Gaussian 09 GINC-KIMIK2071 CBGUSER 000283974 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:7,13,12,11,8,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OO1CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s4;s2s3;s3;s4;s5;s6s9;s5;s8;s11s12;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17693.inp" -scrdir="/scratch/" chk=000283974.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 3 21 6 4 6 7 5 8 9 11 10 14 15 16 12 17 10 18 19 13 20 13 22 23 1.4317 0.9929 1.211 1.5152 1.5569 1.5299 1.4109 1.3992 1.4682 1.4048 1.4752 1.0958 1.099 1.0972 1.3973 1.093 1.3423 1.0939 1.0904 1.3964 1.0893 1.3993 1.0896 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 6 3 3 5 4 4 9 2 2 3 3 3 3 14 14 15 4 4 12 5 5 10 6 6 9 5 5 13 8 8 13 11 11 12 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 4 6 7 6 7 7 5 8 8 9 11 11 3 10 10 14 15 16 15 16 16 12 17 17 10 18 18 9 19 19 13 20 20 13 22 22 12 23 23 110.0317 105.9587 108.3091 109.6813 113.1365 111.4296 108.2401 119.9307 119.8756 120.1778 120.1843 119.3307 120.4666 119.0925 124.5217 116.3779 112.0573 110.239 111.6671 107.6755 108.1805 106.7963 119.9674 119.2324 120.7903 122.1751 116.5981 121.2139 121.1968 115.6082 123.1584 120.2067 119.9936 119.7982 120.1309 119.859 120.01 120.1715 119.8942 119.9333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 1 1 6 6 7 7 1 1 4 4 7 7 1 1 1 4 4 4 6 6 6 3 3 8 8 3 3 5 5 4 4 11 11 4 4 9 9 2 2 3 3 4 4 17 17 5 5 18 18 5 5 20 20 8 8 22 22 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 4 6 7 5 8 5 8 5 8 2 10 2 10 2 10 14 15 16 14 15 16 14 15 16 9 11 9 11 12 17 12 17 10 18 10 18 13 20 13 20 9 19 9 19 13 22 13 22 6 19 6 19 12 23 12 23 11 23 11 23 159.7421 38.0678 -79.8691 -141.7813 39.665 -23.2589 158.1874 98.9739 -79.5798 -33.1044 147.8725 -150.2546 30.7224 85.7485 -93.2746 -173.2962 -53.3918 65.1552 -56.2906 63.6138 -177.8392 68.7239 -171.3717 -52.8247 4.3806 -177.1702 -177.0701 1.3791 177.7715 -3.3664 -0.7786 178.0836 8.736 -172.5594 -169.6954 9.0092 -0.8937 179.5504 177.551 -2.0049 160.7558 -17.1125 -20.2804 161.8514 -0.3168 179.5958 -179.161 0.7516 -0.0036 177.7 -178.6492 -0.9456 -0.1912 -179.8401 179.3656 -0.2833 0.8044 -179.5468 -179.108 0.5407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4636 LenP2D= 16562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.36D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00374 0.00883 0.01251 0.01413 0.01698 0.01901 0.01964 0.02077 0.02095 0.02105 0.02116 0.02118 0.02128 0.02198 0.03399 0.05506 0.05598 0.05912 0.07507 0.08281 0.14066 0.15297 0.15920 0.15965 0.15997 0.16000 0.16001 0.16006 0.16025 0.16140 0.17095 0.17992 0.21666 0.22008 0.22579 0.23807 0.24612 0.25416 0.26265 0.29130 0.30199 0.32684 0.33815 0.34004 0.34190 0.34366 0.34478 0.34775 0.34844 0.34878 0.34893 0.35024 0.39882 0.40948 0.41612 0.44357 0.45686 0.45883 0.46610 0.49091 0.54117 0.83366 RFO step: Lambda=-1.11586764D-07. 1 2 0.00031577 0.00000018 0.00000183 0.00000182 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.76035 1.88910 2.40558 2.87511 2.92662 2.96647 2.69974 2.66154 2.76655 2.68777 2.76705 2.08691 2.08404 2.08701 2.67400 2.06757 2.60375 2.07504 2.06854 2.66253 2.07259 2.67641 2.07032 2.06942 1.84633 1.92438 1.91290 1.90004 1.98467 1.89383 1.84482 2.07937 2.10974 2.09195 2.08930 2.08499 2.10761 2.06694 2.16448 2.05092 1.95676 1.88753 1.90837 1.90254 1.90528 1.90265 2.09739 2.07410 2.11149 2.14667 2.04886 2.08569 2.09429 2.05459 2.13007 2.10166 2.08367 2.09773 2.10050 2.09067 2.09201 2.08936 2.09748 2.09629 2.60476 0.40726 -1.60275 -2.61060 0.60112 -0.45423 2.75749 1.59313 -1.47834 -0.48740 2.69662 -2.65001 0.53401 1.55758 -1.54158 -3.09302 -0.99499 1.07465 -0.99833 1.09970 -3.11385 1.13653 -3.04862 -0.97898 0.15593 -3.03986 -3.05506 0.03234 3.05386 -0.10970 -0.01711 3.10252 0.09641 -3.11303 -2.99027 0.08348 -0.01991 3.13821 3.06691 -0.05816 2.86785 -0.17709 -0.31876 2.91948 -0.01084 3.13029 -3.12999 0.01113 -0.00747 3.03317 -3.07984 -0.03921 -0.00779 -3.13747 3.11715 -0.01254 0.02334 -3.13014 -3.11778 0.01192 0.00011 -0.00001 