Gaussian 09 GINC-KIMIK2150 CBGUSER 000123526 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 171.55939999999998 0 1 AuxInfo=1/0/N:4,3,6,5,8,7,10,9,12,11,1,2/rA:33ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s1s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13822.inp" -scrdir="/scratch/" chk=000123526.chk nprocshared=12 mem=21GB #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 000123526 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 35 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 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 11 33 4 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 32 1.7784 1.422 0.9724 1.5302 1.5323 1.097 1.0971 1.5305 1.0966 1.0966 1.5308 1.0971 1.0968 1.5297 1.0969 1.0968 1.5296 1.0969 1.097 1.5297 1.0969 1.0967 1.5228 1.0976 1.0975 1.523 1.0971 1.0971 1.0941 1.0945 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 2 2 2 9 9 29 1 1 1 10 10 31 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 33 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 107.5711 113.3687 109.4401 109.0557 108.9049 109.0913 106.7684 111.2109 109.3836 109.5942 109.6467 109.7239 107.1934 113.2831 108.9763 109.2499 108.9903 109.3406 106.7946 111.3258 109.4921 109.6432 109.495 109.6299 107.1612 113.1723 109.0989 109.282 109.2716 109.0099 106.8083 111.348 109.4948 109.6211 109.4801 109.6519 107.1501 113.6665 109.5241 109.6885 109.0792 109.0946 105.4611 111.0823 109.5081 109.3998 109.715 109.9059 107.1446 108.7177 108.192 108.754 110.9744 111.5533 108.5671 110.4277 107.6989 107.6505 111.1783 111.1602 108.5879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 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 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 12 12 12 12 12 12 12 12 12 9 29 30 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 2 29 30 2 29 30 2 29 30 1 31 32 1 31 32 1 31 32 61.3899 -178.0014 -60.2562 -178.7244 -57.4682 59.7812 -56.9355 64.3208 -178.4298 59.5259 -179.2178 -61.9685 -176.9109 -55.4049 60.9369 61.0016 -177.4924 -61.1506 -55.1811 66.3249 -177.3333 178.6608 57.4476 -59.8546 57.5586 -63.6546 179.0433 -59.9206 178.8662 61.5641 177.6408 -60.48 55.9649 56.1427 178.0219 -65.5333 -60.2575 61.6217 178.0665 -178.6372 -57.4265 59.8509 -57.4256 63.7851 -178.9375 59.8704 -178.9189 -61.6415 178.4973 56.2163 -59.0795 56.7149 -65.5661 179.1381 -59.6741 178.0449 62.7491 178.5649 57.2234 -59.9266 57.3456 -63.9959 178.8541 -59.9412 178.7173 61.5673 179.2154 60.3393 -60.8632 -58.2582 -177.1343 61.6632 56.4651 -62.411 176.3865 179.4444 -61.0694 60.0304 -59.3353 60.1509 -178.7493 58.2325 177.7188 -61.1814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 7021 NPrTT= 33725 LenC2= 5783 LenP2D= 18553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.22D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00354 0.00361 0.00364 0.00369 0.00373 0.00374 0.00454 0.00462 0.01190 0.03459 0.03466 0.03468 0.03480 0.03484 0.03549 0.03593 0.03703 0.04461 0.04796 0.04804 0.04809 0.04817 0.04819 0.04839 0.04876 0.04910 0.05276 0.05643 0.06009 0.08130 0.08312 0.08368 0.08417 0.08421 0.08431 0.08433 0.08441 0.12046 0.12051 0.12188 0.12251 0.12267 0.12276 0.12279 0.12284 0.12302 0.14020 0.14679 0.16000 0.16888 0.19155 0.21334 0.21903 0.21907 0.21908 0.21921 0.21928 0.21997 0.22161 0.22269 0.25218 0.29227 0.29257 0.29387 0.29415 0.29451 0.29491 0.30084 0.30299 0.31811 0.33620 0.33972 0.33995 0.34005 0.34005 0.34008 0.34015 0.34020 0.34029 0.34035 0.34035 0.34043 0.34048 0.34053 0.34061 0.34205 0.34299 0.34327 0.34436 0.35187 0.43546 0.52565 RFO step: Lambda=-9.43919343D-07. 1 2 3 0.00179141 0.00000318 0.00000000 0.00000217 0.00000092 0.00000092 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 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 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 3.58521 2.78504 1.87267 2.92004 2.91999 2.09800 2.09777 2.91962 2.09814 2.09801 2.92063 2.09735 2.09807 2.92163 2.09722 2.09722 2.92202 2.09852 2.09748 2.92858 2.09749 2.09746 2.90868 2.10014 2.09288 2.88776 2.09140 2.09140 2.08530 2.10257 2.08089 2.08087 1.89442 1.97571 1.90767 1.90741 1.90753 1.90737 1.85422 1.97595 1.90695 1.90698 1.90793 1.90786 1.85421 1.97580 1.90818 1.90759 1.90663 1.90732 1.85440 1.97396 1.90840 1.90850 1.90705 1.90712 1.85503 1.97431 1.90560 1.90636 1.91251 1.90722 1.85395 1.96260 1.90628 1.90623 1.91404 1.91409 1.85762 1.96427 1.90677 1.92024 1.90946 1.89694 1.86341 1.94312 1.91590 1.91583 1.91036 1.91038 1.86667 1.97005 1.81576 1.93300 1.93038 1.92273 1.88787 1.93427 1.83229 1.83251 1.96538 1.96527 1.92496 1.04671 3.14013 -1.11844 -3.14004 -1.00933 1.01249 -1.00949 1.12123 -3.14014 1.01298 -3.13949 -1.11767 3.14147 -1.01188 1.01118 1.01083 3.14066 -1.11945 -1.01153 1.11830 3.14137 -3.13964 1.01427 -1.01019 1.01338 -1.11590 -3.14036 -1.00947 -3.13875 1.11997 -3.14023 -1.00573 1.01469 1.01226 -3.13642 -1.11601 -1.00979 1.12471 -3.13806 3.14072 -1.01344 1.01166 -1.01243 1.11660 -3.14149 1.01050 3.13953 -1.11856 3.13926 