006610764 -0.001327564 -0.006075459 -0.007485656 0.002715925 -0.000354308 -0.003826772 0.004769954 0.005410807 -0.006497774 -0.007290114 0.000019873 -0.001774218 0.005962877 0.006288993 -0.001146176 -0.003642701 0.007944155 0.005613274 0.000188194 -0.001805131 0.006678042 0.000236030 -0.002899563 -0.004263584 -0.001495487 -0.007008068 -0.001953801 -0.012471290 0.000203616 0.042771264 0.009791842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.018236503668 -464.018236677759 -0.000000174091 -464.018277388524 -0.000040710765 -464.018277465727 -0.000000077203 -464.018277445764 0.000000019963 -464.018277560878 -0.000000115114 -464.018277574169 -0.000000013291 -464.018277574298 -0.000000000129 -464.018277574312 -0.000000000015 -464.018277574321 -0.000000000008 -464.018277574 10 4.615687839349e+02 -2.248907293876e+03 7.382687790885e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 O O O O O O O O O O O O O O O O O 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 -18.755195 -9.976971 -9.929540 -9.920588 -9.917088 -9.914693 -9.914268 -9.901846 -9.900319 -9.895899 -9.888203 -0.943442 -0.780151 -0.735269 -0.685150 -0.681033 -0.621132 -0.592869 -0.563899 -0.528816 -0.484650 -0.466844 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13257 0.85913 0.97926 0.86310 1.23698 1.17945 0.93865 0.35607 0.31141 0.35690 1.17432 0.81407 0.71981 0.64142 0.86433 0.85183 0.90683 0.01199 0.02814 0.15498 1.17430 0.81421 0.72279 0.64271 0.85876 0.89431 0.90027 0.08429 0.19053 0.18988 1.17427 0.81416 0.72551 0.65746 0.86541 0.89170 0.91867 0.07615 0.13621 0.22785 1.17423 0.81418 0.72169 0.65536 0.87969 0.87952 0.92507 0.11092 0.13791 0.22043 1.17451 0.81402 0.75978 0.37352 0.88195 0.74609 0.90717 -0.20027 0.16759 -0.13425 1.17443 0.81401 0.75964 0.37673 0.90581 0.91564 0.75964 -0.14436 -0.17924 0.21781 1.17449 0.81399 0.75457 0.59227 0.91303 0.94501 0.70113 0.10694 0.10794 0.24477 1.17422 0.81428 0.72532 0.74128 0.90947 0.91482 0.89824 0.21730 0.22725 0.21450 1.17439 0.81422 0.74518 0.62112 0.92724 0.78470 0.91712 0.27786 0.30208 0.16835 1.17464 0.81394 0.79345 0.50890 0.90984 0.91403 0.66310 0.12788 0.13786 0.18690 0.51669 0.26847 0.51347 0.26882 0.51408 0.26415 0.50997 0.25684 0.50697 0.25247 0.50815 0.24199 0.50944 0.26070 0.51303 0.26976 0.50769 0.26477 0.50797 0.26618 0.51049 0.26031 0.51323 0.26744 0.51410 0.27348 0.51179 0.32401 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.213536 -0.167710 -0.472052 -0.487401 -0.519005 0.509906 0.399886 -0.354142 -0.836686 -0.732247 -0.230541 0.214838 0.217717 0.221761 0.233192 0.240564 0.249854 0.229855 0.217208 0.227541 0.225846 0.229204 0.219327 0.212417 0.164202 0.00000 1.43863875e+00 -7.34867595e-01 1.31717184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6567 -1.8678 0.3348 4.1197 -83.8314 -64.7992 -65.5898 7.6470 2.3903 0.4532 -12.4246 6.6076 5.8170 7.6470 2.3903 0.4532 78.2316 -5.4630 -3.1345 -13.2916 -27.8194 -1.2242 -4.4698 -0.1408 2.1301 2.8427 -2787.9017 -392.8396 -255.5924 129.1421 20.9697 9.2948 -10.5503 0.5377 -6.8984 -494.4316 -446.6040 -111.9948 -6.1988 10.7462 -11.1641 0 -464.0182776 3.755E-9 8.144E-5 -9.2373875,4.9125844,4.3248032,5.685323,1.7771198,0.3369495 C01 [X(C10H14O1)] 1.4386388 -0.7348676 0.1317172 @ 0.000096297 -0.000117269 -0.000001733 -0.000052792 -0.000278571 0.000071275 0.000113220 0.000111458 -0.000060970 0.000102711 0.000119242 -0.000075233 -0.000165932 0.000013547 0.000069739 -0.000133129 0.000083416 -0.000050168 0.000129130 0.000029089 -0.000003289 -0.000082142 -0.000051278 -0.000014130 0.000004810 0.000170685 0.000052094 0.000066742 -0.000120935 -0.000052033 -0.000293315 0.000236018 0.000016176 0.000035504 -0.000089276 0.000047244 0.000019852 -0.000030488 -0.000022389 0.000012983 0.000049582 0.000027925 0.000011675 0.000004753 0.000038532 -0.000046281 -0.000037403 -0.000001068 0.000038184 -0.000006136 -0.000016403 -0.000006091 0.000034487 0.000032472 0.000032090 -0.000043733 -0.000011110 -0.000003946 0.000018243 0.000021289 0.000008698 -0.000014645 -0.000009006 0.000038222 0.000027945 -0.000019291 0.000024465 0.000025297 -0.000012865 0.000015739 -0.000051946 -0.000042561 0.000033305 -0.000082080 0.000015505 136.1064 AuxInfo=1/0/N:10,9,8,5,4,3,11,6,7,2,1/CRV:1.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s6;s1s7;s2;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000016441 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,9,8,5,4,3,11,6,7,2,1/CRV:1.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s6;s1s7;s2;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11872.inp" -scrdir="/scratch/" chk=000016441-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 000016441 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000093 0.131051 0.034563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.813698e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.0514555663 138 320 138 41 41 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 25 25 25 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 0 136.1064 AuxInfo=1/0/N:10,9,8,5,4,3,11,6,7,2,1/CRV:1.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s6;s1s7;s2;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.198669 0.000000 4.436709 1.557020 0.000000 4.959662 1.555148 2.541141 0.000000 2.946084 2.561609 1.544783 3.026741 0.000000 6.690679 1.535153 2.571247 2.568406 3.931731 0.000000 2.427550 2.904813 2.538220 2.540738 1.517583 4.399783 0.000000 3.623838 2.552076 2.867467 1.509196 2.534338 3.906844 1.370779 0.000000 7.634346 2.588609 3.648252 3.719105 4.869654 1.517941 5.442179 5.006651 0.000000 7.343754 2.535799 3.189635 3.132154 4.652699 1.359921 5.060411 4.486958 2.516304 0.000000 1.263439 4.374160 3.899198 3.872379 2.583176 5.876486 1.477699 2.445306 6.882301 6.508653 0.000000 5.188408 1.110266 2.158910 2.161715 2.716556 2.155165 3.076836 2.866493 2.563622 3.412126 4.432229 0.000000 4.742828 2.181877 1.107628 2.760684 2.186963 2.854799 2.912124 3.111213 4.175583 2.976625 4.183773 3.073945 0.000000 5.085918 2.194366 1.105896 3.504535 2.186973 2.751275 3.483246 3.930583 3.505135 3.400884 4.747120 2.541602 1.776069 0.000000 5.681900 2.200256 3.501121 1.108690 3.946225 2.882384 3.339828 2.155662 3.711876 3.529344 4.535143 2.445701 3.818929 4.355987 0.000000 5.513198 2.194706 2.929490 1.110745 3.630232 2.731019 3.171885 