0.00013 0.00004 0.00001 -0.00005 -0.00002 0.00002 0.00000 0.00001 0.00008 0.00002 0.00001 0.00001 0.00004 0.00000 0.00005 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00007 0.00007 0.00002 0.00004 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00004 0.00002 0.00007 0.00001 0.00008 0.00001 0.00002 0.00005 0.00003 0.00004 0.00002 0.00002 0.00001 0.00024 0.00002 -0.00003 -0.00007 -0.00010 -0.00008 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00004 -0.00006 -0.00001 -0.00007 -0.00005 0.00003 0.00005 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00102 -0.00112 -0.00102 -0.00038 -0.00033 -0.00021 -0.00016 -0.00042 -0.00037 0.00063 0.00048 0.00035 0.00020 0.00056 0.00041 0.00005 0.00003 0.00005 0.00026 0.00025 0.00026 0.00008 0.00007 0.00008 0.00023 0.00015 0.00018 0.00010 -0.00014 -0.00014 -0.00009 -0.00009 -0.00022 -0.00011 -0.00014 -0.00003 -0.00001 -0.00005 -0.00009 -0.00013 -0.00036 -0.00011 -0.00020 0.00005 -0.00002 0.00010 -0.00002 0.00010 0.00021 -0.00006 0.00009 -0.00018 -0.00010 -0.00001 -0.00006 0.00003 0.00011 0.00002 0.00000 -0.00009 0.00015 -0.00004 0.00003 0.00009 0.00009 -0.00022 -0.00006 0.00002 0.00000 -0.00002 0.00026 0.00004 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00027 0.00015 -0.00024 0.00017 0.00027 0.00016 -0.00021 0.00002 0.00002 0.00000 -0.00002 0.00006 -0.00008 0.00001 -0.00005 0.00014 0.00029 -0.00015 -0.00012 -0.00011 -0.00001 0.00007 -0.00006 -0.00009 0.00004 0.00001 0.00002 -0.00018 0.00013 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00005 -0.00078 -0.00025 -0.00051 0.00042 0.00076 -0.00015 0.00019 0.00016 0.00049 -0.00030 -0.00022 0.00014 0.00022 -0.00011 -0.00003 0.00009 -0.00003 0.00008 0.00023 0.00010 0.00021 0.00019 0.00007 0.00018 0.00001 0.00003 -0.00033 -0.00031 -0.00013 -0.00024 0.00020 0.00009 0.00009 -0.00054 0.00007 -0.00056 0.00012 0.00021 0.00014 0.00023 -0.00015 0.00020 -0.00024 0.00011 0.00010 -0.00011 0.00021 0.00000 0.00003 -0.00035 0.00067 0.00028 0.00018 0.00001 0.00009 -0.00008 -0.00029 -0.00012 -0.00008 0.00009 0.00019 -0.00001 0.00010 0.00016 0.00011 -0.00018 -0.00005 0.00004 0.00000 0.00002 0.00028 0.00005 0.00003 0.00003 0.00009 0.00000 0.00007 0.00002 0.00002 0.00006 0.00003 0.00004 0.00002 0.00001 0.00005 0.00020 -0.00025 0.00012 -0.00031 0.00007 0.00019 0.00018 -0.00023 0.00003 0.00000 0.00000 0.00000 0.00011 -0.00012 0.00001 -0.00011 0.00010 0.00031 -0.00011 -0.00010 -0.00009 -0.00001 0.00008 -0.00007 -0.00007 0.00007 -0.00003 -0.00002 -0.00017 0.00014 0.00002 -0.00004 0.00002 -0.00001 -0.00005 0.00005 -0.00002 -0.00005 0.00008 -0.00181 -0.00138 -0.00153 0.00004 0.00043 -0.00036 0.00002 -0.00027 0.00012 0.00033 0.00026 0.00049 0.00042 0.00045 0.00039 0.00014 0.00000 0.00013 0.00049 0.00035 0.00048 0.00027 0.00013 0.00026 0.00024 0.00018 -0.00015 -0.00021 -0.00027 -0.00039 0.00012 0.00000 -0.00013 -0.00065 -0.00007 -0.00059 0.00011 0.00016 0.00005 0.00010 -0.00052 0.00009 -0.00044 0.00017 0.00008 -0.00002 0.00020 0.00010 0.00024 -0.00042 0.00076 0.00010 0.00008 0.00000 0.00003 -0.00005 -0.00018 -0.00010 -0.00008 0.00000 2.76054 1.88909 2.40568 2.87528 2.92673 2.96629 2.69969 2.66158 2.76656 2.68779 2.76733 2.08696 2.08407 2.08703 2.67409 2.06758 2.60383 2.07507 2.06856 2.66259 2.07262 2.67645 2.07034 2.06943 1.84638 1.92457 1.91265 1.90016 1.98436 1.89390 1.84501 2.07954 2.10952 2.09198 2.08930 2.08499 2.10760 2.06705 2.16435 2.05094 1.95665 1.88763 1.90869 1.90243 1.90518 1.90256 2.09738 2.07417 2.11142 2.14660 2.04893 2.08566 2.09427 2.05442 2.13021 2.10168 2.08364 2.09775 2.10049 2.09063 2.09207 2.08933 2.09743 2.09636 2.60295 0.40588 -1.60429 -2.61056 0.60154 -0.45459 2.75752 1.59286 -1.47822 -0.48707 2.69688 -2.64953 0.53443 1.55804 -1.54119 -3.09288 -0.99499 1.07478 -0.99784 1.10005 -3.11337 1.13680 -3.04849 -0.97872 0.15617 -3.03967 -3.05521 0.03213 3.05359 -0.11008 -0.01699 3.10252 0.09627 -3.11368 -2.99035 0.08289 -0.01980 3.13837 3.06696 -0.05806 2.86733 -0.17700 -0.31921 2.91965 -0.01076 3.13027 -3.12979 0.01123 -0.00723 3.03276 -3.07909 -0.03910 -0.00770 -3.13747 3.11719 -0.01259 0.02316 -3.13025 -3.11786 0.01192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000022 0.001930 0.000316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.415838e-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 1 1 2 3 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 3 21 6 4 6 7 5 8 9 11 10 14 15 16 12 17 10 18 19 13 20 13 22 23 1.4607 0.9997 1.273 1.5214 1.5487 1.5698 1.4286 1.4084 1.464 1.4223 1.4643 1.1043 1.1028 1.1044 1.415 1.0941 1.3778 1.0981 1.0946 1.409 1.0968 1.4163 1.0956 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 1 1 1 4 4 6 3 3 5 4 4 9 2 2 3 3 3 3 14 14 15 4 4 12 5 5 10 6 6 9 5 5 13 8 8 13 11 11 12 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 4 6 7 6 7 7 5 8 8 9 11 11 3 10 10 14 15 16 15 16 16 12 17 17 10 18 18 9 19 19 13 20 20 13 22 22 12 23 23 105.7871 110.2588 109.6009 108.8643 113.7131 108.5086 105.7003 119.1389 120.8795 119.8598 119.708 119.461 120.7569 118.4267 124.0155 117.5093 112.1143 108.1478 109.3418 109.0073 109.1644 109.0138 120.1716 118.8369 120.9793 122.9949 117.3911 119.5012 119.9941 117.7196 122.0441 120.4165 119.3857 120.1911 120.3498 119.7867 119.8635 119.7113 120.1767 120.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 1 1 6 6 7 7 1 1 4 4 7 7 1 1 1 4 4 4 6 6 6 3 3 8 8 3 3 5 5 4 4 11 11 4 4 9 9 2 2 3 3 4 4 17 17 5 5 18 18 5 5 20 20 8 8 22 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 4 6 7 5 8 5 8 5 8 2 10 2 10 2 10 14 15 16 14 15 16 14 15 16 9 11 9 11 12 17 12 17 10 18 10 18 13 20 13 20 9 19 9 19 13 22 13 22 6 19 6 19 12 23 12 23 11 23 11 149.2417 23.3341 -91.8311 -149.5765 34.4414 -26.0252 157.9926 91.2795 -84.7026 -27.9261 154.505 -151.8346 30.5965 89.2429 -88.326 -177.2171 -57.0089 61.5728 -57.2002 63.0081 -178.4103 65.1185 -174.6733 -56.0916 8.9342 -174.171 -175.042 1.8529 174.973 -6.2853 -0.9803 177.7614 5.5238 -178.3634 -171.33 4.7828 -1.1405 179.8061 175.721 -3.3324 164.3156 -10.1466 -18.2639 167.2739 -0.621 179.3521 -179.3353 0.6378 -0.4278 173.788 -176.4621 -2.2463 -0.4461 -179.764 178.5996 -0.7183 1.3375 -179.3441 -178.6355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:7,13,12,11,8,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OO1CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s4;s2s3;s3;s4;s5;s6s9;s5;s8;s11s12;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.700762 0.000000 1.431749 2.392468 0.000000 2.353435 3.624229 1.515199 0.000000 3.586350 4.064581 2.533765 1.410941 0.000000 2.423691 1.211019 1.556882 2.563885 2.888308 0.000000 2.421957 3.145066 1.529889 2.515999 3.432876 2.501095 0.000000 2.754234 4.766116 2.522994 1.399159 2.435803 3.836797 3.248700 0.000000 4.111503 3.555044 2.907157 2.495900 1.468217 2.455470 3.720147 3.778415 0.000000 3.704552 2.380709 2.577017 2.899140 2.460939 1.475226 3.364477 4.292709 1.342269 0.000000 4.712502 5.440375 3.819431 2.430220 1.404776 4.281651 4.620098 2.802601 2.494113 3.721059 0.000000 4.110980 5.973084 3.808325 2.421444 2.806465 4.962331 4.485516 1.397342 4.273971 5.110435 2.423243 0.000000 4.920382 6.254894 4.313210 2.798653 2.428431 5.141053 5.047598 2.423550 3.773876 4.881475 1.396418 1.399288 0.000000 3.382608 3.649659 2.190979 2.766903 3.281317 2.833116 1.095777 3.621523 3.408457 3.221778 4.383096 4.644429 4.957112 0.000000 2.635474 4.073753 2.170653 2.798147 3.912700 3.465859 1.099029 3.036310 4.514581 4.349282 4.897938 4.235977 5.028292 1.771977 0.000000 2.746779 2.926125 2.187225 3.478009 4.359334 2.696580 1.097209 4.235378 4.401001 3.737134 5.625116 5.528655 6.113616 1.776192 1.763136 0.000000 2.460218 4.912845 2.712481 2.155444 3.421113 4.178495 3.254918 1.092997 4.648754 4.936574 3.895414 2.170447 3.419102 3.874860 2.782248 4.101447 0.000000 5.200414 4.480113 3.991266 3.453288 2.188732 3.460464 4.691725 4.621496 1.093925 2.126087 2.685834 4.867820 4.077884 4.219821 5.471078 5.362940 5.574298 0.000000 4.578462 2.649315 3.532581 3.988518 3.470734 2.180792 4.156034 5.382559 2.142848 1.090423 4.627952 6.181360 5.868333 3.938799 5.208338 4.318195 6.003911 