Gaussian 09 GINC-KIMIK2033 CBGUSER 000206739 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.08966099999992 0 1 AuxInfo=1/0/N:14,15,9,10,11,13,12,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.1,15.4/rA:32P4OOO1C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s2;s3;s7;s8s12;s10;s11;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9520.inp" -scrdir="/scratch/" chk=000206739.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206739 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 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 3 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 2 3 4 5 10 11 6 7 8 9 12 16 13 17 18 19 20 14 21 22 15 23 24 13 25 26 27 28 29 30 31 32 1.665 1.6572 1.4799 1.8287 1.4526 1.4545 1.4001 1.3959 1.4105 1.4921 1.3966 1.0964 1.3938 1.0879 1.0972 1.1018 1.109 1.5169 1.1064 1.1096 1.5187 1.1075 1.1073 1.4012 1.0869 1.0905 1.0952 1.0976 1.1054 1.0944 1.098 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 5 5 8 5 5 12 6 6 13 6 6 6 18 18 19 2 2 2 14 14 21 3 3 3 15 15 23 7 7 13 8 8 12 10 10 10 27 27 28 11 11 11 30 30 31 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 10 11 6 7 7 8 9 9 12 16 16 13 17 17 18 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 13 25 25 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 101.7235 117.2955 100.4241 109.9638 106.8438 118.7708 116.353 116.7722 119.8598 118.61 121.5097 118.2476 122.6304 119.1203 119.7417 121.0585 119.1987 120.4296 119.7454 119.8242 112.9835 111.8739 112.4055 106.7626 106.0429 106.2942 111.5248 110.0495 100.7163 112.6129 111.954 109.3535 103.7103 108.2851 110.3332 111.9301 111.8828 110.4478 119.5118 120.3507 120.1365 120.5543 119.7695 119.676 111.3989 111.5464 112.0953 107.8562 107.1653 106.5049 111.7674 111.218 110.6835 108.4649 108.3313 106.1654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 7 7 1 1 6 6 5 5 9 9 5 5 5 8 8 8 5 5 16 16 6 6 17 17 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 7 7 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 2 2 2 3 3 3 5 5 5 5 5 5 10 10 10 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 10 10 10 11 11 11 6 7 6 7 6 7 14 21 22 15 23 24 8 9 8 9 12 16 12 16 13 17 13 17 18 19 20 18 19 20 13 25 13 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 26 8 26 -85.7436 34.222 164.4356 -53.9772 -178.9841 50.8495 -174.0538 4.3226 80.1893 -101.4343 -44.785 133.5914 -74.3936 51.3341 166.6813 167.2353 -73.7205 47.2657 179.2156 -1.2728 0.8875 -179.6009 -179.1543 0.4504 -0.8059 178.7988 -0.495 179.8224 179.9759 0.2932 169.2807 -70.1981 49.3097 -11.2118 109.3094 -131.1828 0.3141 179.9523 -179.298 0.3402 0.0296 -179.8154 179.712 -0.133 -167.1791 -46.5948 72.7421 68.5223 -170.8935 -51.5566 -55.1857 65.3985 -175.2646 174.4631 -64.1464 53.6161 57.9527 179.3432 -62.8944 -66.6272 54.7633 172.5258 0.0656 179.9107 -179.5734 0.2717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7692 LenP2D= 24710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.86D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00431 0.00473 0.00538 0.00721 0.00954 0.01535 0.01570 0.01685 0.02028 0.02066 0.02101 0.02114 0.02123 0.02138 0.02142 0.02516 0.05477 0.05611 0.05625 0.05690 0.05722 0.05753 0.05835 0.05905 0.07191 0.07329 0.08769 0.11114 0.11254 0.11689 0.13462 0.13603 0.13886 0.15685 0.15902 0.15982 0.15996 0.16000 0.16000 0.16000 0.16003 0.16014 0.16027 0.16083 0.16085 0.16240 0.18720 0.20692 0.21711 0.22006 0.22435 0.22521 0.22779 0.24041 0.24377 0.24838 0.25049 0.25582 0.30576 0.30772 0.32698 0.32787 0.32861 0.32892 0.33005 0.33101 0.33344 0.33527 0.33758 0.33917 0.33967 0.34085 0.34136 0.34290 0.34335 0.34780 0.35063 0.35198 0.37721 0.38189 0.39832 0.40853 0.41324 0.42149 0.45198 0.45814 0.46118 0.47765 0.72287 RFO step: Lambda=-1.29942984D-07. 1 2 3 0.00188760 0.00000405 0.00000000 0.00000200 0.00000005 0.00000005 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 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 3.29098 3.30960 3.00901 3.50407 2.82450 2.81492 2.69634 2.67361 2.67946 2.86907 2.66763 2.06649 2.67024 2.07133 2.08343 2.09094 2.08871 2.89255 2.09164 2.08500 2.88574 2.09557 2.09200 2.66960 2.06931 2.07080 2.09139 2.08604 2.08408 2.09010 2.08454 2.08496 1.82090 2.01488 1.75913 1.89752 1.86878 2.08042 2.05291 2.07703 2.07282 2.08739 2.12275 2.04671 2.13140 2.10508 2.09156 2.08170 2.10990 2.12160 2.07139 2.09019 1.93623 1.94245 1.93924 1.89114 1.89884 1.85320 1.93750 1.91240 1.80806 1.93914 1.95708 1.90510 1.85465 1.91309 1.90373 1.94552 1.95007 1.89606 2.08621 2.09362 2.10335 2.09755 2.08985 2.09579 1.91721 1.93146 1.92563 1.89037 1.89416 1.90425 1.92139 1.92848 1.93157 1.89609 1.89518 1.89024 -1.55301 0.52800 2.79414 -0.89128 -3.05015 0.96394 -3.10791 0.01130 1.27653 -1.88745 -0.88414 2.23507 -1.53907 0.60921 2.64035 -3.13342 -1.02894 1.04499 3.12054 -0.01842 0.00181 -3.13716 -3.12206 0.01092 -0.00351 3.12947 0.00043 -3.13921 3.13944 -0.00021 -3.11331 -1.00617 1.05514 0.03100 2.13814 -2.08374 0.00292 