Gaussian 09 GINC-KIMIK2155 CBGUSER 000162424 EM64L-G09RevD.01 5-Sep-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 178.12319999999994 0 1 AuxInfo=1/0/N:9,4,5,11,13,8,14,6,7,12,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OONCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s6;s1s8;s7;s2s10;s11s12;s1s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;s11;s13;s3;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26976.inp" -scrdir="/scratch/" chk=000162424.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 000162424 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 13 14 14 10 14 12 14 6 26 27 5 6 15 16 7 17 18 9 19 8 11 10 20 21 22 23 12 13 24 13 25 28 29 1.3611 1.4423 1.3608 1.442 1.4631 1.0194 1.0187 1.5361 1.5401 1.0989 1.0985 1.5079 1.097 1.098 1.5291 1.0966 1.3892 1.3985 1.3797 1.0842 1.0957 1.0958 1.0954 1.3761 1.3969 1.0867 1.3798 1.084 1.0962 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 6 6 26 5 5 5 6 6 15 4 4 4 7 7 17 3 3 3 4 4 9 5 5 8 7 7 10 6 6 6 21 21 22 1 1 8 7 7 13 2 2 10 11 11 12 1 1 1 2 2 28 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 14 26 27 27 6 15 16 15 16 16 7 17 18 17 18 18 4 9 19 9 19 19 8 11 11 10 20 20 21 22 23 22 23 23 8 12 12 13 24 24 10 13 13 12 25 25 2 28 29 28 29 29 100.9994 101.0135 109.6343 109.9172 105.9978 114.969 109.0015 108.6032 109.5346 108.521 105.8135 113.8779 110.2972 109.3926 108.4122 109.1519 105.3531 110.9005 109.5387 108.5163 110.4293 108.9845 108.4109 119.2119 119.0762 121.7119 117.0902 121.9192 120.9904 111.5163 111.0067 110.6683 107.9936 107.9286 107.5721 125.9218 112.3175 121.7607 120.0446 120.7251 119.2301 112.3279 125.9299 121.7422 117.6504 120.833 121.5165 113.3418 108.6663 108.6714 108.6717 108.6774 108.7233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 14 14 12 12 12 26 26 26 27 27 27 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 17 17 18 18 3 3 3 4 4 4 19 19 19 5 5 11 11 5 5 8 8 7 7 20 20 1 1 8 8 7 7 24 24 2 2 10 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 10 10 14 14 14 12 12 14 14 14 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 8 12 2 28 29 10 13 1 28 29 4 9 19 4 9 19 7 17 18 7 17 18 7 17 18 3 9 19 3 9 19 3 9 19 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 10 20 10 20 13 24 13 24 1 12 1 12 2 13 2 13 12 25 12 25 11 25 11 25 -179.9651 -0.0242 0.0359 -120.883 120.9656 0.0168 179.9502 -0.0332 120.8827 -120.9595 -178.239 -56.0993 62.0828 65.6255 -172.2349 -54.0527 -177.2145 60.644 -54.7899 59.3872 -62.7543 -178.1881 -55.4481 -177.5896 66.9765 -61.3797 177.0015 58.0181 61.7344 -59.8844 -178.8678 176.8094 55.1905 -63.7929 89.9996 -90.0099 -146.8259 33.1647 -32.5572 147.4333 -61.2644 59.205 178.5786 61.1566 -178.3741 -59.0005 -179.5121 -59.0427 60.3309 -179.9967 -0.1449 0.0131 179.8648 -179.9906 0.1517 -0.0003 -179.858 179.9167 -0.019 0.0636 -179.8721 0.0051 -179.9314 179.9488 0.0123 -0.0069 -179.9499 179.8529 -0.0901 -179.9263 0.0162 0.0012 179.9438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5900 LenP2D= 19852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.08D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00129 0.00141 0.00267 0.00349 0.00384 0.01375 0.01573 0.02084 0.02109 0.02192 0.02221 0.02250 0.02291 0.02330 0.02366 0.03551 0.04088 0.04380 0.04567 0.05133 0.05486 0.05520 0.05581 0.05758 0.07713 0.08158 0.08337 0.09488 0.11632 0.11863 0.12137 0.12705 0.14908 0.15288 0.15769 0.15959 0.15987 0.16007 0.16009 0.16133 0.16484 0.18126 0.20401 0.21640 0.21894 0.22521 0.23637 0.24093 0.24564 0.24866 0.25839 0.28794 0.30342 0.30762 0.31793 0.32194 0.33830 0.33863 0.33900 0.33961 0.34091 0.34159 0.34171 0.34193 0.34337 0.34872 0.35158 0.35486 0.35773 0.38259 0.39548 0.43274 0.43457 0.43620 0.44527 0.46166 0.47765 0.48434 0.49570 0.53493 RFO step: Lambda=-1.72050488D-08. 1 2 3 0.00118874 0.00000103 0.00000000 0.00000210 0.00000194 0.00000194 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 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 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 2.68579 2.80968 2.68766 2.80762 2.80215 1.93752 1.93675 2.93674 2.92403 2.09184 2.09492 2.87722 2.09217 2.09599 2.91332 2.11857 2.69895 2.68079 2.63674 2.06783 2.08821 2.09250 2.08778 2.66620 2.68882 2.07096 2.63768 2.06544 2.08019 2.09220 1.83080 1.82912 1.98329 1.99920 1.94594 1.98416 1.90825 1.89980 1.89448 1.89756 1.87670 1.96478 1.90183 1.89689 1.90595 1.91876 1.87334 1.92142 1.89434 1.95882 1.93282 1.87319 1.88325 2.09178 2.10374 2.08711 2.05326 2.11564 2.11427 1.91840 1.94222 1.93609 1.88732 1.89752 1.88085 2.22581 1.92454 2.13213 2.13421 2.07596 2.07302 1.92671 2.23429 2.12136 2.03827 2.12507 2.11984 1.87807 1.90242 1.90153 1.90295 1.90365 1.97291 -3.03209 0.14971 -0.24131 -2.30263 1.82035 -0.15302 3.03219 0.24222 2.30321 -1.81807 -2.89684 -0.77873 1.30108 1.12166 -3.04342 -0.96360 -3.05639 1.10970 -0.92652 1.10684 -1.01025 -3.04647 -0.93861 -3.05570 1.19126 -1.07564 3.11257 1.06099 1.05197 -1.04300 -3.09458 3.08852 0.99354 -1.05804 1.50868 -1.59721 -2.65977 0.51753 -0.60877 2.56852 -1.03406 1.05620 -3.13313 1.07703 -3.11590 -1.02204 3.12244 -1.07049 1.02337 -3.09852 0.04757 0.00772 -3.12938 3.10385 -0.03677 -0.00214 3.14043 -3.10357 -0.00654 0.03353 3.13056 0.00212 3.10339 -3.10180 -0.00053 -0.00482 3.13134 3.13580 -0.01122 3.09978 -0.03639 0.00617 -3.13001 -0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 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-0.00008 0.00018 0.00015 0.00015 -0.00019 -0.00018 -0.00019 -0.00019 -0.00017 -0.00018 -0.00014 -0.00013 -0.00014 0.00035 0.00044 0.00042 0.00029 0.00039 0.00037 0.00030 0.00040 0.00038 0.00120 0.00135 0.00117 0.00132 0.00121 0.00137 0.00012 0.00015 0.00018 0.00004 0.00007 0.00010 0.00007 0.00010 0.00012 0.00004 0.00005 -0.00011 -0.00011 -0.00014 -0.00011 0.00002 0.00004 -0.00020 0.00011 -0.00020 0.00010 -0.00003 0.00025 -0.00028 0.00000 0.00009 0.00006 0.00006 0.00003 0.00025 0.00028 -0.00009 -0.00006 -0.00002 0.00009 -0.00005 0.00008 -0.00003 -0.00002 -0.00003 0.00005 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00004 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00005 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00009 -0.00003 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00009 -0.00013 -0.00009 0.00015 0.00018 0.00010 0.00009 0.00009 -0.00015 -0.00018 -0.00010 0.00040 0.00042 0.00034 0.00036 0.00039 0.00031 0.00004 0.00002 0.00004 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00008 -0.00010 -0.00005 -0.00005 -0.00006 -0.00002 -0.00007 -0.00008 -0.00004 -0.00030 -0.00035 -0.00030 -0.00035 -0.00031 -0.00036 0.00008 0.00012 0.00011 0.00017 0.00020 0.00020 0.00015 0.00018 0.00018 -0.00008 -0.00008 -0.00003 -0.00003 0.00006 0.00008 0.00001 0.00003 0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00006 -0.00004 -0.00006 -0.00003 -0.00008 0.00019 -0.00012 0.00017 -0.00001 0.00003 0.00002 0.00012 0.00002 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00007 -0.00002 0.00000 0.00003 0.00000 0.00004 -0.00009 0.00014 0.00016 -0.00003 -0.00007 -0.00007 0.00003 -0.00007 0.00001 0.00007 0.00000 -0.00003 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00002 0.00005 -0.00011 0.00006 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00006 -0.00006 0.00002 -0.00003 0.00002 -0.00012 0.00012 0.00000 0.00000 0.00002 -0.00002 0.00013 -0.00010 -0.00002 0.00002 0.00000 -0.00002 0.00013 -0.00006 -0.00003 -0.00005 -0.00003 0.00004 -0.00119 -0.00142 0.00231 0.00232 0.00233 0.00146 0.00116 -0.00232 -0.00234 -0.00234 0.00035 0.00034 0.00026 0.00054 0.00054 0.00045 -0.00015 -0.00016 -0.00015 -0.00021 -0.00021 -0.00021 -0.00013 -0.00013 -0.00013 0.00026 0.00035 0.00037 0.00024 0.00033 0.00035 0.00024 0.00032 0.00035 0.00090 0.00100 0.00087 0.00097 0.00090 0.00100 0.00020 0.00026 0.00029 0.00021 0.00028 0.00030 0.00022 0.00028 0.00030 -0.00004 -0.00004 -0.00014 -0.00014 -0.00007 -0.00003 0.00003 0.00007 -0.00015 0.00011 -0.00015 0.00011 -0.00003 0.00025 -0.00024 0.00004 0.00012 0.00007 0.00007 0.00002 0.00019 0.00024 -0.00015 -0.00010 2.68572 2.80987 2.68754 2.80779 2.80214 1.93755 1.93677 2.93687 2.92405 2.09184 2.09490 2.87717 2.09217 2.09598 2.91335 2.11857 2.69894 2.68076 2.63675 2.06783 2.08821 2.09251 2.08776 2.66613 2.68880 2.07096 2.63771 2.06544 2.08023 2.09210 1.83094 1.82928 1.98326 1.99913 1.94587 1.98419 1.90818 1.89980 1.89454 1.89756 1.87666 1.96480 1.90178 1.89688 1.90597 1.91876 1.87336 1.92148 1.89423 1.95888 1.93284 1.87321 1.88322 2.09179 2.10374 2.08710 2.05328 2.11565 2.11425 1.91839 1.94228 1.93602 1.88734 1.89749 1.88087 2.22569 1.92467 2.13213 2.13420 2.07598 2.07301 1.92684 2.23419 2.12134 2.03828 2.12507 2.11982 1.87820 1.90237 1.90150 1.90291 1.90362 1.97295 -3.03328 0.14829 -0.23900 -2.30031 1.82268 -0.15156 3.03335 0.23991 2.30086 -1.82041 -2.89650 -0.77840 1.30134 1.12220 -3.04288 -0.96314 -3.05654 1.10955 -0.92667 1.10664 -1.01046 -3.04668 -0.93874 -3.05583 1.19114 -1.07537 3.11292 1.06136 1.05221 -1.04268 -3.09423 3.08875 0.99386 -1.05769 1.50958 -1.59621 -2.65889 0.51850 -0.60787 2.56952 -1.03386 1.05646 -3.13284 1.07725 -3.11562 -1.02174 3.12266 -1.07020 1.02368 -3.09855 0.04753 0.00758 -3.12952 3.10377 -0.03680 -0.00211 3.14050 -3.10372 -0.00643 0.03338 3.13067 0.00210 3.10364 -3.10204 -0.00049 -0.00470 3.13141 3.13588 -0.01120 3.09997 -0.03616 0.00602 -3.13011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.005728 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.931985e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 13 14 14 10 14 12 14 6 26 27 5 6 15 16 7 17 18 9 19 8 11 10 20 21 22 23 12 13 24 13 25 28 29 1.4213 1.4868 1.4222 1.4857 1.4828 1.0253 1.0249 1.5541 1.5473 1.107 1.1086 1.5226 1.1071 1.1091 1.5417 1.1211 1.4282 1.4186 1.3953 1.0943 1.105 1.1073 1.1048 1.4109 1.4229 1.0959 1.3958 1.093 1.1008 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 10 12 6 6 26 5 5 5 6 6 15 4 4 4 7 7 17 3 3 3 4 4 9 5 5 8 7 7 10 6 6 6 21 21 22 1 1 8 7 7 13 2 2 10 11 11 12 1 1 1 2 2 28 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 14 26 27 27 6 15 16 15 16 16 7 17 18 17 18 18 4 9 19 9 19 19 8 11 11 10 20 20 21 22 23 22 23 23 8 12 12 13 24 24 10 13 13 12 25 25 2 28 29 28 29 29 104.897 104.8009 113.6342 114.5455 111.4939 113.6838 109.3344 108.8504 108.5455 108.722 107.5269 112.5736 108.9666 108.6838 109.2029 109.937 107.3345 110.0894 108.5377 112.2321 110.7426 107.3261 107.9025 119.8504 120.5354 119.5828 117.6433 121.2174 121.1388 109.9163 111.2808 110.9296 108.1353 108.72 107.7649 127.5294 110.2681 122.1618 122.281 118.9436 118.7754 110.3924 128.0154 121.5449 116.7841 121.7575 121.4577 107.6057 109.0009 108.9495 109.0312 109.0711 113.0394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 14 14 12 12 12 26 26 26 27 27 27 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 17 17 18 18 3 3 3 4 4 4 19 19 19 5 5 11 11 5 5 8 8 7 7 20 20 1 1 8 8 7 7 24 24 2 2 10 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 10 10 14 14 14 12 12 14 14 14 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 