2.505740 0.000000 5.670580 6.047008 4.696529 3.419975 2.165637 4.901193 5.461516 3.891907 2.713224 4.043727 1.089325 3.408659 2.156033 5.086771 5.831973 6.424166 4.984702 2.447114 4.772825 0.000000 0.992927 2.252535 2.002432 3.214300 4.318409 2.448623 2.775510 3.744459 4.575399 3.888325 5.537099 5.096671 5.856308 3.771204 3.132311 2.707174 3.415982 5.658091 4.584203 6.434341 0.000000 4.764742 6.880753 4.679316 3.408220 3.896057 5.931812 5.258254 2.157781 5.363345 6.176253 3.409921 1.089649 2.161143 5.484058 4.823838 6.273144 2.499383 5.939640 7.253003 4.306742 5.748977 0.000000 5.976071 7.313769 5.402362 3.887927 3.414732 6.197311 6.095093 3.409604 4.648843 5.838263 2.157025 2.160023 1.089285 5.947630 6.023858 7.171785 4.319042 4.766068 6.775616 2.480660 6.918324 2.487838 0.000000 1.4814454 0.7172001 0.5477263 -9.92717 -9.92224 -9.91725 -9.91673 -9.91441 -9.91326 -9.90862 -9.89412 -0.99718 -0.93823 -0.80906 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22.27823 22.45877 22.53670 22.55609 22.57952 22.62459 22.65429 22.68578 22.71383 22.73590 22.79795 41.53494 41.54747 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 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 -18.76928 -18.75558 -9.99115 -9.96954 -9.93655 -9.92717 -9.92224 -9.91725 -9.91673 -9.91441 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138 139 140 141 142 143 144 145 146 147 148 149 150 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13229 0.85950 0.93857 0.92222 1.09197 1.16630 1.20400 0.32474 0.41470 0.42122 1.13245 0.85921 0.97420 0.84122 1.09578 1.32035 0.98816 0.22330 0.41777 0.32449 1.17437 0.81381 0.73987 0.55250 0.90702 0.80864 0.83686 0.11933 0.03636 -0.00274 1.17434 0.81373 0.75616 0.40841 0.90754 0.92766 0.77145 -0.14143 -0.18963 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4.0034 0.3597 55.1329 26.8919 6.7390 1.0986 -4.4192 -3.1058 -7.5990 1.2615 -1.3696 0.0079 -1716.2174 -763.0204 -254.7936 8.5518 35.3612 -17.0818 -8.4685 -14.5768 0.4363 -361.9138 -350.7702 -187.4779 -16.7767 -6.5167 3.9779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,13,12,11,8,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OO1CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s4;s2s3;s3;s4;s5;s6s9;s5;s8;s11s12;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.723797 0.000000 1.460715 2.428153 0.000000 2.446946 3.687414 1.521445 0.000000 3.714577 4.154775 2.544128 1.428642 0.000000 2.459667 1.272979 1.548703 2.570691 2.907381 0.000000 2.465912 3.185287 1.569791 2.509061 3.351038 2.485656 0.000000 2.858288 4.836608 2.549121 1.408426 2.455257 3.856201 3.296481 0.000000 4.203268 3.629211 2.902644 2.501469 1.463997 2.461643 3.620963 3.789042 0.000000 3.765355 2.418679 2.576317 2.925850 2.497739 1.464260 3.298083 4.327864 1.377847 0.000000 4.874892 5.556729 3.847748 2.462266 1.422309 4.321841 4.538763 2.829735 2.509177 3.778301 0.000000 4.253929 6.072880 3.846648 2.447288 2.831015 5.000071 4.500888 1.415019 4.292777 5.163079 2.443170 0.000000 5.093786 6.378574 4.356697 2.838537 2.457080 5.191486 5.011316 2.456299 3.798295 4.946698 1.408950 1.416295 0.000000 3.438500 3.665035 2.233620 2.760903 3.145652 2.787147 1.104345 3.683465 3.238144 3.099960 4.240735 4.656778 4.884977 0.000000 2.668769 4.117139 2.181489 2.747616 3.790003 3.445638 1.102824 3.045008 4.391656 4.278400 4.761553 4.200515 4.931657 1.796972 0.000000 2.724506 2.928773 2.198255 3.467350 4.291992 2.668279 1.104396 4.272681 4.312345 3.660901 5.560128 5.545906 6.089015 1.800009 1.797087 0.000000 2.518913 4.962776 2.741850 2.160376 3.440309 4.192108 3.375459 1.094112 4.657674 4.963215 3.923633 2.189326 3.452985 4.021810 2.901742 4.198914 0.000000 5.296935 4.537469 3.996731 3.475081 2.197316 3.459264 4.602883 4.648897 1.098067 2.143434 2.709387 4.902017 4.113402 4.059837 5.358606 5.279366 5.599251 0.000000 4.640530 2.692872 3.556935 4.019370 3.496940 2.198488 4.142167 5.419049 2.167283 1.094626 4.666610 6.226384 5.917700 3.873567 5.188661 4.300077 6.037267 2.499786 0.000000 5.836215 6.163328 4.721554 3.454026 