1.01459 -1.02571 1.00862 -1.11605 3.12683 -1.01614 -3.14080 1.10208 3.14083 1.02275 -1.02430 1.01621 -1.10187 3.13427 -1.01777 -3.13585 1.10029 3.10521 1.07901 -1.00719 -1.05484 -3.08103 1.11595 0.97376 -1.05243 -3.13863 3.14145 -1.09518 1.09469 -1.02043 1.02613 -3.06718 1.02022 3.06677 -1.02654 0.00011 -0.00008 -0.00015 0.00006 0.00004 -0.00004 -0.00002 0.00007 -0.00006 -0.00007 -0.00005 0.00000 -0.00004 0.00003 -0.00005 -0.00006 0.00002 -0.00004 -0.00002 0.00014 -0.00004 -0.00005 -0.00007 0.00006 0.00002 -0.00006 -0.00001 -0.00001 0.00003 -0.00008 0.00000 0.00000 0.00026 0.00005 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00020 -0.00005 -0.00003 -0.00006 -0.00008 0.00001 0.00011 -0.00005 -0.00004 -0.00002 -0.00003 0.00003 -0.00008 0.00015 0.00001 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00009 -0.00010 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00006 -0.00005 0.00000 0.00009 -0.00002 0.00003 0.00003 -0.00008 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00130 0.00011 -0.00009 -0.00008 -0.00007 -0.00008 -0.00007 -0.00011 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 0.00004 -0.00009 -0.00008 0.00007 -0.00009 -0.00009 -0.00008 -0.00012 -0.00011 -0.00028 -0.00010 -0.00010 -0.00013 -0.00014 -0.00015 -0.00015 -0.00025 0.00004 0.00004 -0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00006 -0.00006 0.00002 -0.00006 0.00002 0.00002 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00012 0.00002 -0.00004 -0.00007 -0.00009 0.00005 0.00002 0.00001 0.00003 -0.00007 0.00000 0.00002 0.00002 -0.00004 -0.00011 0.00001 0.00016 -0.00004 0.00011 -0.00011 -0.00010 0.00001 0.00004 0.00005 -0.00006 -0.00013 -0.00013 -0.00002 0.00025 0.00007 -0.00031 -0.00050 -0.00050 0.00039 0.00041 0.00038 -0.00101 -0.00115 -0.00120 -0.00042 -0.00043 -0.00046 -0.00039 -0.00040 -0.00043 -0.00039 -0.00040 -0.00043 -0.00023 -0.00031 -0.00031 -0.00029 -0.00038 -0.00038 -0.00027 -0.00035 -0.00035 0.00003 0.00007 0.00007 0.00006 0.00011 0.00010 0.00005 0.00009 0.00009 0.00022 0.00022 0.00028 0.00031 0.00031 0.00036 0.00031 0.00031 0.00036 0.00006 -0.00002 0.00003 0.00004 -0.00004 0.00001 0.00001 -0.00007 -0.00002 0.00066 0.00067 0.00081 0.00061 0.00061 0.00075 0.00063 0.00064 0.00078 0.00021 0.00021 0.00027 0.00024 0.00024 0.00030 0.00026 0.00025 0.00032 0.00041 0.00062 0.00039 0.00038 0.00059 0.00036 0.00041 0.00063 0.00039 0.00024 -0.00034 0.00081 0.00017 -0.00040 0.00074 0.00026 -0.00032 0.00083 0.00025 -0.00033 -0.00030 0.00019 0.00012 -0.00009 -0.00003 0.00025 -0.00015 -0.00018 -0.00020 0.00003 -0.00009 0.00010 -0.00011 -0.00016 0.00000 -0.00009 -0.00002 0.00043 -0.00009 -0.00013 -0.00021 0.00024 0.00010 -0.00014 0.00002 0.00001 0.00011 -0.00020 0.00005 0.00004 0.00150 0.00013 -0.00021 0.00012 -0.00009 -0.00008 0.00012 -0.00038 0.00008 -0.00002 -0.00014 0.00012 0.00040 -0.00016 0.00006 -0.00012 0.00016 0.00001 0.00007 -0.00021 -0.00005 -0.00008 -0.00004 0.00001 0.00041 -0.00022 0.00013 0.00019 -0.00014 -0.00009 0.00015 -0.00036 0.00000 0.00010 -0.00004 -0.00005 0.00039 0.00107 -0.00003 0.00002 -0.00015 -0.00048 -0.00052 0.00043 -0.00039 -0.00025 0.00002 0.00003 0.00014 -0.00037 0.00165 -0.00032 -0.00005 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-0.00008 -0.00009 -0.00003 -0.00034 -0.00010 -0.00011 0.00125 0.00017 -0.00017 0.00009 -0.00011 -0.00011 0.00012 -0.00037 0.00004 -0.00003 -0.00013 0.00014 0.00039 -0.00010 0.00000 -0.00010 0.00010 0.00003 0.00009 -0.00021 -0.00005 -0.00004 -0.00008 0.00002 0.00039 -0.00010 0.00015 0.00015 -0.00021 -0.00017 0.00020 -0.00034 0.00000 0.00013 -0.00011 -0.00005 0.00042 0.00109 -0.00007 -0.00009 -0.00014 -0.00031 -0.00057 0.00054 -0.00050 -0.00034 0.00003 0.00008 0.00019 -0.00043 0.00152 -0.00045 -0.00007 -0.00036 -0.00011 -0.00043 -0.00040 -0.00050 0.00042 0.00057 0.00020 -0.00671 -0.00607 -0.00558 -0.00028 -0.00067 -0.00019 -0.00042 -0.00081 -0.00033 -0.00032 -0.00071 -0.00023 0.00015 0.00021 0.00025 0.00033 0.00038 0.00043 0.00031 0.00036 0.00041 -0.00176 -0.00148 -0.00191 -0.00147 -0.00120 -0.00162 -0.00195 -0.00167 -0.00209 -0.00042 -0.00066 -0.00024 -0.00042 -0.00065 -0.00024 -0.00059 -0.00083 -0.00041 0.00138 0.00101 0.00159 0.00113 0.00075 0.00133 0.00156 0.00119 0.00177 0.00174 0.00124 0.00202 0.00177 0.00127 0.00205 0.00174 0.00124 0.00202 -0.00007 -0.00012 0.00015 0.00024 0.00019 0.00046 -0.00017 -0.00022 0.00005 0.00269 0.00111 0.00152 0.00324 0.00165 0.00207 0.00230 0.00072 0.00113 0.00064 0.00011 0.00119 0.00038 -0.00015 0.00093 0.00067 0.00014 0.00122 3.58676 2.78482 1.87228 2.92015 2.92004 2.09783 2.09766 2.91977 2.09792 2.09776 2.92036 2.09731 2.09791 2.92167 2.09704 2.09699 2.92207 2.09835 2.09738 2.92907 2.09731 2.09724 2.90838 2.10025 2.09287 2.88734 2.09132 2.09130 2.08527 2.10224 2.08080 2.08077 1.89568 1.97588 1.90750 1.90750 1.90742 1.90726 1.85435 1.97558 1.90700 1.90695 1.90780 1.90801 1.85460 1.97570 1.90817 1.90749 1.90672 1.90734 1.85449 1.97375 1.90836 1.90846 1.90697 1.90714 1.85543 1.97421 1.90575 