8 12 2 28 29 10 13 1 28 29 4 9 19 4 9 19 7 17 18 7 17 18 7 17 18 3 9 19 3 9 19 3 9 19 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 10 20 10 20 13 24 13 24 1 12 1 12 2 13 2 13 12 25 12 25 11 25 11 -173.7261 8.5778 -13.8261 -131.9312 104.2986 -8.7672 173.7319 13.8783 131.964 -104.1678 -165.977 -44.6182 74.5466 64.2664 -174.3749 -55.2101 -175.1182 63.5813 -53.0854 63.4174 -57.8832 -174.5499 -53.7783 -175.0788 68.2544 -61.6295 178.3373 60.7903 60.2736 -59.7596 -177.3066 176.959 56.9258 -60.6212 86.4409 -91.5136 -152.3934 29.6521 -34.8802 147.1653 -59.2473 60.5156 -179.5152 61.7094 -178.5278 -58.5586 178.9029 -61.3343 58.635 -177.5319 2.7254 0.4422 -179.3005 177.8373 -2.1068 -0.1226 179.9332 -177.8217 -0.3748 1.9213 179.3681 0.1216 177.8113 -177.7202 -0.0304 -0.276 179.4126 179.6683 -0.6431 177.6045 -2.0852 0.3534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:9,4,5,11,13,8,14,6,7,12,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OONCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s6;s1s8;s7;s2s10;s11s12;s1s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;s11;s13;s3;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409940 0.000000 7.923629 8.467104 0.000000 5.675272 6.374734 2.473868 0.000000 4.937366 5.596640 3.054584 1.536139 0.000000 7.058455 7.886720 1.463084 1.540051 2.593985 0.000000 3.656707 4.089361 4.459647 2.551235 1.507912 3.939158 0.000000 2.441210 3.574214 5.499145 3.365451 2.499631 4.717592 1.389152 0.000000 7.912003 8.744635 2.444421 2.520687 3.922816 1.529100 5.068947 5.740018 0.000000 1.361069 2.273406 6.746155 4.565962 3.749059 6.002177 2.361979 1.379702 6.936329 0.000000 4.104973 3.669056 4.995331 3.370455 2.505828 4.756561 1.398481 2.434717 5.801331 2.752838 0.000000 2.273465 1.360831 7.113346 5.065805 4.245300 6.564791 2.737467 2.407485 7.485583 1.376102 2.375747 0.000000 3.574274 2.441145 6.379295 4.606252 3.794624 6.064881 2.421451 2.828232 7.015899 2.407327 1.396941 1.379768 0.000000 1.442347 1.441984 8.880934 6.653635 5.902736 8.119429 4.467882 3.521136 8.949097 2.163794 4.482415 2.163546 3.520951 0.000000 5.960055 6.276742 2.739014 1.098869 2.160197 2.170485 2.791635 3.784101 2.756119 4.776506 3.161970 5.002937 4.343583 6.748378 0.000000 5.210992 6.182839 3.407154 1.098498 2.154775 2.157134 2.755289 3.128896 2.702551 4.278033 3.741389 4.962424 4.773288 6.270440 1.752742 0.000000 5.703142 6.053559 2.756331 2.175388 1.097018 2.861420 2.126550 3.328520 4.273398 4.444421 2.620817 4.701832 3.989391 6.537443 2.516453 3.069665 0.000000 4.985250 6.026438 3.365438 2.164606 1.098032 2.803771 2.136792 2.628431 4.200923 3.974756 3.346308 4.727270 4.512776 6.114713 3.066643 2.526047 1.745560 0.000000 7.063787 8.176111 2.088568 2.161712 2.821882 1.096577 4.211736 4.767143 2.144710 6.123038 5.244512 6.868281 6.528404 8.247994 3.069481 2.499894 3.189836 2.586581 0.000000 2.741928 4.422561 5.534293 3.443579 2.727213 4.587831 2.167481 1.084229 5.574558 2.149327 3.424705 3.390540 3.912390 4.067843 4.111179 3.017914 3.682782 2.462407 4.411160 0.000000 8.165032 8.724554 2.728857 2.792162 4.250885 2.183532 5.243328 6.041775 1.095737 7.125268 5.734492 7.494502 6.898691 9.068442 2.575534 3.065561 4.499865 4.767673 3.070661 6.051592 0.000000 8.893712 9.792635 2.705063 3.482749 4.755161 2.177182 6.017662 6.690225 1.095763 7.933764 6.771130 8.516957 8.029404 9.974643 3.770566 3.712266 4.989891 4.897268 2.485734 6.449470 1.772888 0.000000 7.567883 8.593574 3.400149 2.761906 4.193850 2.172620 5.163450 5.588352 1.095351 6.734754 6.017882 7.404326 7.119129 8.652253 3.100335 2.484858 4.780965 4.378998 2.488790 5.302318 1.771824 1.767826 0.000000 5.190893 4.574295 4.580056 3.429154 2.713778 4.633534 2.165564 3.417683 5.663311 3.839554 1.086722 3.362359 2.148261 5.509911 3.014227 4.054683 2.437495 3.678890 5.262609 4.323495 5.472745 6.573967 6.060340 0.000000 4.428048 2.750723 6.999282 5.410559 4.667578 6.828442 3.409193 3.912263 7.729090 3.393758 2.163075 2.154683 1.084038 4.075459 4.987528 5.658849 4.694588 5.457623 7.383869 4.996402 7.491384 8.735713 7.899877 2.483279 0.000000 8.838445 9.468726 1.019428 3.361468 3.991631 2.045039 5.436646 6.416185 2.612214 7.697138 6.010424 8.114029 7.396595 9.842883 3.660382 4.177221 3.694096 4.143996 2.389015 6.355814 2.985674 2.435790 3.618809 5.579453 8.012176 0.000000 7.676371 8.208000 1.018733 2.723469 2.748785 2.047911 4.174745 5.237035 3.334461 6.486296 4.714920 6.848108 6.110504 8.628729 3.123186 3.715301 2.209575 2.928073 2.342616 5.293472 3.691085 3.607915 4.183176 4.306124 6.739767 1.627725 0.000000 2.072210 2.071964 9.617369 7.481817 6.584550 8.907917 5.176976 4.209243 9.828352 2.915874 5.191226 2.915673 4.209161 1.096185 7.642024 7.144036 7.153563 6.690045 8.961675 4.674593 9.999996 10.827020 9.553593 6.198478 4.682455 10.568998 9.276033 0.000000 2.072130 2.071891 9.473906 7.139299 6.584376 8.615960 5.176895 4.209461 9.291973 2.916358 5.191081 2.916120 4.209222 1.095993 7.173735 6.636087 7.293751 6.836994 8.778749 4.674019 9.365318 10.337081 8.899349 6.197521 4.682147 10.428923 9.319013 1.781607 0.000000 2.0126611 0.2689267 0.2526954 -9.95694 -9.91924 -9.90390 -9.90202 -9.89964 -9.89468 -9.88945 -9.88230 -9.87493 -1.06797 -0.98007 -0.81376 -0.79540 -0.72312 -0.69115 -0.68211 -0.65279 -0.61703 -0.58233 -0.57412 -0.54402 -0.50824 -0.47340 -0.47320 -0.46977 -0.44398 -0.43037 -0.42714 -0.39777 -0.39322 -0.38422 -0.36977 -0.35763 -0.35207 -0.33840 -0.33335 -0.33138 -0.32690 -0.31823 -0.31073 -0.30224 -0.28601 -0.28306 -0.26321 -0.21694 -0.17671 -0.17419 -0.02954 -0.01461 0.05935 0.06357 0.06891 0.08084 0.09725 0.10990 0.11313 0.11767 0.12845 0.13441 0.13799 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0.34802 0.28661 -0.08884 -0.30817 -0.22539 0.02960 -0.22250 0.16308 -0.17063 0.05336 -0.03170 -0.09855 0.21707 -0.96847 0.39704 -1.86399 -0.11079 0.03525 0.63957 -0.59015 0.07075 0.13571 -0.00385 0.12205 0.00826 0.04932 -0.66293 -0.65905 -2.16046 0.25118 -0.20887 -0.16019 0.11313 0.08933 -0.10682 0.31354 0.10365 -0.18280 -0.17833 -0.37334 0.04845 0.04890 -0.02898 0.01077 0.29593 0.00920 -0.17207 0.04307 0.00786 -0.00454 -0.00635 0.00411 -0.00304 0.01010 -0.02288 0.00334 -0.00011 0.04276 0.02736 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13233 0.85927 0.95377 0.89196 0.99169 1.14803 1.30701 0.15364 0.34981 0.43449 1.13233 0.85928 0.95352 0.89157 1.06522 1.06512 1.31728 0.24852 0.23960 0.44395 1.15942 0.83095 0.84396 0.81692 0.94159 1.05688 1.05968 0.14960 0.34805 0.34772 1.17430 0.81414 0.72941 0.59692 0.86102 0.92429 0.88165 0.05340 0.20184 0.12864 1.17421 0.81412 0.72114 0.69217 0.87287 0.93318 0.89198 0.09229 0.23267 0.16401 1.17435 0.81418 0.73389 0.53601 0.87349 0.82801 0.89282 0.08283 0.01460 0.12446 1.17434 0.81393 0.75559 0.36187 0.90636 0.91017 0.79273 -0.16880 -0.28009 0.14430 1.17424 0.81402 0.74355 0.53811 0.90473 0.94089 0.82869 0.13979 0.22984 0.24840 1.17423 0.81427 0.72809 0.67511 0.90504 0.92537 0.89263 0.19909 0.24242 0.16724 1.17426 0.81385 0.77577 0.24810 0.90979 0.83526 0.87913 -0.02823 0.02728 0.17944 1.17432 0.81405 0.74826 0.53939 0.91553 0.92353 0.80250 0.14405 0.13970 0.23178 1.17424 0.81390 0.77393 0.26390 0.78051 0.97438 0.87487 -0.02315 0.04028 0.18646 1.17428 0.81409 0.74694 0.51762 0.92012 0.92372 0.81435 0.04146 0.15102 0.23693 1.17445 0.81398 0.77258 0.59963 0.84278 0.72100 0.99463 0.06764 0.07071 0.20282 0.51432 0.25991 0.51724 0.28662 0.51927 0.27032 0.51861 0.27942 0.52614 0.28337 0.51654 0.21792 0.51152 0.25197 0.51601 0.27757 0.51413 0.27363 0.51928 0.23016 0.51636 0.23233 0.51148 0.23272 0.51261 0.23386 0.52023 0.24517 0.52030 0.24495 -0.5113 -1.1518 -1.1089 1.6786 -73.4457 -84.6807 -83.3381 1.6682 6.7518 -1.3574 7.0425 -4.1925 -2.8499 1.6682 6.7518 -1.3574 48.5777 15.1841 -4.1227 20.3304 -41.1096 -31.6203 6.9814 0.7330 2.1915 1.5445 -4266.2848 -568.5557 -283.6284 -58.4790 152.1635 30.7642 14.4104 23.8030 4.2608 -956.5438 -805.3564 -141.1703 -49.5167 25.0652 -23.4895 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 0 178.12319999999994 AuxInfo=1/0/N:9,4,5,11,13,8,14,6,7,12,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OONCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s6;s1s8;s7;s2s10;s11s12;s1s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;s11;s13;s3;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398816 0.000000 8.030690 8.602756 0.000000 5.755682 6.470494 2.483795 0.000000 5.075996 5.737339 3.044431 1.554058 0.000000 7.133684 7.989013 1.482834 1.547330 2.596375 0.000000 3.777475 4.216305 4.469372 2.559273 1.522561 3.946189 0.000000 2.526443 3.652055 5.526634 3.373702 2.553961 4.721659 1.428221 0.000000 7.986344 8.846285 2.455424 2.541787 3.948575 1.541664 5.098100 5.756262 0.000000 1.421261 2.326330 6.787065 4.576016 3.815946 6.013335 2.415753 1.395301 6.949449 0.000000 4.182789 3.768030 5.066350 3.421943 2.554493 4.822044 1.418611 2.460236 5.881483 2.775952 0.000000 2.323765 1.422247 7.187158 5.106074 4.331762 6.615134 2.809884 2.456280 7.536295 1.410890 2.400566 0.000000 3.646558 2.533036 6.468891 4.667745 3.877439 6.141897 2.488579 2.883873 7.099388 2.449374 1.422862 1.395799 0.000000 1.486820 1.485729 9.044603 6.760292 6.109842 8.229108 4.665657 3.672959 9.024308 2.305891 4.643691 2.304299 3.673710 0.000000 6.076825 6.414527 2.719077 1.106955 2.186217 2.170053 2.833451 3.831050 2.763333 4.823633 3.243518 5.073325 4.431896 6.881279 0.000000 5.243529 6.226955 3.432491 1.108582 2.181129 2.173558 2.750932 3.098540 2.743581 4.240961 3.768920 4.960883 4.803351 6.303057 1.787015 0.000000 5.876639 6.227223 2.733261 2.181571 1.107131 2.865729 2.157039 3.416204 4.280425 4.547193 2.676672 4.813648 4.083667 6.795494 2.494913 3.089994 0.000000 5.153383 6.185109 3.332512 2.179370 1.109148 2.780095 2.167967 2.706141 4.207369 4.070655 3.404918 4.842429 4.615821 6.360832 3.091856 2.555313 1.785411 0.000000 7.090752 8.237350 2.171091 2.164330 2.821615 1.121100 4.196580 4.730716 2.167068 6.095324 5.294156 6.890839 6.587377 8.320744 3.078668 2.479830 3.233661 2.546472 0.000000 2.833562 4.498039 5.550316 3.452022 2.780448 4.578928 2.203903 1.094251 5.581414 2.173319 3.460250 3.449184 3.977999 4.211128 4.158527 2.992728 3.771502 2.537944 4.349151 0.000000 8.246907 8.831791 2.696666 2.798206 4.257387 2.181390 5.264649 6.060432 1.105032 7.140877 5.802706 7.540077 6.971092 9.142184 2.561159 3.109694 4.463806 4.761461 3.090904 6.067393 0.000000 8.974961 9.906146 2.728619 3.514476 4.784544 2.200453 6.053435 6.713402 1.107305 7.956604 6.863658 8.581127 8.127524 10.063440 3.787251 3.761271 5.005848 4.899526 2.526341 6.458084 1.791354 0.000000 7.623647 8.666992 3.426380 2.787992 4.239018 2.194124 5.198198 5.599798 1.104803 6.732394 6.090010 7.436886 7.187958 8.684592 3.113996 2.527875 4.810170 4.416876 2.501937 5.310789 1.795921 1.786963 0.000000 5.277666 4.686388 4.664132 3.497384 2.745562 4.721252 2.172148 3.448003 5.770446 3.871814 1.095906 3.394468 2.174118 5.679654 3.109258 4.107823 2.453745 3.714742 5.342855 4.362266 5.564388 6.693877 6.160256 