3.14109 -3.12992 0.00825 -0.00096 -3.13966 3.13867 -0.00004 -3.04682 -0.96036 1.14887 1.10356 -3.09317 -0.98394 -1.03371 1.05275 -3.12120 -3.13347 -1.03911 1.05453 1.06631 -3.12252 -1.02888 -1.05886 1.03549 3.12913 -0.00074 3.13796 -3.13888 -0.00019 0.00001 0.00004 -0.00023 0.00000 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-0.00085 0.00217 0.00210 0.00225 -0.00072 -0.00068 -0.00068 -0.00064 -0.00067 -0.00063 0.00179 0.00200 0.00191 -0.00110 -0.00112 -0.00117 0.00030 0.00009 0.00025 0.00004 -0.00013 0.00002 -0.00009 0.00006 -0.00027 -0.00023 -0.00007 -0.00002 0.00072 0.00083 0.00084 0.00050 0.00061 0.00063 -0.00007 0.00005 -0.00022 -0.00010 0.00013 0.00004 0.00008 0.00000 -0.00047 -0.00035 -0.00028 -0.00076 -0.00064 -0.00057 -0.00053 -0.00041 -0.00034 0.00004 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00005 0.00005 0.00013 -0.00007 0.00001 0.00007 0.00013 -0.00018 -0.00001 0.00010 0.00024 0.00007 -0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00010 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00003 0.00006 -0.00006 0.00003 0.00015 -0.00024 0.00005 -0.00014 -0.00016 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00008 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0.00006 0.00000 0.00001 0.00001 -0.00008 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00014 0.00026 -0.00029 -0.00011 0.00007 -0.00017 -0.00003 0.00003 0.00000 0.00002 -0.00007 0.00005 0.00000 0.00004 -0.00004 -0.00003 0.00000 0.00003 0.00014 0.00000 -0.00001 0.00009 -0.00019 -0.00004 0.00030 0.00000 -0.00023 -0.00004 -0.00003 -0.00002 0.00000 -0.00012 0.00004 -0.00001 0.00008 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00011 0.00017 -0.00001 0.00005 -0.00015 0.00005 0.00003 0.00000 0.00005 0.00000 -0.00001 -0.00007 -0.00221 -0.00190 -0.00194 0.00403 0.00392 0.00408 -0.00185 -0.00187 -0.00181 -0.00183 -0.00183 -0.00185 0.00189 0.00204 0.00191 -0.00111 -0.00117 -0.00122 -0.00003 0.00032 -0.00001 0.00034 0.00002 0.00018 0.00000 0.00016 0.00004 0.00004 -0.00030 -0.00031 0.00083 0.00104 0.00099 0.00120 0.00141 0.00136 -0.00002 -0.00013 -0.00018 -0.00029 -0.00007 -0.00004 -0.00006 -0.00004 -0.00088 -0.00078 -0.00061 -0.00105 -0.00095 -0.00079 -0.00099 -0.00089 -0.00072 -0.00007 -0.00006 -0.00012 0.00007 0.00008 0.00003 0.00002 0.00004 -0.00002 0.00005 0.00003 0.00016 0.00014 3.29100 3.30948 3.00891 3.50395 2.82440 2.81506 2.69633 2.67358 2.67945 2.86899 2.66763 2.06650 2.67024 2.07132 2.08344 2.09093 2.08877 2.89255 2.09165 2.08501 2.88566 2.09556 2.09196 2.66962 2.06931 2.07080 2.09140 2.08603 2.08409 2.09011 2.08456 2.08497 1.82090 2.01486 1.75927 1.89778 1.86849 2.08031 2.05298 2.07686 2.07279 2.08742 2.12275 2.04673 2.13133 2.10512 2.09155 2.08174 2.10986 2.12157 2.07139 2.09023 1.93637 1.94245 1.93923 1.89124 1.89865 1.85317 1.93780 1.91239 1.80784 1.93910 1.95706 1.90509 1.85466 1.91297 1.90377 1.94552 1.95014 1.89606 2.08621 2.09364 2.10333 2.09756 2.08986 2.09577 1.91711 1.93162 1.92562 1.89042 1.89401 1.90430 1.92142 1.92848 1.93162 1.89609 1.89517 1.89017 -1.55522 0.52610 2.79220 -0.88724 -3.04623 0.96802 -3.10976 0.00943 1.27471 -1.88928 -0.88597 2.23322 -1.53717 0.61126 2.64225 -3.13452 -1.03011 1.04377 3.12051 -0.01810 0.00179 -3.13681 -3.12204 0.01110 -0.00351 3.12963 0.00048 -3.13917 3.13913 -0.00052 -3.11248 -1.00513 1.05613 0.03220 2.13955 -2.08238 0.00290 3.14095 -3.13010 0.00795 -0.00102 -3.13971 3.13860 -0.00008 -3.04769 -0.96114 1.14826 1.10251 -3.09412 -0.98473 -1.03469 1.05186 -3.12193 -3.13354 -1.03917 1.05441 1.06638 -3.12243 -1.02885 -1.05884 1.03553 3.12911 -0.00068 3.13799 -3.13872 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000022 0.007827 0.001889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.797218e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 2 3 4 5 10 11 6 7 8 9 12 16 13 17 18 19 20 14 21 22 15 23 24 13 25 26 27 28 29 30 31 32 1.7415 1.7514 1.5923 1.8543 1.4947 1.4896 1.4268 1.4148 1.4179 1.5182 1.4117 1.0935 1.413 1.0961 1.1025 1.1065 1.1053 1.5307 1.1068 1.1033 1.5271 1.1089 1.107 1.4127 1.095 1.0958 1.1067 1.1039 1.1028 1.106 1.1031 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 1 6 5 5 8 5 5 12 6 6 13 6 6 6 18 18 19 2 2 2 14 14 21 3 3 3 15 15 23 7 7 13 8 8 12 10 10 10 27 27 28 11 11 11 30 30 31 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 10 11 6 7 7 8 9 9 12 16 16 13 17 17 18 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 13 25 25 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 104.3297 115.4442 100.7907 108.7198 107.0734 119.1991 117.623 119.0051 118.764 119.5986 121.6245 117.2676 122.1202 120.612 119.8373 119.2727 120.8881 121.5587 118.6819 119.7593 110.9379 111.2941 111.1101 108.3546 108.7958 106.1807 111.0107 109.5722 103.5945 111.1043 112.1326 109.1545 106.2637 109.612 109.0758 111.4701 111.7307 108.6362 119.531 119.9557 120.513 120.1805 119.7396 120.0797 109.8482 110.6642 110.3305 108.3102 108.5273 109.1054 110.0877 110.4938 110.6709 108.638 108.5855 