1.90652 1.91230 1.90705 1.85416 1.96225 1.90628 1.90636 1.91392 1.91404 1.85803 1.96537 1.90670 1.92015 1.90931 1.89662 1.86284 1.94365 1.91540 1.91548 1.91039 1.91046 1.86686 1.96962 1.81728 1.93256 1.93031 1.92238 1.88775 1.93384 1.83188 1.83201 1.96580 1.96584 1.92517 1.04000 3.13406 -1.12402 -3.14032 -1.00999 1.01230 -1.00991 1.12042 -3.14048 1.01266 -3.14020 -1.11790 -3.14156 -1.01168 1.01144 1.01116 3.14105 -1.11902 -1.01123 1.11866 -3.14141 -3.14140 1.01279 -1.01210 1.01191 -1.11709 3.14121 -1.01142 -3.14042 1.11788 -3.14065 -1.00638 1.01444 1.01184 -3.13708 -1.11625 -1.01038 1.12389 -3.13847 -3.14108 -1.01243 1.01324 -1.01130 1.11735 -3.14016 1.01207 3.14072 -1.11679 3.14100 1.01583 -1.02369 1.01039 -1.11478 3.12888 -1.01440 -3.13957 1.10410 3.14076 1.02263 -1.02415 1.01645 -1.10168 3.13473 -1.01793 -3.13606 1.10034 3.10790 1.08012 -1.00567 -1.05160 -3.07938 1.11802 0.97607 -1.05171 -3.13750 -3.14110 -1.09507 1.09588 -1.02005 1.02598 -3.06626 1.02089 3.06691 -1.02532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000044 0.007912 0.001791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.880497e-06 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 11 33 4 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 32 1.8972 1.4738 0.991 1.5452 1.5452 1.1102 1.1101 1.545 1.1103 1.1102 1.5455 1.1099 1.1103 1.5461 1.1098 1.1098 1.5463 1.1105 1.1099 1.5497 1.1099 1.1099 1.5392 1.1113 1.1075 1.5281 1.1067 1.1067 1.1035 1.1126 1.1012 1.1012 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 11 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 2 2 2 9 9 29 1 1 1 10 10 31 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 33 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 108.5425 113.1996 109.3016 109.2865 109.2931 109.284 106.2392 113.2134 109.2603 109.2621 109.3163 109.3126 106.2384 113.2048 109.3305 109.2967 109.2418 109.2812 106.2494 113.0993 109.3435 109.3489 109.2658 109.2701 106.2855 113.1198 109.1828 109.2266 109.5787 109.2756 106.2237 112.4486 109.2217 109.2188 109.6662 109.6694 106.4337 112.5446 109.2501 110.0214 109.4037 108.6866 106.7656 111.3323 109.773 109.7688 109.4554 109.457 106.9521 112.8757 104.0353 110.7529 110.6028 110.1645 108.1669 110.8254 104.9824 104.9951 112.6081 112.6014 110.2923 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-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 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 33 33 33 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 11 11 11 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 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 12 12 12 12 12 12 12 12 9 29 30 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 2 29 30 2 29 30 2 29 30 1 31 32 1 31 32 1 31 59.9721 179.9159 -64.082 -179.9112 -57.8302 58.0113 -57.8394 64.2416 -179.9169 58.0397 -179.8793 -64.0378 -180.0071 -57.9767 57.9365 57.9164 179.9468 -64.14 -57.9566 64.0737 -180.013 -179.8878 58.1135 -57.8796 58.0624 -63.9362 180.0706 -57.8386 -179.8372 64.1696 -179.9218 -57.6239 58.1373 57.9984 -179.7038 -63.9426 -57.8567 64.4412 -179.7976 -180.05 -58.0658 57.9638 -58.0078 63.9764 -179.994 57.8977 179.8818 -64.0885 179.8662 58.1317 -58.769 57.7896 -63.9449 179.1543 -58.2204 -179.9548 63.1444 179.9561 58.5991 -58.6879 58.2244 -63.1326 179.5804 -58.3137 -179.6707 63.0422 177.9152 61.8229 -57.7078 -60.4376 -176.53 63.9394 55.7926 -60.2998 -179.8304 -180.0082 -62.7493 62.7212 -58.4662 58.7928 -175.7368 58.4541 175.7131 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 171.55939999999998 AuxInfo=1/0/N:4,3,6,5,8,7,10,9,12,11,1,2/rA:33ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s1s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.036736 0.000000 7.763850 6.292099 0.000000 6.580132 7.505156 1.530236 0.000000 9.109941 4.948120 1.532253 2.559193 0.000000 5.239769 8.803000 2.525654 1.530542 3.908045 0.000000 10.320819 3.778096 2.558430 3.927664 1.530829 5.083681 0.000000 4.102415 10.031899 3.886127 2.526907 5.085439 1.529656 6.412033 0.000000 11.648467 2.393893 3.925827 5.112030 2.554583 6.420980 1.529597 7.638633 0.000000 2.715382 11.321734 5.051757 3.887194 6.400012 2.526549 7.609874 1.529705 8.934298 0.000000 12.875365 1.422021 5.113431 6.444112 3.921135 7.638516 2.555077 8.951264 1.522761 10.164813 0.000000 1.778442 12.548430 6.364244 5.043524 7.601097 3.877806 8.910089 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2.186828 10.408912 1.103493 11.737914 5.498220 5.198035 7.063654 6.833472 4.457419 4.805200 7.984541 7.779493 3.175228 2.617096 9.487818 9.315031 3.098727 2.510550 10.512834 10.357920 0.000000 13.162586 2.138238 5.271573 6.680507 4.248540 7.811674 2.804430 9.193239 2.188107 10.364165 1.112634 11.697470 5.150867 5.448910 6.805386 7.034526 4.784961 4.443789 7.732809 7.933052 2.575150 3.125599 9.284171 9.451111 2.545736 3.093601 10.311402 10.462859 1.794787 0.000000 2.427376 12.927217 6.721979 5.319595 7.862015 4.280506 9.239088 2.845988 10.422568 2.200344 11.769986 1.101161 6.840386 