2.144464 4.089243 2.771364 4.426826 3.078535 2.716570 3.885169 1.760560 0.000000 2.698229 3.521695 2.200730 3.948284 1.106187 4.760362 2.149346 3.329387 5.753013 5.302326 2.732884 3.778096 2.469466 2.606536 4.938903 4.366039 0.000000 3.107222 2.942679 2.193716 3.619041 1.109061 4.284805 2.149919 3.159985 4.907123 5.229603 2.954848 2.666059 3.095632 2.454585 4.348431 4.416237 1.759596 0.000000 3.885587 3.548869 3.959732 2.241550 3.525241 4.795660 2.132532 1.101706 5.865225 5.286074 2.622391 3.803470 4.104999 5.030533 2.506206 2.658594 4.211160 4.096511 0.000000 7.471426 2.855235 3.568767 4.237821 4.677045 2.174671 5.490618 5.319809 1.108303 3.246834 6.877057 2.587839 4.263067 3.143911 4.368324 4.744415 5.496166 4.521477 6.266710 0.000000 7.732314 2.868247 4.184917 3.706278 5.185678 2.175990 5.527980 4.955191 1.108182 3.251618 6.904385 2.554239 4.814144 4.211616 3.392271 4.230701 6.178766 5.123935 5.685962 1.775728 0.000000 8.660149 3.543451 4.511185 4.573234 5.844387 2.186195 6.441230 5.949100 1.103489 2.653007 7.900399 3.653057 4.872448 4.283457 4.523275 4.749470 6.663636 5.937304 6.774281 1.790604 1.791618 0.000000 8.427743 3.542987 4.192851 4.157915 5.692910 2.146572 6.153208 5.556647 2.756407 1.095862 7.604013 4.300298 3.965314 4.232192 4.409009 3.753767 6.311908 6.216879 6.316713 3.530122 3.534816 2.427695 0.000000 6.978247 2.788808 3.129807 3.016359 4.490941 2.155732 4.766124 4.193299 3.529835 1.097019 6.134502 3.840723 2.568850 3.549329 3.611227 2.343019 5.004377 5.263898 4.925791 4.186254 4.195066 3.749316 1.861656 0.000000 2.073871 4.943005 4.722887 4.113122 3.566064 6.410369 2.198498 2.604250 7.436111 6.990365 1.121511 5.014048 4.930867 5.662085 4.595334 4.597560 3.801623 3.953303 2.287744 7.555277 7.343301 8.440054 8.078332 6.570441 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:10,9,8,5,4,3,11,6,7,2,1/CRV:1.3,3.3,7.3,8.3,9.3,11.1/rA:25O1CCCCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s6;s6;s1s7;s2;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.8650179 0.5204847 0.4914885 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= 4465 NPrTT= 22428 LenC2= 4240 LenP2D= 14934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.53D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -463.771953981895 -463.853905548996 -0.081951567101 -463.902283882856 -0.048378333860 -463.498539627146 0.403744255710 -463.982814812145 -0.484275185000 -464.017649553067 -0.034834740921 -464.018172245180 -0.000522692113 -464.018236481539 -0.000064236359 -464.018253129502 -0.000016647963 -464.018295901739 -0.000042772237 -464.018294254990 0.000001646749 -464.018296144858 -0.000001889868 -464.018296146823 -0.000000001965 -464.018296174076 -0.000000027252 -464.018296175334 -0.000000001258 -464.018296175359 -0.000000000025 -464.018296175359 0.000000000000 -464.018296175 17 4.615687443228e+02 -2.248907221469e+03 7.382687254045e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.38D+02 1.20D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 8.68D+01 1.92D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 2.50D-01 5.80D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 9.59D-05 1.07D-03. 