2.180997 4.938620 5.354773 3.926432 2.726734 4.097335 1.096768 3.439778 2.177670 4.899996 5.673558 6.333173 5.020232 2.464530 4.801677 0.000000 0.999669 2.127850 1.981813 3.229207 4.331243 2.355655 2.870892 3.821253 4.526208 3.794244 5.593471 5.201552 5.955193 3.831851 3.282054 2.768058 3.509553 5.601365 4.487413 6.479456 0.000000 4.902003 6.980712 4.724117 3.437378 3.926464 5.973559 5.301681 2.177794 5.387628 6.232594 3.435276 1.095568 2.179771 5.534284 4.825410 6.315703 2.522491 5.979994 7.301883 4.344778 5.875619 0.000000 6.160024 7.447853 5.451308 3.933604 3.450029 6.255309 6.054855 3.447847 4.681882 5.911979 2.176127 2.182010 1.095091 5.866917 5.921396 7.143465 4.359171 4.810595 6.830439 2.510995 7.030646 2.511184 0.000000 1.4739653 0.6960599 0.5351695 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4631 LenP2D= 16511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.88D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -574.622566814793 -574.703204907610 -0.080638092818 -574.782991726333 -0.079786818722 -573.884691667231 0.898300059102 -574.755675533309 -0.870983866077 -574.854651102693 -0.098975569384 -574.856277112885 -0.001626010192 -574.856532337904 -0.000255225019 -574.856584502005 -0.000052164101 -574.856585777990 -0.000001275985 -574.856563594814 0.000022183176 -574.856563679412 -0.000000084598 -574.856563710872 -0.000000031460 -574.856563780622 -0.000000069751 -574.856563787299 -0.000000006677 -574.856563787759 -0.000000000459 -574.856563787771 -0.000000000012 -574.856563787792 -0.000000000021 -574.856563788 18 5.726885943256e+02 -2.870678402108e+03 9.581214122672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.50874608e-01 5.03214282e-01 -7.76751119e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003501177 -0.022459690 0.014980246 -0.075030980 -0.016471606 0.029777958 0.001738553 0.008862234 0.007302933 -0.005816158 -0.001429595 -0.002542279 -0.006247789 0.007734900 -0.002136643 0.073294573 0.016878352 -0.031033030 -0.000286725 -0.002068467 -0.013128572 -0.006140699 -0.008963410 -0.000560162 0.028938349 0.000880411 -0.004668125 -0.033011535 -0.004010147 -0.000202701 0.004467888 0.006164205 -0.001156044 0.007723849 -0.007421530 0.001306434 0.011178482 0.004877858 0.000150676 0.000943739 0.004597873 -0.004440006 0.004046268 -0.001927156 0.001695635 -0.006235313 0.000626572 0.001995773 -0.000640012 -0.000150506 0.000352724 -0.000307621 0.003210596 0.001109935 -0.001162424 0.004398446 0.001651351 0.000671953 0.004967577 -0.000137424 -0.001633953 0.003303001 -0.001094448 0.002941135 -0.002662318 0.000547548 0.004069597 0.001062398 0.000228220 0.075030980 0.015803243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -574.866990175744 -574.867075731251 -0.000085555508 -574.867065173198 0.000010558053 -574.867077851789 -0.000012678590 -574.867108852263 -0.000031000474 -574.867107823939 0.000001028323 -574.867109129968 -0.000001306029 -574.867109119783 0.000000010185 -574.867109159738 -0.000000039955 -574.867109162699 -0.000000002961 -574.867109162730 -0.000000000031 -574.867109162726 0.000000000004 -574.867109162728 -0.000000000002 -574.867109163 13 5.720270398739e+02 -2.854398148772e+03 9.503268017880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.768062 -18.757469 -9.994429 -9.977467 -9.945091 -9.935743 -9.931759 -9.926075 -9.925875 -9.923820 -9.921778 -9.916298 -9.899511 -0.966166 -0.924774 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1.020967 1.052348 1.102913 1.116260 1.123346 1.155288 1.179419 1.204838 1.241598 1.259709 1.304984 1.377049 1.461583 1.684121 1.739932 22.273143 22.451505 22.523816 22.553330 22.569701 22.612426 22.648910 22.671133 22.698827 22.716648 22.774393 41.536552 41.549442 29.117329 29.117750 15.954865 15.958495 15.954405 15.953502 15.952766 15.954507 15.953922 15.955821 15.955793 15.954052 15.955679 2.489210 2.638055 1.517743 1.548570 1.637225 1.671769 1.619311 1.541071 1.490924 1.580067 1.500022 1.514094 1.172251 1.584507 1.397987 1.295603 1.313531 1.572034 1.246603 1.591438 1.328992 1.367871 