108.3028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 7 7 1 1 6 6 5 5 9 9 5 5 5 8 8 8 5 5 16 16 6 6 17 17 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 7 7 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 2 2 2 3 3 3 5 5 5 5 5 5 10 10 10 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 10 10 10 11 11 11 6 7 6 7 6 7 14 21 22 15 23 24 8 9 8 9 12 16 12 16 13 17 13 17 18 19 20 18 19 20 13 25 13 25 12 26 12 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 26 8 -88.9811 30.252 160.0926 -51.0666 -174.7607 55.2294 -178.0699 0.6477 73.1396 -108.1428 -50.6575 128.0601 -88.1821 34.9054 151.2808 -179.5315 -58.9538 59.8732 178.794 -1.0553 0.1035 -179.7458 -178.881 0.6255 -0.2012 179.3053 0.0247 -179.8637 179.8764 -0.012 -178.3797 -57.6494 60.4549 1.776 122.5063 -119.3894 0.1673 179.971 -179.3311 0.4726 -0.055 -179.8895 179.8323 -0.0022 -174.5698 -55.0246 65.8255 63.2293 -177.2255 -56.3754 -59.2272 60.318 -178.8319 -179.5344 -59.5365 60.4199 61.0952 -178.9069 -58.9505 -60.6684 59.3294 179.2859 -0.0422 179.7917 -179.8448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.08966099999992 AuxInfo=1/0/N:14,15,9,10,11,13,12,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.1,15.4/rA:32P4OOO1C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s2;s3;s7;s8s12;s10;s11;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.665040 0.000000 1.657226 2.576839 0.000000 1.479928 2.687482 2.571251 0.000000 1.828718 2.686710 2.801235 2.852997 0.000000 2.802473 4.012892 3.517060 3.377336 1.400065 0.000000 2.781591 2.830580 3.694933 3.959419 1.395856 2.439546 0.000000 4.107193 5.082626 4.776347 4.740456 2.412252 1.410500 2.797719 0.000000 3.132643 4.686980 3.586797 3.162094 2.537627 1.492127 3.820402 2.502875 0.000000 2.651323 1.452563 3.319334 3.086107 4.051239 5.298600 4.252052 6.447371 5.751328 0.000000 2.652105 2.980012 1.454536 3.895239 3.155707 3.962823 3.601364 4.943508 4.381578 3.877934 0.000000 4.090030 4.213052 4.904852 5.164585 2.415166 2.820533 1.396580 2.427274 4.312324 5.617143 4.658985 0.000000 4.607706 5.158781 5.344520 5.476350 2.779279 2.433889 2.416926 1.393847 3.789089 6.575716 5.232647 1.401152 0.000000 3.261468 2.455135 4.335969 3.089299 4.578088 5.679982 4.857065 6.815633 6.017595 1.516873 5.160013 6.143402 7.007998 0.000000 3.896538 4.216139 2.338672 4.884596 4.609607 5.249684 5.111781 6.227123 5.395662 4.770973 1.518736 6.109364 6.601041 6.111194 0.000000 2.914367 2.312178 3.801216 4.165489 2.174791 3.435437 1.096424 3.894048 4.710470 3.633999 3.586924 2.155593 3.407341 4.351407 5.061192 0.000000 4.968981 6.084638 5.537950 5.421645 3.401486 2.166924 3.885554 1.087861 2.700352 7.414451 5.760628 3.410512 2.152789 7.720605 6.928653 4.981842 0.000000 4.214900 5.744696 4.649064 4.125479 3.450964 2.169971 4.604733 2.625465 1.097191 6.812827 5.380736 4.831921 4.014542 6.988445 6.329712 5.579536 2.364643 0.000000 3.210377 4.809680 3.122651 3.351723 2.946453 2.159981 4.244776 3.178091 1.101829 5.818359 3.871248 4.837452 4.399960 6.283400 4.646884 5.048311 3.362289 1.764987 0.000000 2.903445 4.481681 3.612455 2.437769 2.827132 2.172009 4.165568 3.316553 1.108952 5.337585 4.692851 4.854922 4.506947 5.379209 5.690842 4.916057 3.577891 1.762416 1.769024 0.000000 2.824640 2.106186 2.985109 3.121891 4.477485 5.616656 4.893011 6.868237 5.848581 1.106405 3.642129 6.286197 7.145674 2.194457 4.223416 4.382422 7.778033 6.926293 5.726263 5.420495 0.000000 3.511531 1.985074 4.034514 4.151354 4.653466 5.995149 4.543628 7.022130 6.621169 1.109587 4.244146 5.832696 6.950478 2.188741 5.081790 3.705922 8.044970 7.685465 6.682033 6.305207 1.808036 0.000000 2.986205 3.536165 2.086375 4.269761 2.830199 3.392154 3.228978 4.161429 3.946814 4.674343 1.107471 4.032382 4.433170 5.850695 2.188466 3.478905 4.926865 4.839649 3.456138 4.502065 4.592829 5.043240 0.000000 2.805086 2.475575 2.112120 4.165076 3.304538 4.392454 3.369472 5.294415 5.056595 3.341762 1.107286 4.485212 5.329974 4.738703 2.187737 3.031296 6.228321 6.085821 4.726442 5.293825 3.285791 3.457630 1.819173 0.000000 4.941457 4.760361 5.732038 6.067415 3.403273 3.907370 2.160012 3.410535 5.399091 6.097094 5.322423 1.086860 2.161857 6.641869 6.739375 2.480721 4.304961 5.896146 5.906209 5.922455 6.847072 6.129433 4.732256 4.974333 0.000000 5.698176 6.200322 6.396014 6.541082 3.869778 3.420304 3.404352 2.154388 4.656469 7.615019 6.199267 2.159950 1.090500 8.023955 7.519644 4.304715 2.476334 4.688959 5.269344 5.419143 8.212771 7.936604 5.332470 6.283804 2.486739 0.000000 4.288384 3.398838 5.197577 4.028114 5.664306 6.769957 5.895387 7.910325 7.056471 2.170823 5.986921 7.172291 8.080019 1.095152 6.788413 5.306730 8.812533 8.021296 7.283158 6.370129 2.608556 2.517038 6.767316 5.511684 7.607141 9.085192 0.000000 3.532229 2.643708 4.858167 3.471881 4.448378 5.550495 4.517114 6.529023 6.071933 2.174548 5.580532 5.675683 6.578675 1.097639 6.709207 3.995180 7.450865 6.980935 6.503504 5.477567 3.105729 2.584181 6.119374 5.087255 6.083016 