7.070375 5.206355 5.504063 7.988822 7.784941 4.461129 4.807760 9.321861 9.495951 2.627261 3.181462 10.364050 10.536986 2.530962 3.101735 12.017833 11.844924 0.000000 2.427552 12.920668 6.721182 5.319200 7.861464 4.280703 9.238302 2.845661 10.422307 2.200254 11.770011 1.101151 7.070084 6.838575 5.505648 5.203927 7.785020 7.988104 4.808003 4.462123 9.491108 9.324064 3.179914 2.627701 10.518300 10.383273 3.101668 2.531027 11.880113 11.978851 1.807244 0.000000 14.484242 0.990973 6.593500 7.746891 5.194534 9.119101 4.134848 10.311935 2.694319 11.663771 2.020631 12.845352 6.724564 6.920587 7.692150 7.865848 5.368912 5.114630 9.215556 9.359600 4.346399 4.637521 10.270903 10.399468 2.539198 3.002665 11.744649 11.857900 2.875720 2.424240 12.897269 13.001823 0.000000 6.8828115 0.1108242 0.1098550 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= 152 152 152 153 153 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 33725 LenC2= 5732 LenP2D= 18321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.28D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 151 152 152 152 152 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -927.869338989791 -927.968463019249 -0.099124029458 -928.197609032089 -0.229146012840 -928.197980279866 -0.000371247777 -928.203660266297 -0.005679986431 -928.203698508589 -0.000038242292 -928.203705134177 -0.000006625588 -928.204098080898 -0.000392946721 -928.204098178007 -0.000000097109 -928.204098175930 0.000000002077 -928.204098212554 -0.000000036623 -928.204098212788 -0.000000000234 -928.204098212824 -0.000000000036 -928.204098213 13 9.251769311910e+02 -3.647523281440e+03 1.061452849044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248776. IVT= 108376 IEndB= 108376 NGot= 2818572288 MDV= 2712823533 LenX= 2712823533 LenY= 2712794192 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21259867e-01 -3.94246843e-01 5.36177106e-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 17 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 1 1 1 1 1 1 1 0.037673235 0.022002892 0.000233841 -0.031372203 -0.006057887 -0.016220733 -0.004135598 -0.004555055 -0.000103705 -0.002771518 0.008837310 0.000687936 0.000555895 0.002863042 -0.001734236 -0.000080931 -0.009878167 0.000112666 0.000264471 -0.002458126 0.001253466 0.001768006 0.006378803 0.000255318 0.009023146 0.004222058 -0.001394361 0.000254117 -0.005383511 -0.000129702 0.015619044 0.002345977 0.001240379 -0.027005244 -0.014966363 -0.000508189 0.000958656 0.005621218 0.005937320 -0.000051371 0.005409845 -0.006095159 0.000470634 -0.005516034 0.005977243 -0.000081100 -0.005310556 -0.005900389 -0.000316017 -0.005961947 -0.005783367 -0.000221610 -0.005421680 0.006401389 0.000054317 0.005100331 0.005710656 -0.000029084 0.005109048 -0.005741713 0.000460671 0.006396604 0.006030339 0.000579928 0.005316831 -0.006130976 -0.000851885 -0.005409287 0.005908019 -0.000586846 -0.005363212 -0.005908938 -0.000056364 -0.004608867 0.008405025 -0.001874696 -0.002526807 -0.006332399 0.001060772 0.004119955 0.004868968 0.001562222 0.004029194 -0.004898890 -0.002762544 0.002017854 -0.005435548 0.005548856 0.010645174 0.007848646 -0.000316826 -0.002991399 0.004488687 -0.000163116 -0.003212421 -0.004381810 -0.003177017 -0.010794820 0.011340216 0.037673235 0.008032601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.215812396802 -928.215844682665 -0.000032285863 -928.215844238123 0.000000444542 -928.215845341628 -0.000001103505 -928.215845358900 -0.000000017272 -928.215845363729 -0.000000004830 -928.215845363798 -0.000000000069 -928.215845363808 -0.000000000009 -928.215845363802 0.000000000005 -928.215845364 9 9.243484874308e+02 -3.619494554510e+03 1.047966451917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248776. IVT= 108376 IEndB= 108376 NGot= 2818572288 MDV= 2712823533 LenX= 2712823533 LenY= 2712794192 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.677695 -18.753598 -9.952495 -9.939080 -9.906400 -9.903340 -9.896972 -9.896773 -9.895264 -9.894199 -9.893821 -9.893008 -9.156417 -6.982017 -6.968631 -6.968470 -0.918497 -0.766914 -0.738121 -0.722155 -0.695297 -0.660786 -0.620731 -0.580108 -0.547808 -0.531148 -0.520067 -0.518695 -0.446994 -0.442650 -0.428086 -0.411480 -0.391429 -0.390693 -0.386591 -0.372997 -0.364312 -0.355835 -0.338547 -0.334500 -0.323826 -0.312785 -0.309112 -0.296880 -0.293686 -0.286407 -0.284549 -0.281818 -0.279888 -0.262147 -0.244242 -0.243529 -0.212422 -0.021729 0.041921 0.075547 0.078978 0.080602 0.085854 0.101973 0.104130 0.118899 0.127824 0.131734 0.132677 0.145859 0.147901 0.150862 0.166394 0.170111 0.173917 0.177009 0.180545 0.183922 0.187942 0.189384 0.191239 0.195203 0.216411 0.221814 0.225506 0.228451 0.233277 0.237955 0.256450 0.258559 0.281545 0.289115 0.294643 0.296374 0.300565 0.305860 0.311667 0.318756 0.331300 0.348198 0.353893 0.368199 0.370376 0.390145 0.396415 0.413376 0.416345 0.448222 0.453667 0.454606 0.472113 0.489244 0.502390 0.513089 0.518661 0.529159 0.543600 0.581645 0.634170 0.663547 