1.462598 1.096039 1.446108 1.528495 1.526055 1.434619 2.014613 1.292363 2.171972 1.467162 2.215729 1.693681 1.426109 1.677094 1.666982 1.799290 1.572345 1.316982 1.267817 1.428026 1.176135 1.258894 1.311421 1.278445 1.644376 1.396499 1.564457 1.209385 1.122924 1.769183 1.211507 1.533379 1.024341 1.397670 1.401239 1.464160 1.693441 1.322727 1.648704 1.567818 1.523670 1.671492 2.023911 2.138417 1.784132 1.637984 1.660925 1.633636 1.616337 1.972489 1.797446 1.762755 2.140273 1.762954 2.183142 1.973235 1.753817 1.828459 2.104442 2.705365 1.883132 1.760106 2.316589 2.388296 2.069188 2.064027 2.155176 2.553707 3.243035 2.297581 2.470092 2.512776 2.188870 2.513968 2.275205 2.406881 2.563044 2.725884 2.787315 2.757521 2.833104 2.921636 2.971592 2.954959 2.956706 2.968939 2.958469 2.637189 2.926595 2.664833 2.609482 2.654950 2.609859 2.739262 2.713261 3.004738 3.351627 2.734894 2.806463 2.906186 5.162687 5.087135 57.411839 57.409020 57.402490 57.400942 57.401763 57.392484 57.408899 57.401737 57.400038 57.388947 57.383458 105.843981 105.845766 5.720270398739D+02 PT1024S 2018-03-26T18:40:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C H H H H H H H H H H -0.475500 -0.176916 0.013974 0.367863 0.285912 0.059079 -0.727257 -0.368253 -0.300927 -0.359071 -0.421363 -0.234106 -0.240593 0.232639 0.249828 0.238346 0.281581 0.239538 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0.95866 0.97900 0.98468 1.00804 1.02097 1.05235 1.10291 1.11626 1.12335 1.15529 1.17942 1.20484 1.24160 1.25971 1.30498 1.37705 1.46158 1.68412 1.73993 22.27314 22.45150 22.52382 22.55333 22.56970 22.61243 22.64891 22.67113 22.69883 22.71665 22.77439 41.53655 41.54944 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 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 -18.76806 -18.75747 -9.99443 -9.97747 -9.94509 -9.93574 -9.93176 -9.92608 -9.92587 -9.92382 -9.92178 -9.91630 -9.89951 -0.96617 -0.92477 -0.80819 -0.75567 -0.71920 -0.68461 -0.67399 -0.61390 -0.57675 -0.55663 -0.54734 -0.48781 -0.47779 -0.44891 -0.43726 -0.41631 -0.40700 -0.39528 -0.39279 -0.37585 -0.36925 -0.36202 -0.35409 -0.34078 -0.33056 -0.32377 -0.31087 -0.28713 -0.28508 -0.24041 -0.22933 -0.22314 -0.21151 -0.12031 -0.05341 -0.04413 0.01364 0.06385 0.08471 0.09354 0.09855 0.11409 0.12097 0.12595 0.13064 0.14265 0.14839 0.15556 0.15974 0.16746 0.17542 0.19986 0.20520 0.21430 0.22414 0.23058 0.24646 0.25704 0.26070 0.26794 0.28836 0.29559 0.31879 0.32109 0.33115 0.34041 0.34499 0.34796 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-0.17502 0.10075 0.38274 -0.59423 -0.17990 0.65308 -0.49921 -0.31248 1.12374 0.30660 -0.07687 -0.47744 -0.12037 0.69157 -0.78341 -0.96559 -1.79547 1.78329 -0.40398 -1.15050 1.17634 -1.19218 2.33610 -0.08647 -2.37468 0.18710 -0.05659 -0.07360 0.05369 -0.05973 -0.06436 -0.07707 0.02310 -0.03114 0.00957 0.11785 0.02059 -0.02589 0.00064 0.00612 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13234 0.85945 0.94228 0.92910 1.09561 1.13005 1.21557 0.32383 0.41155 0.43457 1.13255 0.85913 0.97616 0.87316 1.06678 1.30768 0.98444 0.24907 0.43688 0.34746 1.17442 0.81382 0.73569 0.57913 0.89655 0.79444 0.83885 0.10897 0.04415 0.02678 1.17438 0.81374 0.75553 0.43154 0.90478 0.91818 0.76439 -0.14066 -0.16628 0.19627 1.17432 0.81387 0.75101 0.46440 0.91874 0.90736 0.79190 -0.10982 -0.24693 0.21497 1.17461 0.81380 0.79118 0.34527 0.84367 0.93210 0.69281 0.07453 0.09142 0.15159 1.17428 0.81422 0.72807 0.69574 0.93614 0.92523 0.83650 0.22985 0.23414 0.11750 1.17437 0.81400 0.75353 0.55765 0.91376 0.95112 0.75328 0.01501 0.21874 0.22515 1.17447 0.81390 0.76189 0.57546 0.93618 0.93742 0.70628 0.05900 0.12427 0.22621 1.17437 0.81407 0.75081 0.55840 0.93597 0.90772 0.77635 0.06905 0.11872 0.24374 1.17440 0.81400 0.75414 0.56056 0.91617 0.93833 0.75188 0.06851 0.18770 0.24745 1.17443 0.81412 0.75759 0.53496 0.93017 0.92316 0.74192 0.06139 0.04852 0.23760 1.17440 0.81415 0.75426 0.53645 0.94057 0.90865 0.75908 0.13971 -0.02411 0.23468 0.50886 0.26300 0.50823 0.24341 0.50883 0.25112 0.51138 0.20514 0.51429 