7.531470 1.772387 0.000000 3.055993 2.851821 4.174788 2.398451 4.475097 5.370103 5.043140 6.587097 5.458283 2.187252 5.253782 6.317775 6.987059 1.105352 6.169623 4.765393 7.392286 6.376484 5.738168 4.679616 2.520283 3.117614 5.896849 5.060280 6.959687 8.021326 1.770787 1.765218 0.000000 4.782614 4.935889 3.322468 5.887530 5.243341 5.871669 5.538248 6.676048 6.153066 5.544016 2.176480 6.384967 6.902978 6.958584 1.094414 5.447546 7.367722 7.033015 5.402421 6.572202 5.069596 5.685017 2.539196 2.592892 6.894656 7.731133 7.617322 7.496816 7.117324 0.000000 4.113233 4.211758 2.625755 4.944788 5.173191 5.943876 5.673545 7.030496 6.029909 4.423117 2.172383 6.800231 7.401473 5.774815 1.098012 5.466973 7.775119 7.015574 5.319184 6.146589 3.696520 4.689608 3.103833 2.512625 7.401826 8.365886 6.304522 6.501823 5.875921 1.778924 0.000000 4.173226 4.853432 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4.461430 5.473273 4.825658 6.579333 5.757489 2.175367 5.639544 6.065513 6.838668 1.102846 6.835240 4.426177 7.441591 6.771973 5.916566 5.126729 2.510012 3.107102 6.069005 5.371810 6.611690 7.844344 1.793533 1.797713 0.000000 4.940735 5.231496 3.390587 6.107657 5.382680 5.856417 5.825893 6.672973 5.985971 5.972897 2.171507 6.651825 7.036719 7.439709 1.106034 5.837022 7.280189 6.660014 5.099978 6.601793 5.688220 5.957177 2.541039 2.541188 7.238609 7.862849 8.093449 7.874830 7.666771 0.000000 4.335499 4.733305 2.654289 5.149306 5.352278 5.889971 6.063900 6.996369 5.731803 5.135805 2.174456 7.145659 7.557477 6.570168 1.103093 6.016172 7.619048 6.527594 4.772722 6.076077 4.563579 5.262569 3.105375 2.537349 7.852227 8.514684 7.094543 7.219797 6.714292 1.794424 0.000000 4.339125 5.203986 2.664451 5.205164 4.839681 4.980832 5.677994 5.927522 4.709764 5.994725 2.176863 6.522738 6.629781 7.316218 1.103315 5.941195 6.373404 5.300285 3.689807 5.298313 5.556546 6.297862 2.534823 3.107786 7.326098 7.498307 8.027052 7.862503 7.282665 1.794014 1.788442 0.000000 0.6220929 0.4037268 0.3331633 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= 188 188 188 188 189 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 40835 LenC2= 7637 LenP2D= 24337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.59D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -994.828535017351 -994.755258008943 0.073277008408 -995.091250112163 -0.335992103220 -994.088004911154 1.003245201010 -995.263603448021 -1.175598536867 -995.323936376936 -0.060332928915 -995.328252700838 -0.004316323902 -995.328546562723 -0.000293861885 -995.328610805135 -0.000064242412 -995.328612840727 -0.000002035592 -995.328599180368 0.000013660358 -995.328598176760 0.000001003608 -995.328599651869 -0.000001475109 -995.328599670513 -0.000000018645 -995.328599701846 -0.000000031333 -995.328599703940 -0.000000002094 -995.328599704004 -0.000000000064 -995.328599704024 -0.000000000020 -995.328599704 18 9.921801236949e+02 -4.749643213309e+03 1.556303628016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94589054e-01 6.47928247e-02 1.37852099e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050989674 0.005389460 0.073096613 0.000228571 0.015530193 0.017141797 -0.009136561 -0.028938910 -0.000758850 -0.025639087 0.010114477 -0.118008148 -0.011540960 0.002519348 -0.000401922 0.014275089 -0.004543865 -0.006353813 -0.005524691 0.009425379 0.014356151 -0.000756678 -0.001708220 -0.003278619 -0.006323825 -0.006649886 -0.018262483 -0.016773750 0.009198490 0.014353600 -0.001098371 -0.014572050 0.009633584 0.003067120 0.004057054 0.005193495 0.010695987 0.004521611 0.007203340 -0.000389136 0.002719698 -0.014666424 -0.001676143 -0.005636509 0.002020890 0.000030143 -0.002001835 -0.003099046 0.003203906 -0.002299625 -0.003411464 0.005764949 0.000402197 0.001616379 -0.002656491 -0.002827528 0.001205506 -0.000680667 -0.000840617 0.003530989 -0.001425834 -0.000206392 -0.001234732 -0.005808990 -0.001357189 -0.005466835 -0.000357620 0.000774986 0.003929520 0.002102502 -0.000398404 0.000756885 0.000300893 0.003267518 0.004506049 0.003662487 0.000950857 0.001198558 -0.007472285 0.001737699 0.001755720 0.001965578 0.003448823 0.004326792 -0.000135032 -0.001977911 0.002917089 0.001300665 -0.001920017 0.007090033 -0.003762162 0.002767743 0.000462763 0.003570717 -0.000946573 -0.001353418 0.118008148 0.016802049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.356418183227 -995.356450350947 -0.000032167720 -995.356438956186 0.000011394761 -995.356451432557 -0.000012476371 -995.356451908180 -0.000000475623 -995.356451933238 -0.000000025058 -995.356451934340 -0.000000001102 -995.356451934405 -0.000000000065 -995.356451934399 0.000000000005 -995.356451934 9 9.909704812647e+02 -4.679210343302e+03 1.521959503722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.482302 -18.783836 -18.777344 -18.731074 -9.954368 -9.951999 -9.937396 -9.933916 -9.922442 -9.921926 -9.918425 -9.917235 -9.890837 -9.890812 -9.884003 -6.453292 -4.670582 -4.669554 -4.667688 -0.952482 -0.915825 -0.864710 -0.794793 -0.712953 -0.702249 -0.684916 -0.679281 -0.628697 -0.591768 -0.562940 -0.558194 -0.540662 -0.511498 -0.468548 -0.454901 -0.430031 -0.426286 -0.418980 -0.412515 -0.395162 -0.378945 -0.376037 -0.372512 -0.366511 -0.358593 -0.345483 -0.341518 -0.335538 -0.326871 -0.324991 -0.320737 -0.314702 -0.311700 -0.295552 -0.281974 -0.248939 -0.244617 -0.238757 -0.231957 -0.225556 -0.222907 -0.067400 -0.048329 -0.024851 0.011970 0.048850 0.062009 0.084221 0.086523 0.097525 0.103121 0.106639 0.113533 0.116316 0.125568 0.127381 0.133973 0.139713 0.149793 0.159959 0.166123 0.167607 0.171515 0.173088 0.177853 0.179256 0.186085 0.191380 0.194440 0.207311 0.221588 0.233854 0.242444 0.248599 0.256712 0.264313 0.266497 0.275112 0.283045 0.289240 0.292375 0.297869 0.299634 0.313875 0.320449 0.332138 0.344529 0.351465 0.357107 0.360366 0.370680 0.377980 0.391915 0.400415 0.403020 0.409003 0.427360 0.435746 0.444952 0.457897 0.470064 0.483071 0.510687 0.514873 0.553079 0.567126 0.592498 0.600099 0.613141 0.625660 0.663528 0.690135 0.702944 0.728920 0.748500 0.768610 0.799019 0.804492 0.833934 0.845861 0.869117 0.888315 0.895381 0.907159 0.920717 0.935914 0.966185 0.976660 0.983973 1.000912 1.012730 1.023549 1.034631 1.073139 1.078734 1.082305 1.090409 1.100211 1.108405 1.118295 1.137091 1.156203 1.170581 1.191735 1.242232 1.258545 1.291318 1.317289 1.333075 1.468191 1.566261 1.572857 1.770660 4.705883 4.769129 4.819498 6.335823 22.310153 22.475495 22.496303 22.538300 22.563930 22.619691 22.624798 22.637750 22.659878 22.681207 22.773995 41.461133 41.502068 41.565042 166.713661 106.132782 29.117885 29.117880 29.118884 15.960711 15.960291 15.955962 15.953086 15.954651 15.955878 15.955746 15.954886 15.955075 15.956669 15.956785 15.606744 14.671955 14.671772 14.673966 2.478636 2.644699 2.806358 1.507040 1.560052 1.618014 1.575189 1.574729 1.514563 1.795040 1.480657 1.518274 1.482827 1.746266 1.214590 1.575675 1.365575 1.261758 1.048291 1.335928 1.464907 1.252245 1.072859 1.404012 1.447153 1.505513 1.174593 1.255996 1.503115 1.117740 1.284190 1.236385 1.355847 1.587138 1.751109 2.043462 1.929834 1.646447 2.077124 1.330271 2.118002 2.191531 1.524527 1.411958 3.215789 2.481323 2.117494 1.941785 1.810106 1.271498 1.617881 1.623138 1.133548 1.396175 1.446546 1.217695 1.291916 1.239932 1.348365 1.408763 1.157547 1.155980 1.060303 1.164672 1.111125 1.265479 0.953797 1.105357 1.225618 1.151157 1.405705 1.149948 1.238097 1.240018 1.253919 1.415416 1.353904 1.283464 1.519369 1.536297 1.293260 1.322019 1.398157 1.325452 1.540799 1.811332 1.593260 1.862236 1.525550 2.177538 1.942189 2.000786 1.862302 1.581536 1.968038 2.184607 2.289947 2.039058 2.231548 2.124702 2.076347 2.063034 1.983182 1.987762 2.126730 2.279232 2.386426 2.528593 2.070137 2.747229 2.492888 2.393293 2.722411 2.350852 2.593804 2.565245 2.554060 2.802335 2.628179 2.751509 2.851806 2.952265 2.973207 2.861276 2.914569 2.915200 2.903256 2.826422 3.039708 2.960734 2.931396 2.982667 2.809290 3.065731 2.640175 2.558121 2.635597 2.662662 2.659366 2.708545 2.728537 2.690117 2.831346 2.709871 2.758075 2.792674 2.867117 2.782628 2.717740 2.852480 2.982093 4.851126 4.904050 5.310633 11.460119 11.525174 11.494380 25.503855 57.408897 57.404926 57.405486 57.410808 57.405138 57.381791 57.382450 57.395730 57.396636 57.393208 57.383409 105.850434 105.848720 105.842688 431.542426 9.909704812647D+02 PT2285.500S 2017-11-14T12:33:41.000+01:00 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 P O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.351853 -0.553222 -0.486002 -0.617973 -0.368364 0.406910 -0.234157 -0.411652 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15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74228 1.22725 0.95499 1.02538 1.03806 0.28801 1.83114 1.82670 1.83115 0.16467 0.16642 0.16426 0.58505 0.51852 0.58407 0.34836 0.30809 0.11119 1.13242 0.85939 0.93461 0.96044 1.01652 1.20685 1.17496 0.30572 0.47797 0.47922 1.13249 0.85931 0.94014 0.96791 1.29263 1.06630 1.02482 0.51416 0.39453 0.29710 1.13271 0.85905 0.96390 1.01577 1.18666 1.18590 0.94183 0.48922 0.48890 0.34914 1.17434 0.81390 0.73006 0.65892 0.86424 0.87262 0.87946 0.06803 0.15462 0.15540 1.17445 0.81389 0.76116 0.40154 0.90834 0.81632 0.83287 -0.22777 0.05623 0.05480 1.17441 0.81401 0.75692 0.54515 0.95101 0.81920 0.83439 0.05691 0.15737 0.13103 1.17440 0.81405 0.75410 0.53993 0.92165 0.83665 0.85104 0.13691 0.19121 0.17634 1.17416 0.81428 0.72087 0.74192 0.94510 0.90108 0.89832 0.23034 0.19508 0.18914 1.17447 0.81424 0.75119 0.59586 0.68568 0.93122 0.94453 0.06960 0.10771 0.16411 1.17445 0.81425 0.74832 0.60543 0.96435 0.91495 0.69142 0.17803 0.08940 0.04276 1.17440 0.81415 0.75379 0.53049 0.90810 0.84119 0.85894 -0.04233 0.20330 0.19496 1.17444 0.81413 0.75896 0.52689 0.93991 0.81935 0.83719 0.11171 0.12561 0.10549 1.17424 0.81440 0.72845 0.67288 0.92443 0.87821 0.91473 0.21027 0.13864 0.19259 1.17423 0.81435 0.72719 0.67682 0.93233 0.85979 0.92265 