0.000000 4.498784 2.848582 7.109816 5.489877 4.757381 6.927581 3.482165 3.976811 7.835857 3.445338 2.203676 2.176046 1.092983 4.220789 5.093512 5.708555 4.789903 5.564570 7.467631 5.070885 7.587014 8.858664 7.988839 2.525886 0.000000 9.003941 9.622653 1.025290 3.394841 4.042319 2.114003 5.486844 6.505430 2.597638 7.785285 6.083905 8.208704 7.484846 10.043313 3.600043 4.239691 3.718579 4.217930 2.610191 6.458104 2.854813 2.441858 3.649103 5.640658 8.102384 0.000000 7.851823 8.384997 1.024886 2.785390 2.780928 2.124107 4.219350 5.326704 3.386993 6.588191 4.794257 6.963740 6.217055 8.873500 3.128532 3.798451 2.213293 2.957777 2.506760 5.385215 3.677833 3.664594 4.267291 4.367154 6.851580 1.694593 0.000000 2.118517 2.117953 9.906734 7.684222 6.910026 9.121073 5.479759 4.449228 9.986060 3.125232 5.458910 3.124509 4.451861 1.100789 7.863570 7.249705 7.556062 7.061608 9.140837 4.897941 10.150856 11.003157 9.651900 6.480887 4.911307 10.907694 9.663253 0.000000 2.122617 2.123224 9.399638 7.014654 6.593993 8.489869 5.193407 4.208715 9.113309 2.930043 5.172832 2.928769 4.210298 1.107142 7.061875 6.442666 7.346171 6.907597 8.630407 4.686350 9.177649 10.171901 8.679602 6.181606 4.697485 10.377495 9.342454 1.841585 0.000000 1.9053696 0.2623824 0.2459706 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5879 LenP2D= 19697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.87D-04 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= 165 165 165 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.208403946053 -632.271904658533 -0.063500712480 -632.459625196916 -0.187720538383 -632.469929913860 -0.010304716945 -632.489948936374 -0.020019022514 -632.490819841213 -0.000870904839 -632.490846617184 -0.000026775970 -632.490854298744 -0.000007681560 -632.490841440779 0.000012857965 -632.490841575689 -0.000000134910 -632.490841641003 -0.000000065313 -632.490841712704 -0.000000071702 -632.490841721618 -0.000000008914 -632.490841721754 -0.000000000136 -632.490841721784 -0.000000000029 -632.490841721792 -0.000000000008 -632.490841722 16 6.305840246976e+02 -3.208196902112e+03 1.078547855640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248768. IVT= 108368 IEndB= 108368 NGot= 2818572288 MDV= 2712823541 LenX= 2712823541 LenY= 2712794200 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. -2.01176523e-01 -4.53156850e-01 -4.36275136e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013377500 -0.018298926 -0.002252779 0.024026886 0.002873409 0.006250190 -0.004042551 0.011567531 -0.003136267 -0.000514316 -0.000929490 0.001433258 -0.003396776 0.000708116 -0.006715649 0.007039951 -0.002348543 0.010073031 -0.029242301 0.007212338 -0.005248989 0.004812800 -0.012542572 -0.001744972 0.000155560 -0.001998694 0.000192647 -0.042462989 -0.002620806 -0.009940920 -0.001071891 0.005068609 0.001838774 -0.029766346 0.033872008 0.002944587 0.002258374 0.014173256 0.005179636 0.068068208 -0.029124254 0.007304755 -0.002333294 0.004932333 0.003452487 0.001969154 -0.006426107 0.001672009 -0.004044085 0.006778144 -0.000072063 -0.001714958 -0.006660409 -0.004455199 0.004026753 -0.015491690 -0.006335752 -0.002425493 -0.005420005 -0.002583933 0.000764815 0.005505959 0.002722048 -0.007475102 -0.001103581 -0.001159644 0.002269968 -0.005885860 0.001974432 -0.004675191 0.003239560 -0.000563384 0.004217930 0.004963913 0.002262183 -0.012368975 0.002136614 0.003134021 0.007440953 0.008241782 -0.006823791 0.004024904 0.000619371 -0.006072688 0.001080510 -0.003042007 0.006671971 0.068068208 0.012509773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.513266201397 -632.513298412356 -0.000032210959 -632.513298455599 -0.000000043243 -632.513298537350 -0.000000081752 -632.513298559284 -0.000000021933 -632.513298563231 -0.000000003947 -632.513298563295 -0.000000000064 -632.513298563338 -0.000000000042 -632.513298563 8 6.294004442043e+02 -3.177504949531e+03 1.064084689406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248768. IVT= 108368 IEndB= 108368 NGot= 2818572288 MDV= 2712823541 LenX= 2712823541 LenY= 2712794200 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806867 -18.806199 -13.967356 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0.499211 0.521055 0.522725 0.537453 0.590374 0.591966 0.618442 0.618838 0.635315 0.663515 0.705840 0.732047 0.754987 0.766864 0.769223 0.790026 0.810917 0.830352 0.846049 0.868288 0.910870 0.922544 0.944232 0.959461 0.962325 0.971924 0.999038 1.026315 1.032381 1.045521 1.048030 1.075201 1.081179 1.085758 1.104873 1.138695 1.147889 1.167163 1.202219 1.243228 1.286803 1.295243 1.346619 1.379041 1.410978 1.479375 1.742390 1.755440 22.303675 22.459655 22.504623 22.546646 22.567791 22.621692 22.645062 22.669214 22.685167 22.704941 22.780457 31.477605 41.532519 41.546879 29.116476 29.116513 22.049782 15.959652 15.953877 15.954040 15.961455 15.956084 15.955137 15.954207 15.955394 15.956773 15.957276 15.956572 2.304795 2.815163 1.704783 1.562773 1.563312 1.685874 1.605153 1.503309 1.737353 1.612130 1.590563 1.680121 1.351564 1.594993 1.303457 1.390315 1.273143 1.350434 1.205617 1.265225 1.405657 1.089720 1.485596 1.406829 1.155594 1.480876 1.179295 2.207932 1.320169 1.604788 2.217362 1.299686 1.260289 1.275534 1.467456 1.437402 1.887485 1.615238 1.515819 1.680989 2.117392 2.358570 1.306213 1.853047 1.089599 1.738014 1.233407 1.166140 1.398344 1.246403 1.253573 1.216022 1.300460 1.316998 1.299139 1.283655 1.410232 1.634931 1.138536 1.516518 1.543340 1.167026 1.303508 2.174740 1.334865 1.047493 1.595097 