36 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 5.24D-09 6.77D-06. 4 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 1.80D-13 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.931 12.386 98.969 4.506 2.482 84.940 235.773 63.476 198.488 12.021 8.712 156.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT874.200S 2017-04-21T11:09:06.000+02:00 -18.75520 -9.97698 -9.92955 -9.92059 -9.91709 -9.91469 -9.91427 -9.90185 -9.90032 -9.89590 -9.88820 -0.94345 -0.78015 -0.73527 -0.68515 -0.68103 -0.62113 -0.59287 -0.56390 -0.52882 -0.48465 -0.46684 -0.43971 -0.42218 -0.40065 -0.39439 -0.38785 -0.37564 -0.36923 -0.35542 -0.35084 -0.34624 -0.33834 -0.32665 -0.32005 -0.29301 -0.29020 -0.27772 -0.23359 -0.21724 -0.19965 -0.09434 -0.02488 0.01081 0.07880 0.08589 0.09851 0.10342 0.11030 0.11459 0.12400 0.13703 0.14489 0.15587 0.15768 0.16209 0.16524 0.16757 0.17833 0.18720 0.19264 0.20294 0.21054 0.21956 0.22325 0.23816 0.24862 0.25659 0.27444 0.28083 0.29144 0.29308 0.32117 0.33356 0.34246 0.34497 0.35473 0.36368 0.37092 0.37853 0.39088 0.39561 0.41302 0.44592 0.45239 0.46011 0.46602 0.48545 0.49383 0.49979 0.52626 0.55037 0.55293 0.56700 0.59776 0.62536 0.65403 0.66829 0.72067 0.74277 0.75294 0.77773 0.85143 0.87865 0.89680 0.92385 0.94224 0.94281 0.96411 0.97685 0.99615 1.04763 1.05526 1.06942 1.08285 1.10827 1.12670 1.15517 1.18491 1.22399 1.23214 1.24383 1.25349 1.33371 1.42164 1.48708 1.67792 22.33220 22.45978 22.53259 22.58752 22.61466 22.61884 22.67418 22.68292 22.69703 22.72428 41.53466 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.213532 -0.167782 -0.471968 -0.487328 -0.518997 0.509995 0.399849 -0.354134 -0.836683 -0.732230 -0.230600 0.214823 0.217700 0.221723 0.233191 0.240546 0.249858 0.229857 0.217180 0.227532 0.225845 0.229198 0.219314 0.212421 0.164221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.213532 0.047041 -0.032545 -0.013591 -0.039282 0.509995 0.399849 -0.136954 -0.154108 -0.300495 -0.066379 0.00000 1.43995655e+00 7.07812843e-01 -2.28100257e-01 1.42931402e+02 1.23861621e+01 9.89691988e+01 4.50585855e+00 2.48185725e+00 8.49396811e+01 -21.0127 -7.7632 0.0003 0.0003 0.0006 10.3297 13.5704 55.8070 136.4467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.6099 55.7198 136.4411 145.1580 169.5271 197.8569 229.3979 275.9878 286.3006 316.9972 414.5432 432.4006 480.3324 512.8437 524.7822 568.4946 680.2921 707.3934 762.6776 788.9024 807.3432 890.8445 916.8041 928.6742 938.7615 971.7723 976.7571 993.0566 1001.6949 1047.8328 1054.1663 1070.4559 1118.9550 1136.8338 1172.4355 1206.5963 1229.3785 1253.7393 1299.6879 1307.1625 1313.6507 1330.9124 1361.9634 1369.8422 1392.3516 1394.6470 1427.3896 1439.4795 1455.6359 1460.9051 1467.0390 1473.5536 1596.6329 1650.2400 1667.8577 2854.9750 2959.2563 2960.8878 2968.3413 2978.2947 2989.9700 3010.8688 3032.5195 3036.4937 3054.0796 3082.0946 3084.9965 3088.9706 3187.2070 2.8670 4.4661 3.6117 3.5491 1.8772 1.1986 3.3993 3.9138 2.5552 1.9315 2.3901 2.3496 2.5238 2.8759 2.9509 3.9921 3.0095 1.1870 3.4041 1.5403 1.3949 2.8543 1.5037 1.3386 2.2138 1.7519 2.0431 2.1515 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