0.23188 0.11476 0.20456 0.51084 0.19721 0.51557 0.24450 0.51158 0.26908 0.50479 0.24037 0.50168 0.21910 0.51348 0.25943 0.51578 0.26469 0.51469 0.27013 0.51414 0.26457 0.51500 0.24798 0.51536 0.25257 0.50697 0.28509 0.50882 0.26984 0.50600 0.23123 0.50726 0.28789 0.50837 0.25841 0.50864 0.26240 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 P O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.284420 -0.548108 -0.489385 -0.613085 -0.371586 0.408166 -0.240404 -0.396259 -0.810274 -0.238603 -0.223356 -0.236991 -0.213686 -0.648849 -0.658547 0.291948 0.239931 0.219342 0.254841 0.279215 0.227092 0.219524 0.215184 0.221292 0.237021 0.232077 0.207937 0.221340 0.262778 0.204850 0.233214 0.228961 0.00000 5.56243583e-01 1.26777571e-01 1.51467440e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4138 0.3222 3.8499 4.1140 -83.3345 -94.3508 -101.4760 -3.5584 -5.8570 -0.2616 9.7192 -1.2970 -8.4222 -3.5584 -5.8570 -0.2616 58.8058 11.6434 -6.7682 15.6983 22.4769 -0.3940 32.9587 4.1679 4.5106 19.3917 -2428.9914 -1553.1853 -901.5031 -44.2284 -41.0444 -13.0640 71.1866 -84.2985 78.4399 -695.4645 -606.7673 -376.6170 48.4483 -14.9803 12.7436 0 -995.3564519 9.063E-9 4.316E-5 7.2260144,-0.9642803,-6.2617341,-2.6456185,-4.354519,-0.1944928 C01 [X(C11H17O3P1)] 0.5562436 0.1267776 1.5146744 @ -0.000071278 0.000047991 -0.000260219 0.000027725 -0.000031714 0.000046772 0.000077506 -0.000053073 -0.000067278 0.000036337 0.000009528 0.000230061 -0.000005288 -0.000005381 -0.000014795 0.000018708 -0.000030853 0.000014639 -0.000000854 0.000010901 -0.000017462 0.000002977 -0.000006341 0.000012081 0.000017312 0.000007488 0.000028632 -0.000047947 0.000042038 -0.000060805 -0.000041958 -0.000010050 0.000119228 -0.000011324 0.000001416 0.000014766 0.000008314 -0.000002660 0.000006256 0.000019264 -0.000003572 0.000006030 -0.000002139 0.000029851 -0.000011449 -0.000005321 -0.000001670 0.000005013 -0.000000490 -0.000006689 0.000005971 0.000002355 0.000001857 -0.000009025 -0.000005943 -0.000007312 0.000017820 -0.000002499 -0.000005221 -0.000011140 0.000003221 -0.000000987 -0.000003031 0.000012376 0.000001473 -0.000006775 -0.000011092 0.000002361 -0.000011890 -0.000001924 0.000008386 -0.000011446 -0.000001948 0.000008278 -0.000000648 -0.000000058 -0.000002050 0.000012545 -0.000000532 -0.000004743 -0.000018540 -0.000000303 0.000006216 -0.000011469 0.000004608 -0.000004477 -0.000012298 -0.000004990 0.000002351 0.000008203 -0.000009399 0.000002165 -0.000001329 -0.000005418 -0.000005505 0.000001581 211.08966099999992 AuxInfo=1/0/N:14,15,9,10,11,13,12,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.1,15.4/rA:32P4OOO1C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s2;s3;s7;s8s12;s10;s11;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000206739 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.08966099999992 0 1 AuxInfo=1/0/N:14,15,9,10,11,13,12,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.1,15.4/rA:32P4OOO1C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s2;s3;s7;s8s12;s10;s11;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10200.inp" -scrdir="/scratch/" chk=000206739-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206739 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 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000284 0.000063 0.080644 0.025912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.153208e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.9238858583 192 440 192 61 61 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 32 32 32 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 0 211.08966099999992 AuxInfo=1/0/N:14,15,9,10,11,13,12,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.1,15.4/rA:32P4OOO1C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s2;s3;s7;s8s12;s10;s11;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.741510 0.000000 1.751367 2.758606 0.000000 1.592298 2.819754 2.718954 0.000000 1.854271 2.771345 2.900435 2.975655 0.000000 2.832049 4.121566 3.533564 3.507005 1.426844 0.000000 2.834004 2.918999 3.873896 4.079429 1.414816 2.480851 0.000000 4.140100 5.186730 4.815003 4.860939 2.429020 1.417909 2.818864 0.000000 3.144880 4.786799 3.497484 3.276426 2.577711 1.518248 3.880621 2.551074 0.000000 2.771391 1.494661 3.574706 3.202698 4.164775 5.439783 4.357483 6.579064 5.889609 0.000000 2.795736 3.196662 1.489593 4.097886 3.363622 4.075069 3.925087 5.089096 4.364636 4.144487 0.000000 4.152842 4.316716 5.074982 5.292163 2.445783 2.865351 1.411650 2.449371 4.383525 5.735246 4.979647 0.000000 4.665967 5.273529 5.459875 5.608954 2.811889 2.470693 2.440153 1.413031 3.859003 6.710178 5.478912 1.412692 0.000000 3.522856 2.493497 4.744442 3.457042 4.710630 5.906047 4.836895 6.969170 6.358562 1.530671 5.503187 6.108467 7.062981 0.000000 4.079121 4.590353 2.413488 5.111736 4.733361 5.183024 5.391127 6.164749 5.154834 5.300749 1.527068 6.344079 6.684748 6.717519 0.000000 2.940084 2.358482 3.997635 4.242999 2.170378 3.461397 