0.707079 0.717920 0.745883 0.760041 0.813404 0.828515 0.845374 0.855374 0.890220 0.930979 0.941344 0.960808 0.961695 0.973809 0.982574 0.988078 1.005797 1.011410 1.018478 1.028134 1.076019 1.094917 1.103118 1.112317 1.121366 1.138027 1.152627 1.160379 1.165235 1.167905 1.171787 1.199992 1.264808 1.305717 1.353640 1.444694 1.538849 1.647817 5.913089 5.914957 5.934890 8.695214 22.458562 22.508472 22.547695 22.575933 22.604710 22.630492 22.650582 22.667294 22.679249 22.684832 41.488294 217.572705 137.017126 29.119178 15.958248 15.960066 15.957671 15.958226 15.958134 15.958372 15.957344 15.958122 15.958214 15.957977 21.398280 20.479885 20.497284 20.497509 2.544880 2.096635 1.425397 1.555651 1.622434 1.658128 1.675027 1.656808 1.528929 1.271134 1.274325 1.203504 1.201511 0.915119 1.016954 1.034878 1.169029 1.160899 1.161780 1.380802 1.130679 1.356608 1.322028 1.201577 1.540430 1.286290 1.186141 1.203429 1.148078 1.174481 1.200421 1.562405 1.008028 1.897963 2.296360 2.290384 2.223481 2.433195 1.434527 0.989454 0.988147 1.069599 1.035670 1.180733 1.081571 1.204421 1.190664 1.187022 1.345885 1.229142 0.869665 1.224543 1.294772 1.344678 1.177847 1.363878 1.127009 1.314589 1.088358 1.174522 1.276223 1.216780 1.488790 1.171826 1.507378 1.583044 1.430796 1.684256 1.439481 1.493636 1.089638 1.863091 1.193158 1.052552 1.020382 1.275414 1.282931 1.570195 1.939695 1.406428 1.633991 1.688581 1.749518 1.659059 1.468059 2.513509 2.405716 2.211659 2.180479 1.575247 2.494256 2.811102 2.855469 1.283419 1.499146 2.413746 1.162525 2.230094 2.864613 2.537759 2.621420 3.224935 2.542966 2.625089 2.327751 3.086438 3.138571 3.086866 3.027913 3.032139 3.162443 3.109269 2.536848 3.013351 3.138954 2.653126 3.110179 3.077600 2.485700 3.423662 2.513508 2.716429 2.490475 2.584990 2.549821 2.542717 2.736447 2.570219 2.545894 2.578060 2.589939 2.624738 2.709222 2.854572 2.787673 2.852482 2.922173 4.587213 16.521816 16.528838 16.567761 34.774085 57.414470 57.412024 57.411014 57.409154 57.404667 57.396683 57.385746 57.378283 57.375909 57.370898 105.851507 561.742393 9.243484874308D+02 PT746.200S 2017-08-27T08:57:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl 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 H H H H H H H -0.026207 -0.418136 -0.393321 -0.401037 -0.388631 -0.390056 -0.383525 -0.388486 -0.414421 -0.328723 -0.348467 -0.653596 0.200532 0.200118 0.201330 0.204618 0.198480 0.199586 0.202855 0.205477 0.195621 0.200569 0.199739 0.203304 0.187784 0.225488 0.222972 0.223934 0.218672 0.187732 0.261415 0.261788 0.332591 0.00000 -9.90334 -9.89697 -9.89677 -9.89526 -9.89420 -9.89382 -9.89301 -9.15642 -6.98202 -6.96863 -6.96847 -0.91850 -0.76691 -0.73812 -0.72215 -0.69530 -0.66079 -0.62073 -0.58011 -0.54781 -0.53115 -0.52007 -0.51869 -0.44699 -0.44265 -0.42809 -0.41148 -0.39143 -0.39069 -0.38659 -0.37300 -0.36431 -0.35583 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|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 0.74382 1.22405 0.97395 1.01223 1.07984 0.92907 1.78848 1.79616 1.80289 0.22897 0.22840 0.22793 0.73562 0.83329 0.91846 0.71594 0.85804 0.98727 1.13238 0.85947 0.94890 0.90564 1.11421 1.16179 1.15355 0.40592 0.38318 0.37293 1.17431 0.81422 0.72350 0.61988 0.85824 0.87800 0.91575 0.04825 0.14178 0.20892 1.17431 0.81421 0.72354 0.61982 0.85825 0.87810 0.91558 0.04878 0.14247 0.20732 1.17431 0.81422 0.72382 0.61867 0.85726 0.87772 0.91628 0.04484 0.14088 0.20748 1.17431 0.81422 0.72390 0.62047 0.85519 0.87813 0.91834 0.04530 0.13884 0.21004 1.17430 0.81424 0.72288 0.62135 0.85530 0.87989 0.91764 0.04584 0.14423 0.19336 1.17431 0.81423 0.72359 0.62402 0.85162 0.88060 0.91887 0.05068 0.14166 0.19529 1.17431 0.81421 0.72624 0.60955 0.85925 0.88002 0.91961 0.06094 0.15006 0.20416 1.17429 0.81425 0.72604 0.59837 0.84182 0.88446 0.93578 0.01178 0.13031 0.19990 1.17444 0.81422 0.74262 0.60878 0.75363 0.85571 0.96348 0.05770 0.10848 0.25116 1.17448 0.81408 0.73267 0.78576 0.74774 0.85500 0.97150 0.08047 0.15298 0.28829 0.51367 0.29198 0.51363 0.29063 0.51368 0.29224 0.51364 0.29118 0.51357 0.28988 0.51366 0.29385 0.51349 0.28903 0.51345 0.28861 0.51330 0.29554 0.51313 0.29112 0.51326 0.29111 0.51324 0.29067 0.51297 0.30155 0.51176 0.27017 0.51144 0.26787 0.51142 0.26761 0.51691 0.26693 0.51508 0.30240 0.51175 0.22881 0.51174 0.22863 0.49145 0.17966 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 Cl 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 H H H H H H H -0.084407 -0.437977 -0.382849 -0.382393 -0.375480 -0.378742 -0.369039 -0.374887 -0.398338 -0.316995 -0.330224 -0.602978 0.194353 0.195738 0.194081 0.195180 0.196557 0.192493 0.197480 0.197935 0.191162 0.195744 0.195634 0.196089 0.185484 0.218075 0.220692 0.220968 0.216165 0.182516 0.259441 0.259632 0.328890 0.00000 -3.27525062e-01 -4.90466794e-01 5.33411383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8325 -1.2466 1.3558 2.0212 -136.4461 -82.5555 -80.8278 -5.5290 -9.9372 -1.5320 -36.5030 17.3876 19.1154 -5.5290 -9.9372 -1.5320 -202.7094 -9.8536 -0.1828 -53.0637 -64.0508 74.9225 -55.4030 -4.1447 0.6202 11.2154 -15509.1320 -283.1559 -150.9989 -165.1841 -513.6279 -52.2711 0.6597 14.1336 0.1163 -1863.9195 -1842.7466 -62.1595 -78.0010 -0.7587 -21.4262 0 -928.2158454 2.815E-9 9.266E-5 -27.1390856,12.9272887,14.2117968,-4.1107007,-7.388085,-1.1390115 C01 [X(C10H21Cl1O1)] -0.3275251 -0.4904668 0.5334114 @ 0.000088813 0.000065538 -0.000000498 0.000174666 0.000008619 0.000435828 0.000005538 0.000094853 -0.000000979 -0.000008431 -0.000226025 0.000001315 -0.000110940 -0.000024170 0.000007645 0.000045900 0.000228790 0.000007281 0.000155138 -0.000021948 0.000021166 -0.000139637 -0.000190034 0.000003038 -0.000008833 0.000298646 0.000031054 0.000200222 0.000018825 0.000000291 -0.000274928 -0.000109839 -0.000223323 -0.000110773 0.000020694 -0.000004458 0.000005983 -0.000044292 -0.000012051 -0.000014177 -0.000013003 0.000015554 0.000018300 0.000052936 -0.000034032 -0.000011609 0.000071618 0.000026775 0.000005920 -0.000000651 0.000000838 0.000009041 0.000033489 -0.000022930 -0.000002182 -0.000048347 -0.000019421 -0.000005319 -0.000073021 0.000022765 -0.000016463 -0.000043130 -0.000014350 -0.000018911 -0.000008237 0.000016846 -0.000000068 0.000041003 -0.000019866 0.000012728 0.000062168 0.000016668 -0.000019207 -0.000069434 0.000023491 -0.000028859 -0.000022513 -0.000001131 -0.000022008 -0.000026316 0.000012830 -0.000015858 -0.000023061 -0.000002444 0.000145061 0.000060109 0.000000785 0.000009826 -0.000040101 -0.000064735 -0.000010734 -0.000019237 -0.000011040 0.000006371 -0.000009568 0.000007611 -0.000064571 -0.000044358 -0.000220527 171.55939999999998 AuxInfo=1/0/N:4,3,6,5,8,7,10,9,12,11,1,2/rA:33ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s1s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000123526 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H21ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:4,3,6,5,8,7,10,9,12,11,1,2/rA:33ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s1s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14941.inp" -scrdir="/scratch/" chk=000123526-Freq.chk nprocshared=8 mem=21GB #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 000123526 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 35 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 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000438 0.000093 0.020693 0.004708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.525602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.9637757191 170 384 170 53 53 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 33 33 33 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 0 171.55939999999998 AuxInfo=1/0/N:4,3,6,5,8,7,10,9,12,11,1,2/rA:33ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s1s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.389549 0.000000 7.976478 6.429818 0.000000 6.768730 7.670257 1.545219 0.000000 9.325168 5.090388 1.545194 2.580018 0.000000 5.397900 8.995553 2.580058 1.544995 3.962337 0.000000 10.556086 3.882766 2.580356 3.962761 1.545532 5.160413 0.000000 4.242744 10.249261 3.962227 2.579064 5.159081 1.546059 6.505752 0.000000 11.891986 2.510944 3.962886 5.160006 2.579989 6.506149 1.546266 7.739067 0.000000 2.827731 11.561846 5.153324 3.958718 6.500970 2.573288 7.733675 1.549737 9.064792 0.000000 13.121653 1.473783 5.146496 6.493396 3.950703 7.726549 2.566147 9.056600 1.539206 10.299798 0.000000 1.897213 12.790845 6.467481 5.120693 7.700710 3.924829 9.031639 2.541629 10.280696 1.528135 11.589306 0.000000 8.035204 6.611536 1.110211 2.180451 2.180320 2.808276 2.808901 4.251122 4.250840 5.269889 5.262961 6.648618 0.000000 8.035071 6.600246 1.110090 2.180165 2.180112 2.809559 2.809024 4.250690 4.251657 5.269940 5.264887 6.648129 1.775996 0.000000 6.964097 7.758076 2.179974 1.110288 2.807448 2.180503 4.249748 2.808597 5.276026 4.250656 6.671828 5.240750 2.536374 3.095600 0.000000 6.962134 7.750001 2.179945 1.110219 2.808868 2.180404 4.250763 2.806754 5.278265 4.248897 6.674518 5.238760 3.095800 2.534690 1.776152 0.000000 9.467595 5.208550 2.180550 2.809529 1.109871 4.251563 2.179699 5.277555 2.807760 6.682711 4.240778 7.780742 3.096022 2.535718 3.131355 2.581143 0.000000 9.466850 5.223814 2.180395 2.808832 1.110250 4.250004 2.180491 5.276931 2.807417 6.681841 4.239475 7.780178 2.536059 3.095859 2.578647 3.132909 1.775972 0.000000 5.482773 9.127988 2.810862 2.180493 4.251693 1.109801 5.280432 2.180420 6.686962 2.798059 7.806600 4.214456 2.581948 3.136168 2.535349 3.096116 4.787068 4.443222 0.000000 5.482128 9.119486 2.809116 2.180565 4.251495 1.109803 5.279373 2.180477 6.687251 2.797254 7.806985 4.214423 3.131013 2.581494 3.096263 2.536924 4.446075 4.785597 1.775977 0.000000 10.595926 4.181777 2.805070 4.247490 2.179394 5.273833 1.110491 6.681675 2.185165 7.807337 2.796908 9.158054 2.575729 3.127663 4.440735 4.782510 3.094697 2.536680 5.157677 5.452503 0.000000 10.601154 4.157668 2.809568 4.250760 2.179552 5.279534 1.109939 6.685621 2.180830 7.812525 