1.441709 1.419649 1.410281 1.701371 1.551984 1.366919 1.556907 1.365610 1.281924 1.463567 1.686722 1.779905 1.692926 1.973071 1.942352 2.037082 1.888525 1.983029 2.078218 1.735420 2.228193 1.871168 1.755690 2.164463 2.133028 1.893974 2.003854 2.148657 1.929641 1.992704 2.086042 2.292913 2.154468 2.069265 3.371020 2.249501 2.102568 2.078929 2.202430 2.614900 2.355431 2.316885 2.332125 2.717095 2.513379 2.835082 2.919981 2.857220 3.088972 2.883675 2.842546 2.816601 3.120423 2.888241 2.948969 2.966895 3.024810 2.778295 2.670093 2.670640 2.655402 2.782696 2.971829 2.644328 2.757734 2.600282 2.623740 2.892598 2.808233 2.811262 3.057387 2.973134 2.884759 5.346398 5.525421 57.406009 57.393341 57.414368 57.411386 57.405870 57.405674 57.389589 57.389257 57.382111 57.395892 57.384020 80.073528 105.844890 105.838606 6.294004442043D+02 PT4509.300S Tue Sep 5 07:04:55 2017 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.222004 -0.216383 -0.554760 -0.365608 -0.588662 -0.074649 0.589594 -0.562256 -0.723494 0.185357 -0.433113 0.140698 -0.340540 -0.260215 0.225778 0.196133 0.210417 0.201963 0.190483 0.265542 0.236512 0.206424 0.212237 0.250562 0.251312 0.255799 0.253526 0.234598 0.234750 0.00000 -9.96397 -9.92563 -9.91437 -9.91174 -9.90913 -9.90309 -9.89738 -9.88618 -9.88043 -1.02376 -0.93993 -0.79940 -0.78475 -0.71707 -0.68462 -0.67717 -0.64815 -0.61123 -0.57431 -0.56057 -0.53565 -0.50535 -0.46520 -0.46092 -0.45841 -0.44257 -0.42893 -0.42635 -0.39901 -0.39372 -0.38158 -0.36430 -0.35250 -0.35118 -0.33537 -0.32719 -0.32025 -0.31814 -0.30855 -0.30335 -0.29725 -0.29003 -0.28445 -0.26155 -0.21639 -0.17941 -0.17208 -0.03566 -0.02460 0.03091 0.05497 0.06463 0.07041 0.09282 0.10044 0.10487 0.10974 0.12056 0.12365 0.13510 0.13919 0.14693 0.15876 0.16069 0.16695 0.17200 0.18035 0.18376 0.19539 0.19997 0.20154 0.21074 0.22638 0.23389 0.23917 0.24770 0.24972 0.25336 0.26725 0.28146 0.29011 0.29337 0.30587 0.31601 0.32282 0.33110 0.34266 0.35415 0.36174 0.36917 0.37599 0.38616 0.39388 0.40531 0.40685 0.41113 0.41826 0.43128 0.43802 0.44819 0.46575 0.47703 0.49331 0.49921 0.52105 0.52272 0.53745 0.59037 0.59197 0.61844 0.61884 0.63531 0.66351 0.70584 0.73205 0.75499 0.76686 0.76922 0.79003 0.81092 0.83035 0.84605 0.86829 0.91087 0.92254 0.94423 0.95946 0.96233 0.97192 0.99904 1.02631 1.03238 1.04552 1.04803 1.07520 1.08118 1.08576 1.10487 1.13869 1.14789 1.16716 1.20222 1.24323 1.28680 1.29524 1.34662 1.37904 1.41098 1.47938 1.74239 1.75544 22.30368 22.45966 22.50462 22.54665 22.56779 22.62169 22.64506 22.66921 22.68517 22.70494 22.78046 31.47760 41.53252 41.54688 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80687 -18.80620 -13.96736 -10.01437 -9.96554 -9.96397 -9.92563 -9.91437 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13242 0.85925 0.95399 0.91025 0.97439 1.15769 1.27214 0.19204 0.38813 0.43046 1.13242 0.85925 0.95404 0.90986 1.03986 1.03982 1.32452 0.28139 0.25344 0.47081 1.15932 0.83118 0.82991 0.79715 0.94874 1.03912 1.08417 0.18420 0.34460 0.38686 1.17434 0.81415 0.72917 0.60651 0.85779 0.91618 0.87308 0.05341 0.19895 0.12715 1.17426 0.81415 0.71986 0.70532 0.86163 0.92768 0.88634 0.09391 0.23529 0.16228 1.17442 0.81421 0.73273 0.54507 0.86362 0.81856 0.88220 0.06448 0.02549 0.11628 1.17441 0.81398 0.75437 0.40041 0.89481 0.89333 0.78415 -0.15897 -0.26405 0.15026 1.17431 0.81406 0.74369 0.56000 0.88916 0.92967 0.82154 0.12734 0.21392 0.25270 1.17426 0.81430 0.72650 0.68795 0.89953 0.92052 0.88520 0.20357 0.24119 0.16652 1.17439 0.81392 0.77177 0.31297 0.88211 0.81810 0.86104 -0.03859 0.01798 0.18830 1.17437 0.81408 0.74798 0.55985 0.90267 0.91651 0.79488 0.13601 0.13882 0.23410 1.17438 0.81396 0.77034 0.33073 0.74942 0.95534 0.85902 -0.01174 0.00980 0.18821 1.17433 0.81414 0.74719 0.53518 0.90390 0.91770 0.81021 0.05289 0.13813 0.23939 1.17462 0.81399 0.77672 0.61803 0.84429 0.68858 0.95974 0.08637 0.05973 0.18252 0.51105 0.26879 0.51340 0.29141 0.51454 0.27879 0.51303 0.28651 0.51603 0.30219 0.51162 0.23193 0.50804 0.26122 0.51135 0.28315 0.51034 0.27707 0.51541 0.24536 0.51140 0.24145 0.50321 0.22855 0.50467 0.23078 0.51499 0.24605 0.51444 0.25635 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.270763 -0.265412 -0.605231 -0.350729 -0.580715 -0.037048 0.557295 -0.526391 -0.719534 0.198006 -0.419271 0.160552 -0.333059 -0.204579 0.220165 0.195188 0.206672 0.200459 0.181786 0.256447 0.230741 0.205496 0.212584 0.239224 0.247159 0.268244 0.264549 0.238956 0.229207 0.00000 -4.19720954e-01 -3.45833334e-01 -1.86382253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0668 -0.8790 -0.4737 1.4612 -71.8105 -83.5664 -84.3376 -1.2072 7.3867 -1.9316 8.0943 -3.6615 -4.4328 -1.2072 7.3867 -1.9316 35.3989 16.8547 3.6812 16.2039 -36.2435 -16.1904 8.5138 -0.2617 4.3771 1.2219 -4240.8642 -596.3516 -296.6953 -155.9597 134.4619 23.1911 19.5195 27.3204 11.4999 -951.6109 -842.9006 -148.5586 -56.8448 31.4994 -25.5942 0 -632.5132986 9.519E-9 1.288E-5 6.0179152,-2.7222577,-3.2956575,-0.8975519,5.491806,-1.4360966 C01 [X(C11H15N1O2)] -0.419721 -0.3458333 -0.1863823 @ -0.000044333 -0.000031495 -0.000018058 -0.000026529 0.000049147 0.000006365 0.000003301 -0.000007850 0.000020242 -0.000013063 -0.000009858 0.000011356 0.000023291 0.000007822 -0.000005858 0.000013630 0.000001279 -0.000013828 -0.000003394 0.000018519 -0.000008907 0.000001072 0.000001161 -0.000000440 -0.000016754 0.000005024 0.000003932 0.000016740 0.000002741 0.000009339 0.000002972 -0.000016422 -0.000012251 0.000033750 -0.000020397 -0.000002761 -0.000011558 0.000004106 -0.000002450 0.000035291 -0.000011725 0.000017467 0.000007265 -0.000000463 -0.000000668 -0.000004108 0.000006129 0.000004172 0.000003356 -0.000003512 -0.000002698 0.000001404 -0.000004252 0.000003198 -0.000000942 -0.000006827 0.000007169 0.000001776 -0.000005704 0.000005641 0.000001643 0.000003728 0.000003008 -0.000002768 -0.000000049 0.000006422 0.000003601 0.000009954 -0.000000711 -0.000000983 0.000000326 -0.000003030 0.000001982 0.000001885 -0.000005389 -0.000010291 -0.000001495 -0.000001416 0.000000377 -0.000005872 -0.000005950 -0.000008244 0.000004599 -0.000005478 -0.000008488 0.000009501 -0.000008418 178.12319999999994 AuxInfo=1/0/N:9,4,5,11,13,8,14,6,7,12,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OONCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s6;s1s8;s7;s2s10;s11s12;s1s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;s11;s13;s3;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000162424 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:9,4,5,11,13,8,14,6,7,12,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OONCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s6;s1s8;s7;s2s10;s11s12;s1s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;s11;s13;s3;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9191.inp" -scrdir="/scratch/" chk=000162424-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 000162424 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000115 0.000028 0.025149 0.008727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.440080e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.5065244213 170 396 170 52 52 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 29 29 29 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 0 178.12319999999994 AuxInfo=1/0/N:9,4,5,11,13,8,14,6,7,12,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OONCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s6;s1s8;s7;s2s10;s11s12;s1s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;s11;s13;s3;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398815 0.000000 8.030690 8.602757 0.000000 5.755682 6.470494 2.483795 0.000000 5.075996 5.737339 3.044432 1.554058 0.000000 7.133684 7.989013 1.482833 1.547330 2.596375 0.000000 3.777475 4.216305 4.469372 2.559273 1.522561 3.946190 0.000000 2.526443 3.652054 5.526634 3.373702 2.553961 4.721660 1.428221 0.000000 7.986344 8.846285 2.455424 2.541787 3.948575 1.541664 5.098100 5.756262 0.000000 1.421262 2.326330 6.787065 4.576016 3.815946 6.013335 2.415752 1.395300 6.949449 0.000000 4.182790 3.768031 5.066350 3.421943 2.554494 4.822044 1.418612 2.460236 5.881483 2.775952 0.000000 2.323765 1.422247 7.187158 5.106074 4.331762 6.615134 2.809884 2.456280 7.536295 1.410890 2.400566 0.000000 3.646558 2.533036 6.468891 4.667745 3.877439 6.141897 2.488579 2.883873 7.099388 2.449374 1.422861 1.395800 0.000000 1.486819 1.485729 9.044604 6.760292 6.109842 8.229109 4.665657 3.672959 9.024309 2.305891 4.643691 2.304299 3.673711 0.000000 6.076825 6.414527 2.719077 1.106954 2.186217 2.170053 2.833451 3.831050 2.763333 4.823633 3.243518 5.073325 4.431896 6.881279 0.000000 5.243530 6.226955 3.432491 1.108583 2.181129 2.173558 2.750933 3.098541 2.743581 4.240961 3.768920 4.960884 4.803352 6.303057 1.787015 0.000000 5.876639 6.227224 2.733261 2.181570 1.107131 2.865728 2.157040 3.416204 4.280425 4.547193 2.676673 4.813649 4.083667 6.795495 2.494913 3.089995 0.000000 5.153384 6.185109 3.332512 2.179369 1.109148 2.780095 2.167967 2.706141 4.207369 4.070655 3.404918 4.842429 4.615821 6.360833 3.091855 2.555314 1.785411 0.000000 7.090752 8.237350 2.171090 2.164330 2.821615 1.121100 4.196580 4.730716 2.167068 6.095324 5.294156 6.890839 6.587377 8.320745 3.078667 2.479831 3.233660 2.546472 0.000000 2.833563 4.498039 5.550316 3.452022 2.780447 4.578928 2.203903 1.094251 5.581414 2.173319 3.460250 3.449184 3.977999 4.211128 4.158526 2.992728 3.771502 2.537944 4.349152 0.000000 8.246906 8.831791 2.696666 2.798205 4.257387 2.181390 5.264649 6.060432 1.105032 7.140876 5.802706 7.540077 6.971091 9.142184 2.561158 3.109694 4.463806 4.761461 3.090904 6.067393 0.000000 8.974961 9.906146 2.728618 3.514476 4.784543 2.200452 6.053435 6.713402 1.107305 7.956603 6.863658 8.581127 8.127523 10.063440 3.787251 3.761270 5.005848 4.899525 2.526341 6.458084 1.791353 0.000000 7.623647 8.666992 3.426380 2.787993 4.239018 2.194124 5.198198 5.599798 1.104804 6.732393 6.090010 7.436886 7.187958 8.684592 3.113996 2.527874 4.810170 4.416876 2.501937 5.310790 1.795920 1.786963 0.000000 5.277666 4.686388 4.664133 3.497384 2.745563 4.721252 2.172148 3.448003 5.770447 3.871814 1.095906 3.394468 2.174118 5.679655 3.109258 4.107824 2.453746 3.714742 5.342855 4.362266 5.564388 6.693877 6.160256 0.000000 4.498783 2.848582 7.109816 5.489877 4.757382 6.927581 3.482165 3.976811 7.835858 3.445338 2.203676 2.176045 1.092982 4.220788 5.093513 5.708555 4.789904 5.564570 7.467631 5.070885 7.587014 8.858664 7.988839 2.525886 0.000000 9.003941 9.622653 1.025289 3.394841 4.042319 2.114002 5.486843 6.505430 2.597638 7.785284 6.083904 8.208704 7.484845 10.043313 3.600042 4.239691 3.718578 4.217930 2.610190 6.458104 2.854813 2.441858 3.649103 5.640658 8.102384 0.000000 7.851823 8.384996 1.024886 2.785390 2.780928 2.124107 4.219350 5.326704 3.386993 6.588190 4.794257 6.963739 6.217054 8.873500 3.128532 3.798451 2.213293 2.957777 2.506759 5.385214 3.677833 3.664594 4.267291 4.367155 6.851581 1.694593 0.000000 2.118517 2.117953 9.906734 7.684222 