1.093537 3.912185 4.747037 3.698803 3.942641 2.184841 3.438570 4.209562 5.457921 0.000000 5.000391 6.193932 5.541051 5.538238 3.423505 2.168811 3.914952 1.096102 2.738923 7.553400 5.858087 3.440235 2.176152 7.916425 6.770221 5.008273 0.000000 4.244185 5.864264 4.492459 4.303836 3.484525 2.171848 4.652575 2.641377 1.102503 6.988054 5.245970 4.880007 4.052922 7.414131 5.892071 5.612845 2.364242 0.000000 3.025093 4.701008 2.812603 3.275764 2.892303 2.179334 4.235542 3.299211 1.106477 5.741555 3.663427 4.900160 4.520457 6.432592 4.226384 4.982348 3.531657 1.791114 0.000000 3.045784 4.705616 3.698800 2.648224 2.906921 2.176128 4.241939 3.278456 1.105295 5.605398 4.837714 4.893880 4.502890 5.870519 5.671027 4.991573 3.500071 1.795116 1.768496 0.000000 2.823742 2.137179 3.239568 2.968507 4.522755 5.649573 4.997402 6.916313 5.825714 1.106849 3.995079 6.406870 7.242620 2.188180 4.913541 4.492537 7.814109 6.921641 5.522822 5.488473 0.000000 3.604773 2.055868 4.145217 4.258487 4.822221 6.173908 4.774080 7.226445 6.744904 1.103333 4.364558 6.096276 7.202310 2.198372 5.456274 3.939676 8.245426 7.839577 6.540624 6.568951 1.801074 0.000000 3.022677 3.520443 2.134827 4.452507 2.919835 3.493122 3.341173 4.284671 4.022576 4.733577 1.108926 4.174690 4.582952 5.972955 2.191182 3.553205 5.048221 4.797651 3.459676 4.692401 4.775033 4.967827 0.000000 3.020821 2.774292 2.126569 4.390642 3.714139 4.707996 3.965296 5.680719 5.191407 3.577884 1.107040 5.098044 5.852136 5.027087 2.193009 3.677452 6.560468 6.136676 4.606691 5.564099 3.565219 3.555560 1.799959 0.000000 5.010041 4.856824 5.929698 6.191400 3.438490 3.960382 2.176139 3.444409 5.478551 6.202771 5.680410 1.095032 2.183041 6.523465 7.050289 2.519848 4.347797 5.954210 5.975929 5.968644 6.989796 6.412530 4.875263 5.638189 0.000000 5.761726 6.322164 6.513644 6.673102 3.907678 3.456494 3.435206 2.175707 4.726263 7.754708 6.450254 2.179062 1.095821 8.062106 7.593330 4.349708 2.500681 4.723457 5.419548 5.395426 8.320739 8.207844 5.492148 6.821755 2.517913 0.000000 4.490659 3.447798 5.537902 4.270827 5.794013 6.974042 5.925301 8.065271 7.338503 2.172122 6.287383 7.194909 8.168400 1.106719 7.382469 5.248739 9.000387 8.395787 7.356658 6.792840 2.548426 2.536085 6.865573 5.741921 7.567772 9.163395 0.000000 3.933705 2.719185 5.304015 4.092107 4.723822 5.970590 4.548902 6.857173 6.649750 2.180383 5.903890 5.687666 6.745905 1.103887 7.239686 3.822476 7.845826 7.669460 6.849214 6.232307 3.104892 2.553890 6.209727 5.368401 5.949913 7.673105 1.791929 0.000000 3.263763 2.799227 4.639443 2.763150 4.461429 5.473273 4.825659 6.579333 5.757489 2.175367 5.639544 6.065513 6.838668 1.102846 6.835240 4.426177 7.441591 6.771973 5.916566 5.126729 2.510011 3.107101 6.069006 5.371809 6.611691 7.844345 1.793533 1.797713 0.000000 4.940736 5.231496 3.390587 6.107658 5.382680 5.856416 5.825893 6.672973 5.985971 5.972897 2.171508 6.651825 7.036719 7.439709 1.106034 5.837021 7.280189 6.660014 5.099978 6.601793 5.688221 5.957178 2.541039 2.541189 7.238609 7.862849 8.093449 7.874830 7.666771 0.000000 4.335500 4.733305 2.654289 5.149306 5.352278 5.889971 6.063901 6.996369 5.731803 5.135805 2.174456 7.145659 7.557478 6.570168 1.103093 6.016172 7.619048 6.527595 4.772721 6.076077 4.563579 5.262570 3.105376 2.537350 7.852227 8.514684 7.094542 7.219797 6.714292 1.794425 0.000000 4.339126 5.203986 2.664451 5.205164 4.839681 4.980831 5.677995 5.927522 4.709764 5.994725 2.176864 6.522739 6.629781 7.316218 1.103315 5.941195 6.373404 5.300286 3.689807 5.298313 5.556546 6.297863 2.534823 3.107786 7.326098 7.498308 8.027052 7.862504 7.282665 1.794014 1.788442 0.000000 C11H17O3P 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 0 211.08966099999992 AuxInfo=1/0/N:14,15,9,10,11,13,12,8,7,6,5,4,2,3,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.1,15.4/rA:32P4OOO1C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s6;s2;s3;s7;s8s12;s10;s11;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6220929 0.4037268 0.3331633 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= 8256 NPrTT= 40835 LenC2= 7637 LenP2D= 24337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.59D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -994.851822988699 -994.530216581862 0.321606406837 -994.952032690633 -0.421816108771 -994.179901034762 0.772131655871 -995.337432677864 -1.157531643102 -995.344755565078 -0.007322887214 -995.355986308793 -0.011230743715 -995.356437128774 -0.000450819981 -995.356492449441 -0.000055320667 -995.356501995183 -0.000009545742 -995.356477188241 0.000024806942 -995.356477093319 0.000000094922 -995.356477477250 -0.000000383932 -995.356477695577 -0.000000218327 -995.356477737553 -0.000000041976 -995.356477738638 -0.000000001085 -995.356477738782 -0.000000000144 -995.356477738796 -0.000000000014 -995.356477738783 0.000000000013 -995.356477739 19 9.909703268412e+02 -4.679210286817e+03 1.521959596379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256513. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.07D-15 1.01D-09 XBig12= 2.63D+02 6.05D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.07D-15 1.01D-09 XBig12= 8.47D+01 2.20D+00. 96 vectors produced by pass 2 Test12= 8.07D-15 1.01D-09 XBig12= 2.40D-01 5.92D-02. 96 vectors produced by pass 3 Test12= 8.07D-15 1.01D-09 XBig12= 4.60D-05 5.47D-04. 56 vectors produced by pass 4 Test12= 8.07D-15 1.01D-09 XBig12= 6.91D-09 7.28D-06. 6 vectors produced by pass 5 Test12= 8.07D-15 1.01D-09 XBig12= 6.81D-13 7.75D-08. 3 vectors produced by pass 6 Test12= 8.07D-15 1.01D-09 XBig12= 3.52D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.709 -1.134 133.863 -2.982 14.353 139.214 298.009 -1.756 210.744 -12.244 43.673 290.169 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1845.500S 2017-11-14T12:41:30.000+01:00 -76.48230 -18.78385 -18.77734 -18.73106 -9.95438 -9.95198 -9.93741 -9.93391 -9.92244 -9.92193 -9.91843 -9.91724 -9.89084 -9.89081 -9.88402 -6.45329 -4.67058 -4.66955 -4.66769 -0.95248 -0.91582 -0.86470 -0.79479 -0.71295 -0.70225 -0.68491 -0.67929 -0.62870 -0.59177 -0.56294 -0.55819 -0.54066 -0.51150 -0.46855 -0.45490 -0.43003 -0.42629 -0.41897 -0.41252 -0.39516 -0.37895 -0.37604 -0.37251 -0.36651 -0.35859 -0.34548 -0.34152 -0.33554 -0.32687 -0.32499 -0.32074 -0.31470 -0.31170 -0.29555 -0.28197 -0.24893 -0.24461 -0.23875 -0.23195 -0.22555 -0.22290 -0.06740 -0.04833 -0.02485 0.01200 0.04884 0.06200 0.08423 0.08654 0.09754 0.10312 0.10661 0.11355 0.11632 0.12558 0.12738 0.13397 0.13971 0.14979 0.15998 0.16613 0.16761 0.17151 0.17309 0.17785 0.17925 0.18609 0.19139 0.19443 0.20731 0.22159 0.23388 0.24246 0.24858 0.25671 0.26435 0.26650 0.27513 0.28303 0.28922 0.29238 0.29788 0.29963 0.31389 0.32047 0.33216 0.34453 0.35146 0.35710 0.36035 0.37066 0.37798 0.39188 0.40034 0.40303 0.40902 0.42738 0.43574 0.44495 0.45788 0.47004 0.48307 0.51069 0.51485 0.55315 0.56708 0.59253 0.60012 0.61315 0.62563 0.66355 0.69007 0.70297 0.72892 0.74853 0.76861 0.79903 0.80453 0.83396 0.84586 0.86913 0.88830 0.89539 0.90716 0.92071 0.93591 0.96620 0.97667 0.98400 1.00092 1.01271 1.02355 1.03462 1.07314 1.07873 1.08232 1.09043 1.10020 1.10841 1.11827 1.13709 1.15620 1.17059 1.19175 1.24224 1.25857 1.29131 1.31729 1.33309 1.46817 1.56626 1.57280 1.77063 4.70591 4.76912 4.81949 6.33581 22.31015 22.47549 22.49632 22.53830 22.56393 22.61969 22.62480 22.63776 22.65988 22.68121 22.77399 41.46113 41.50207 41.56504 166.71366 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 P O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.284197 -0.548079 -0.489234 -0.613243 -0.371440 0.408059 -0.240378 -0.396279 -0.810165 -0.238518 -0.223278 -0.237065 -0.213673 -0.648920 -0.658641 0.292004 0.239937 0.219335 0.254798 0.279199 0.227097 0.219543 0.215148 0.221317 0.237042 0.232081 0.207968 0.221362 0.262775 0.204861 0.233226 0.228964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P O O O C C C C C C C C C C C 1.284197 -0.548079 -0.489234 -0.613243 -0.371440 0.408059 0.051626 -0.156342 -0.056833 0.208122 0.213186 -0.000022 0.018407 0.043185 0.008410 0.00000 6.41473616e-01 1.59601094e-01 -1.47713810e+00 1.79709032e+02 -1.13360037e+00 1.33863254e+02 -2.98204770e+00 1.43534135e+01 1.39214147e+02 -8.9829 -0.0018 -0.0011 0.0007 6.8072 14.9592 22.4391 33.2087 38.9546 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2776 33.0896 38.6486 57.5270 62.8252 98.5131 104.9448 109.7213 136.7539 177.3887 188.6374 226.1822 231.7055 251.3873 253.7530 266.3437 275.5970 346.6418 375.6778 398.6213 430.8389 457.5441 480.9884 526.1184 540.6940 608.6791 668.8721 683.4207 722.5268 766.2559 795.7670 801.7685 811.2721 865.8226 875.2289 884.0397 962.8793 993.8144 999.7492 1013.1797 1019.5085 1026.9414 1044.4526 1052.5767 1057.7843 1096.1951 1104.5723 1134.2061 1138.8323 1148.1986 1176.4185 1215.8851 1256.2098 1270.3581 1281.9812 1351.3875 1358.9062 1367.9259 1388.9997 1394.3919 1408.9238 1424.6610 1457.5598 1460.5680 1461.2149 1463.5715 1465.8443 1477.7821 1481.2376 1487.2204 1490.8264 1577.9618 1602.5134 2970.0691 2982.5828 2987.1087 2993.6526 3001.9183 3034.1318 3061.5905 3073.3723 3083.2591 3090.3837 3095.2778 3107.2030 3111.6034 3126.6610 3141.9169 3157.9790 3174.5136 3.0685 3.4481 3.5316 2.0714 2.4232 1.4461 1.9533 3.6864 4.1581 3.1621 3.9604 3.0103 1.7617 2.6074 1.4122 3.3385 3.9486 5.3894 3.7666 3.7329 3.3429 3.4820 6.4680 3.9481 5.7679 7.0709 6.8982 6.4822 3.4079 1.2345 4.7464 1.1334 1.0896 3.4704 3.7345 1.2796 1.3609 1.6131 1.3302 3.2466 4.0473 3.5058 2.5070 1.7547 3.5401 2.1509 2.1941 1.4337 1.5811 1.5622 1.0648 2.4563 1.1394 1.1288 1.4305 1.2248 1.2556 7.6398 1.2303 1.2437 1.2593 1.9346 1.0405 1.0484 1.6076 1.3513 1.0758 1.0570 1.1061 1.0534 1.0820 6.0859 6.1234 1.0569 1.0376 1.0364 1.0366 1.0611 1.1064 1.0966 1.1042 1.0974 1.0983 1.1000 1.1016 1.1032 1.0865 1.0908 1.0956 1.0980 0.0009 0.0022 0.0031 0.0040 0.0056 0.0083 0.0127 0.0261 0.0458 0.0586 0.0830 0.0907 0.0557 0.0971 0.0536 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