2.795324 9.162253 3.133990 2.581046 4.784403 4.442331 2.532869 3.095307 5.461821 5.162540 1.775920 0.000000 4.547007 10.315142 4.249626 2.807278 5.276273 2.179955 6.684188 1.109946 7.816828 2.188936 9.185256 2.774532 4.443493 4.784634 2.579290 3.130212 5.455632 5.157937 2.533825 3.095161 6.805782 7.036690 0.000000 4.547384 10.306674 4.247875 2.806424 5.275172 2.179903 6.682610 1.109926 7.816131 2.188964 9.184784 2.775286 4.783484 4.440124 3.131770 2.576393 5.157536 5.454869 3.095077 2.534599 7.031522 6.806166 1.777912 0.000000 12.002705 2.774002 4.250756 5.278241 2.809712 6.684757 2.181544 7.817918 1.111345 9.194781 2.177345 10.339993 4.442368 4.786274 5.157793 5.458694 3.134010 2.579149 6.809083 7.038609 2.539976 3.096977 7.737082 7.938993 0.000000 12.021503 2.725536 4.266483 5.296310 2.825239 6.703085 2.188635 7.836605 1.107503 9.213372 2.165190 10.358935 4.798622 4.458150 5.473391 5.179437 2.598295 3.147465 7.055121 6.828450 3.103798 2.539305 7.957390 7.755830 1.780935 0.000000 2.984825 11.670836 5.279548 4.253002 6.687010 2.810413 7.820686 2.187912 9.201103 1.106722 10.366156 2.164863 5.160557 5.458493 4.447718 4.788216 7.040501 6.811393 2.578626 3.130551 7.736283 7.943686 2.544117 3.103797 9.290731 9.477727 0.000000 2.984737 11.664019 5.278872 4.252880 6.686717 2.811046 7.820085 2.187854 9.201144 1.106720 10.366493 2.164881 5.457034 5.159938 4.789687 4.446042 6.812456 7.039458 3.132950 2.578452 7.936526 7.740984 3.103740 2.543489 9.460149 9.309607 1.778741 0.000000 13.208632 2.044152 5.313372 6.715730 4.275459 7.855885 2.839980 9.231864 2.186828 10.408911 1.103493 11.737914 5.498219 5.198035 7.063654 6.833471 4.457418 4.805199 7.984541 7.779493 3.175228 2.617095 9.487817 9.315030 3.098727 2.510550 10.512834 10.357919 0.000000 13.162586 2.138239 5.271573 6.680507 4.248540 7.811674 2.804431 9.193239 2.188108 10.364165 1.112634 11.697470 5.150867 5.448911 6.805387 7.034526 4.784961 4.443789 7.732810 7.933052 2.575151 3.125598 9.284171 9.451111 2.545736 3.093602 10.311402 10.462859 1.794787 0.000000 2.427376 12.927218 6.721980 5.319596 7.862015 4.280506 9.239088 2.845989 10.422568 2.200345 11.769986 1.101162 6.840386 7.070375 5.206355 5.504063 7.988822 7.784942 4.461129 4.807760 9.321861 9.495952 2.627261 3.181463 10.364051 10.536986 2.530962 3.101736 12.017833 11.844924 0.000000 2.427552 12.920669 6.721183 5.319201 7.861465 4.280703 9.238302 2.845661 10.422307 2.200255 11.770011 1.101151 7.070084 6.838575 5.505648 5.203927 7.785020 7.988104 4.808003 4.462123 9.491108 9.324065 3.179914 2.627702 10.518301 10.383274 3.101668 2.531028 11.880113 11.978852 1.807245 0.000000 14.484242 0.990973 6.593500 7.746891 5.194533 9.119102 4.134848 10.311935 2.694319 11.663771 2.020631 12.845352 6.724563 6.920587 7.692150 7.865848 5.368911 5.114630 9.215556 9.359600 4.346399 4.637520 10.270903 10.399468 2.539198 3.002665 11.744649 11.857900 2.875721 2.424240 12.897270 13.001824 0.000000 C10H21ClO 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 0 171.55939999999998 AuxInfo=1/0/N:4,3,6,5,8,7,10,9,12,11,1,2/rA:33ClOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s2s9;s1s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 6.8828110 0.1108242 0.1098550 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= 7021 NPrTT= 33725 LenC2= 5732 LenP2D= 18321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.28D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 152 152 152 152 152 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -927.905245884323 -927.988751936722 -0.083506052398 -928.207203467747 -0.218451531025 -928.208334496522 -0.001131028775 -928.215439438372 -0.007104941850 -928.215516338510 -0.000076900138 -928.215524023624 -0.000007685114 -928.215845756288 -0.000321732663 -928.215845792454 -0.000000036166 -928.215845867909 -0.000000075456 -928.215845908855 -0.000000040946 -928.215845910753 -0.000000001898 -928.215845910790 -0.000000000037 -928.215845910807 -0.000000000017 -928.215845911 14 9.243484676727e+02 -3.619494514536e+03 1.047966425233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248384. IVT= 107984 IEndB= 107984 NGot= 2818572288 MDV= 2712823925 LenX= 2712823925 LenY= 2712794584 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150051. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.20D-15 1.00D-09 XBig12= 1.26D+02 3.24D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.20D-15 1.00D-09 XBig12= 1.26D+01 7.69D-01. 99 vectors produced by pass 2 Test12= 6.20D-15 1.00D-09 XBig12= 4.07D-02 1.88D-02. 98 vectors produced by pass 3 Test12= 6.20D-15 1.00D-09 XBig12= 2.66D-05 7.01D-04. 37 vectors produced by pass 4 Test12= 6.20D-15 1.00D-09 XBig12= 1.39D-09 3.92D-06. 3 vectors produced by pass 5 Test12= 6.20D-15 1.00D-09 XBig12= 5.65D-14 2.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 435 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.319 6.952 104.588 0.238 1.298 94.804 205.036 18.047 173.859 -1.163 2.634 165.