0.24756 0.50918 0.23301 0.51524 0.24495 0.46882 0.16494 0.51516 0.25073 0.51536 0.25025 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 O O C C C C C C C C C C C H H H H H H H H H H -0.474351 -0.233323 -0.012798 0.348139 0.320172 0.089014 -0.691684 -0.376608 -0.315074 -0.349184 -0.413139 -0.223853 -0.237847 0.228132 0.248355 0.240048 0.283483 0.238155 0.257810 0.239812 0.366241 0.234109 0.234390 0.00000 1.25016702e+00 7.23269529e-01 -7.23179906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1776 1.8384 -1.8381 4.1056 -76.4357 -69.0212 -78.9779 -0.2457 3.7451 0.1433 -1.6241 5.7904 -4.1663 -0.2457 3.7451 0.1433 66.9928 38.3378 7.4352 5.5829 -0.7052 -3.6448 -6.9798 2.3903 -1.2118 -1.7897 -1777.1329 -775.2978 -261.9690 0.9671 39.7351 -34.3651 2.7173 -7.9426 10.4090 -374.1244 -360.6443 -188.2906 -14.9418 -3.7809 2.8727 0 -574.8671092 3.497E-9 4.492E-5 -1.2074656,4.3049864,-3.0975208,-0.1826504,2.7843931,0.1065383 C01 [X(C11H10O2)] 1.250167 0.7232695 -0.7231799 @ -0.000062189 -0.000070769 0.000060594 -0.000130044 -0.000018067 0.000031597 0.000028667 -0.000030839 -0.000190330 0.000016566 0.000135201 0.000031423 -0.000012644 -0.000027038 0.000005462 0.000107765 -0.000051235 0.000023317 0.000009862 -0.000005066 0.000110586 -0.000050714 -0.000036133 -0.000010441 0.000055417 -0.000006063 -0.000027094 -0.000015880 0.000078074 -0.000045478 -0.000005129 0.000009573 -0.000006532 0.000029963 0.000002493 0.000000931 0.000022597 -0.000004024 0.000015195 0.000009551 0.000012269 -0.000014589 0.000008343 -0.000006302 -0.000020445 -0.000001974 -0.000006032 -0.000035431 0.000012308 -0.000001815 0.000010467 -0.000007379 0.000012852 0.000021086 -0.000021667 -0.000013216 0.000008178 -0.000005188 0.000013124 0.000007513 0.000011527 0.000002801 0.000009100 0.000000341 -0.000005125 0.000006644 -0.000000097 0.000015338 0.000008248 164.11649999999997 AuxInfo=1/0/N:7,13,12,11,8,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OO1CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s4;s2s3;s3;s4;s5;s6s9;s5;s8;s11s12;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000283974 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:7,13,12,11,8,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OO1CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s4;s2s3;s3;s4;s5;s6s9;s5;s8;s11s12;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18202.inp" -scrdir="/scratch/" chk=000283974-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000259 0.000067 0.008354 0.001724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.894777e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.1772142806 150 352 150 46 46 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 23 23 23 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,12,11,8,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OO1CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s4;s2s3;s3;s4;s5;s6s9;s5;s8;s11s12;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.723797 0.000000 1.460715 2.428153 0.000000 2.446945 3.687414 1.521445 0.000000 3.714576 4.154775 2.544128 1.428642 0.000000 2.459667 1.272979 1.548703 2.570691 2.907381 0.000000 2.465912 3.185288 1.569791 2.509062 3.351038 2.485656 0.000000 2.858287 4.836607 2.549121 1.408425 2.455257 3.856200 3.296481 0.000000 4.203268 3.629212 2.902644 2.501469 1.463997 2.461643 3.620964 3.789042 0.000000 3.765354 2.418679 2.576317 2.925850 2.497739 1.464260 3.298083 4.327863 1.377847 0.000000 4.874892 5.556729 3.847748 2.462266 1.422309 4.321841 4.538763 2.829735 2.509176 3.778301 0.000000 4.253928 6.072880 3.846648 2.447288 2.831016 5.000070 4.500888 1.415019 4.292777 5.163079 2.443171 0.000000 5.093785 6.378574 4.356696 2.838537 2.457080 5.191485 5.011316 2.456299 3.798295 4.946698 1.408950 1.416295 0.000000 3.438499 3.665035 2.233620 2.760903 3.145652 2.787147 1.104344 3.683464 3.238145 3.099960 4.240736 4.656778 4.884977 0.000000 2.668768 4.117139 2.181489 2.747616 3.790003 3.445638 1.102824 3.045007 4.391656 4.278399 4.761554 4.200515 4.931657 1.796972 0.000000 2.724506 