6.910026 9.121073 5.479759 4.449227 9.986060 3.125232 5.458910 3.124509 4.451861 1.100789 7.863570 7.249705 7.556062 7.061608 9.140836 4.897940 10.150855 11.003156 9.651900 6.480887 4.911307 10.907694 9.663253 0.000000 2.122616 2.123224 9.399638 7.014653 6.593993 8.489869 5.193407 4.208715 9.113309 2.930043 5.172832 2.928770 4.210298 1.107143 7.061875 6.442666 7.346171 6.907597 8.630407 4.686349 9.177649 10.171900 8.679602 6.181606 4.697484 10.377495 9.342454 1.841585 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:9,4,5,11,13,8,14,6,7,12,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:29OONCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s6;s1s8;s7;s2s10;s11s12;s1s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;s11;s13;s3;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9053698 0.2623823 0.2459706 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= 6555 NPrTT= 33235 LenC2= 5879 LenP2D= 19697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.87D-04 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.252818886076 -632.305320022021 -0.052501135945 -632.482217211549 -0.176897189528 -632.491769246635 -0.009552035086 -632.512154719774 -0.020385473139 -632.513172987476 -0.001018267702 -632.513220526758 -0.000047539282 -632.513229635987 -0.000009109229 -632.513276877785 -0.000047241798 -632.513276560316 0.000000317469 -632.513277143928 -0.000000583611 -632.513277171686 -0.000000027758 -632.513277175393 -0.000000003707 -632.513277175543 -0.000000000150 -632.513277175576 -0.000000000033 -632.513277175579 -0.000000000003 -632.513277176 16 6.294005571300e+02 -3.177505212146e+03 1.064084853419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248372. IVT= 107972 IEndB= 107972 NGot= 2818572288 MDV= 2712823937 LenX= 2712823937 LenY= 2712794596 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148971. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 2.87D+02 9.80D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 1.12D+02 2.08D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 5.96D-01 9.08D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 4.53D-04 2.57D-03. 48 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 3.55D-08 1.78D-05. 4 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 2.05D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 8.94D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.286 -9.570 121.959 9.114 6.770 87.607 293.846 -23.845 245.059 27.612 32.646 146.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT948.800S Tue Sep 5 07:07:20 2017 -18.80687 -18.80620 -13.96736 -10.01437 -9.96553 -9.96396 -9.92563 -9.91436 -9.91174 -9.90913 -9.90308 -9.89737 -9.88618 -9.88043 -1.02376 -0.93993 -0.79940 -0.78475 -0.71707 -0.68462 -0.67717 -0.64815 -0.61123 -0.57431 -0.56057 -0.53565 -0.50535 -0.46519 -0.46092 -0.45841 -0.44257 -0.42893 -0.42635 -0.39901 -0.39372 -0.38158 -0.36430 -0.35250 -0.35118 -0.33536 -0.32719 -0.32025 -0.31814 -0.30854 -0.30335 -0.29725 -0.29003 -0.28445 -0.26155 -0.21638 -0.17941 -0.17208 -0.03566 -0.02460 0.03091 0.05498 0.06464 0.07042 0.09283 0.10044 0.10487 0.10974 0.12056 0.12364 0.13510 0.13920 0.14694 0.15877 0.16070 0.16695 0.17200 0.18035 0.18377 0.19540 0.19998 0.20154 0.21075 0.22639 0.23390 0.23920 0.24770 0.24972 0.25337 0.26726 0.28147 0.29013 0.29339 0.30587 0.31602 0.32284 0.33110 0.34267 0.35415 0.36174 0.36917 0.37600 0.38616 0.39388 0.40530 0.40683 0.41114 0.41827 0.43128 0.43804 0.44819 0.46577 0.47704 0.49332 0.49921 0.52106 0.52273 0.53745 0.59038 0.59197 0.61845 0.61884 0.63527 0.66350 0.70583 0.73205 0.75500 0.76686 0.76923 0.79006 0.81094 0.83036 0.84605 0.86830 0.91089 0.92255 0.94424 0.95947 0.96234 0.97192 0.99904 1.02636 1.03239 1.04549 1.04803 1.07523 1.08118 1.08576 1.10489 1.13873 1.14790 1.16718 1.20223 1.24323 1.28680 1.29524 1.34664 1.37904 1.41097 1.47937 1.74239 1.75542 22.30368 22.45966 22.50463 22.54665 22.56780 22.62170 22.64507 22.66922 22.68518 22.70495 22.78046 31.47760 41.53252 41.54688 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.270761 -0.265419 -0.605281 -0.350729 -0.580641 -0.037074 0.557342 -0.526406 -0.719460 0.197986 -0.419282 0.160572 -0.333064 -0.204552 0.220144 0.195203 0.206648 0.200428 0.181795 0.256440 0.230720 0.205477 0.212567 0.239207 0.247151 0.268255 0.264575 0.238964 0.229194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.270761 -0.265419 -0.072451 0.064619 -0.173565 0.144721 0.557342 -0.269966 -0.070696 0.197986 -0.180075 0.160572 -0.085913 0.263606 0.00000 -4.19150661e-01 -3.31136400e-01 -2.12651606e-01 1.85285790e+02 -9.56985325e+00 1.21958673e+02 9.11350416e+00 6.77032522e+00 8.76065129e+01 -7.1153 -4.8707 -0.0009 -0.0006 0.0003 4.9859 20.5812 44.8478 52.2551 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2198 44.8373 52.2341 84.7929 102.6402 166.6529 198.0760 213.2689 228.6493 251.1498 283.4854 313.3622 385.4572 411.3653 421.8137 431.2216 469.5574 513.9574 593.0809 609.8291 624.6763 676.4099 715.9003 746.0492 775.2403 779.9233 812.8188 837.0389 847.0765 876.4089 907.6166 932.2028 944.3241 961.1809 976.0959 998.0740 1038.5610 1055.9055 1070.9175 1082.2154 1127.3377 1131.5204 1152.2869 1169.1191 1185.0273 1224.9771 1247.1936 1261.2412 1266.3614 1286.0859 1323.6936 1346.0011 1362.9021 1368.1921 1381.2634 1398.1615 1438.9698 1445.5037 1468.6594 1474.4042 1477.0243 1482.9521 1485.5330 1611.4420 1629.8938 1642.7448 2839.9194 2968.5736 2973.9869 2981.3791 2992.4418 3022.2502 3053.8808 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