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT846.900S 2017-08-27T08:59:21.000+02:00 -100.67770 -18.75360 -9.95250 -9.93908 -9.90640 -9.90334 -9.89697 -9.89677 -9.89526 -9.89420 -9.89382 -9.89301 -9.15642 -6.98202 -6.96863 -6.96847 -0.91850 -0.76691 -0.73812 -0.72216 -0.69530 -0.66079 -0.62073 -0.58011 -0.54781 -0.53115 -0.52007 -0.51870 -0.44699 -0.44265 -0.42809 -0.41148 -0.39143 -0.39069 -0.38659 -0.37300 -0.36431 -0.35584 -0.33855 -0.33450 -0.32383 -0.31279 -0.30911 -0.29688 -0.29369 -0.28641 -0.28455 -0.28182 -0.27989 -0.26215 -0.24424 -0.24353 -0.21242 -0.02173 0.04192 0.07555 0.07898 0.08060 0.08585 0.10197 0.10413 0.11890 0.12782 0.13173 0.13268 0.14586 0.14790 0.15086 0.16639 0.17011 0.17392 0.17701 0.18055 0.18392 0.18794 0.18938 0.19124 0.19520 0.21641 0.22181 0.22551 0.22845 0.23328 0.23795 0.25645 0.25856 0.28154 0.28911 0.29464 0.29637 0.30056 0.30586 0.31167 0.31876 0.33130 0.34820 0.35389 0.36820 0.37038 0.39014 0.39641 0.41337 0.41634 0.44822 0.45367 0.45461 0.47211 0.48924 0.50239 0.51309 0.51866 0.52916 0.54360 0.58164 0.63417 0.66355 0.70708 0.71792 0.74588 0.76004 0.81340 0.82852 0.84537 0.85537 0.89022 0.93098 0.94134 0.96081 0.96170 0.97381 0.98257 0.98808 1.00580 1.01141 1.01848 1.02813 1.07602 1.09492 1.10312 1.11232 1.12137 1.13803 1.15263 1.16038 1.16523 1.16790 1.17179 1.19999 1.26481 1.30572 1.35364 1.44469 1.53885 1.64782 5.91309 5.91496 5.93489 8.69521 22.45856 22.50847 22.54769 22.57593 22.60471 22.63049 22.65058 22.66729 22.67925 22.68483 41.48829 217.57270 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 Cl 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 H H H H H H H -0.084403 -0.437976 -0.382849 -0.382390 -0.375475 -0.378739 -0.369044 -0.374880 -0.398337 -0.316996 -0.330220 -0.602983 0.194349 0.195740 0.194082 0.195176 0.196553 0.192494 0.197475 0.197936 0.191161 0.195747 0.195633 0.196086 0.185485 0.218072 0.220689 0.220971 0.216163 0.182516 0.259440 0.259634 0.328890 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.084403 -0.109086 0.007241 0.006868 0.013572 0.016672 0.017864 0.016839 0.005220 0.124664 0.068459 -0.083910 0.00000 3.35356621e-01 5.02909380e-01 5.16697043e-01 1.70318960e+02 6.95159062e+00 1.04587537e+02 2.38011995e-01 1.29787066e+00 9.48036419e+01 0.0023 0.0033 0.0034 0.3764 8.0430 22.8697 31.4705 44.6709 58.4677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8108 31.4950 55.3220 59.7583 85.1971 91.7243 99.2298 127.1464 137.9326 154.6113 156.5685 161.1232 169.9327 255.5263 301.1548 321.7983 369.1265 422.5381 472.8608 501.0773 677.6090 724.1807 729.7175 743.8627 763.8668 792.8398 838.8556 897.6923 942.4050 961.9570 984.4549 993.6813 1015.9321 1028.5454 1035.6552 1064.2872 1068.1098 1071.9602 1078.1324 1080.5853 1090.9351 1109.5214 1190.3357 1202.2517 1219.4325 1232.1237 1249.7954 1258.8138 1274.2794 1280.1396 1285.1334 1289.3273 1291.5594 1300.3458 1301.2400 1311.4066 1330.0028 1344.1540 1353.7678 1357.6574 1360.1963 1382.9727 1457.1677 1461.7504 1462.6731 1465.5001 1466.9189 1469.8630 1475.8205 1482.2526 1487.6906 1490.6589 2945.4128 2951.8854 2953.0352 2955.4549 2956.7537 2959.5135 2964.8280 2968.7694 2986.1478 2992.1614 2996.9262 2999.6118 3010.5204 3024.7466 3036.0435 3044.3775 3046.6214 3059.4030 3073.4901 3129.3180 3556.3173 5.7332 6.1855 3.3594 1.9612 5.1046 1.7860 2.7806 1.7860 2.5060 5.6085 1.9632 2.1594 4.7896 3.6536 2.6962 1.4487 3.3478 4.1339 3.1191 3.3053 6.1641 1.0613 1.0763 1.0906 1.1132 1.1614 1.2161 1.2451 4.1682 1.3102 5.1964 5.0656 1.1708 3.8278 4.2547 2.7133 2.6845 1.1193 2.2424 2.1229 1.9427 2.0619 1.7608 1.2178 1.4958 1.2609 1.3564 1.2605 1.2493 1.0467 1.2026 1.0629 1.1504 1.1046 1.1179 1.2748 1.3180 1.3922 1.5166 1.6599 1.5725 1.2573 1.0978 1.0742 1.0754 1.0677 1.0711 1.0827 1.0937 1.0966 1.0987 1.1001 1.0689 1.0588 1.0589 1.0598 1.0595 1.0616 1.0608 1.0592 1.0962 1.0976 1.0595 1.0999 1.1019 1.1022 1.1018 1.1030 1.0564 1.1041 1.0977 1.1114 1.0661 0.0019 0.0036 0.0061 0.0041 0.0218 0.0089 0.0161 0.0170 0.0281 0.0790 0.0284 0.0330 0.0815 0.1406 0.1441 0.0884 0.2688 0.4348 0.4109 0.4890 1.6675 0.3279 0.3377 0.3556 0.3827 0.4301 0.5042 0.5912 2.1811 0.7144 2.9672 2.9469 0.7120 2.3859 2.6888 1.8108 1.8044 0.7578 1.5357 1.4605 1.3623 1.4955 1.4699 1.0371 1.3105 1.1279 1.2483 1.1768 1.1952 1.0106 1.1702 1.0411 1.1306 1.1004 1.1152 1.2917 1.3736 1.4820 1.6376 1.8027 1.7141 1.4168 1.3734 1.3523 1.3556 1.3511 1.3580 1.3782 1.4035 1.4195 1.4327 1.4403 5.4636 5.4358 5.4406 5.4543 5.4572 5.4782 5.4939 5.5003 5.7594 5.7900 5.6069 5.8309 5.8840 5.9413 5.9838 6.0234 5.7770 6.0887 6.1092 6.4125 7.9443 1.3141 0.9605 0.8366 2.0137 0.4007 3.0672 1.7303 0.8261 0.9423 1.0684 0.5875 0.7775 1.0032 5.7760 22.3628 135.0159 11.3963 4.2310 0.3618 6.9870 45.8220 15.1062 0.3149 9.1537 0.3839 3.7283 1.1918 3.9826 64.2082 0.4720 0.2811 34.1701 0.2108 0.6148 7.4104 12.1770 4.0349 1.5954 0.9998 0.7493 18.5208 17.0019 3.5611 25.0206 2.1654 5.4670 1.0123 2.1728 7.9298 1.8288 11.2882 0.3417 1.0122 0.0241 0.2371 2.8844 18.3356 0.4633 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