2.928773 2.198256 3.467350 4.291993 2.668280 1.104396 4.272681 4.312346 3.660900 5.560128 5.545907 6.089015 1.800008 1.797086 0.000000 2.518913 4.962776 2.741851 2.160376 3.440309 4.192108 3.375459 1.094112 4.657675 4.963215 3.923634 2.189327 3.452985 4.021810 2.901742 4.198914 0.000000 5.296935 4.537468 3.996731 3.475081 2.197315 3.459263 4.602882 4.648897 1.098066 2.143434 2.709387 4.902017 4.113402 4.059837 5.358605 5.279366 5.599252 0.000000 4.640530 2.692872 3.556935 4.019371 3.496941 2.198488 4.142167 5.419049 2.167284 1.094627 4.666610 6.226385 5.917701 3.873567 5.188661 4.300077 6.037267 2.499786 0.000000 5.836214 6.163328 4.721554 3.454026 2.180996 4.938619 5.354773 3.926433 2.726733 4.097335 1.096767 3.439779 2.177671 4.899996 5.673558 6.333173 5.020233 2.464530 4.801677 0.000000 0.999670 2.127850 1.981813 3.229207 4.331243 2.355655 2.870892 3.821253 4.526209 3.794243 5.593471 5.201552 5.955193 3.831851 3.282053 2.768059 3.509553 5.601365 4.487413 6.479456 0.000000 4.902003 6.980712 4.724118 3.437377 3.926464 5.973558 5.301681 2.177795 5.387628 6.232594 3.435276 1.095567 2.179770 5.534284 4.825410 6.315703 2.522492 5.979993 7.301884 4.344778 5.875619 0.000000 6.160023 7.447852 5.451308 3.933603 3.450029 6.255308 6.054855 3.447847 4.681881 5.911979 2.176127 2.182010 1.095091 5.866917 5.921396 7.143465 4.359171 4.810595 6.830439 2.510996 7.030645 2.511183 0.000000 C11H10O2 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,12,11,8,9,10,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:23OO1CC3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s3;s4;s2s3;s3;s4;s5;s6s9;s5;s8;s11s12;s7;s7;s7;s8;s9;s10;s11;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4739653 0.6960599 0.5351695 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= 4851 NPrTT= 25056 LenC2= 4631 LenP2D= 16511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.88D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -574.644930601790 -574.715846417901 -0.070915816111 -574.754218513417 -0.038372095516 -574.191398228093 0.562820285323 -574.821204350790 -0.629806122696 -574.861205454849 -0.040001104060 -574.866546530896 -0.005341076046 -574.867020677118 -0.000474146222 -574.867064291246 -0.000043614129 -574.867071736632 -0.000007445386 -574.867071150351 0.000000586282 -574.867071034890 0.000000115460 -574.867071267630 -0.000000232740 -574.867071310155 -0.000000042525 -574.867071336145 -0.000000025990 -574.867071336871 -0.000000000726 -574.867071336902 -0.000000000031 -574.867071336913 -0.000000000011 -574.867071336914 -0.000000000001 -574.867071337 19 5.720272171079e+02 -2.854398338264e+03 9.503268355381e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.64D-15 1.39D-09 XBig12= 6.70D+02 1.85D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.64D-15 1.39D-09 XBig12= 1.71D+02 2.24D+00. 69 vectors produced by pass 2 Test12= 6.64D-15 1.39D-09 XBig12= 8.00D-01 8.42D-02. 69 vectors produced by pass 3 Test12= 6.64D-15 1.39D-09 XBig12= 4.07D-04 1.86D-03. 49 vectors produced by pass 4 Test12= 6.64D-15 1.39D-09 XBig12= 6.66D-08 2.19D-05. 6 vectors produced by pass 5 Test12= 6.64D-15 1.39D-09 XBig12= 6.34D-12 3.44D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.39D-09 XBig12= 1.46D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.189 6.683 126.244 -2.363 4.296 66.709 425.745 14.647 257.628 -23.339 18.898 107.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT931.300S 2018-03-26T18:44:06.000+02:00 -18.76807 -18.75747 -9.99443 -9.97747 -9.94509 -9.93574 -9.93176 -9.92607 -9.92587 -9.92382 -9.92178 -9.91630 -9.89951 -0.96617 -0.92478 -0.80819 -0.75567 -0.71920 -0.68461 -0.67399 -0.61390 -0.57674 -0.55663 -0.54734 -0.48781 -0.47778 -0.44891 -0.43725 -0.41631 -0.40700 -0.39528 -0.39279 -0.37585 -0.36925 -0.36202 -0.35409 -0.34078 -0.33056 -0.32377 -0.31087 -0.28713 -0.28508 -0.24041 -0.22933 -0.22314 -0.21152 -0.12031 -0.05341 -0.04413 0.01364 0.06385 0.08471 0.09355 0.09855 0.11409 0.12097 0.12595 0.13064 0.14265 0.14839 0.15556 0.15974 0.16747 0.17543 0.19986 0.20521 0.21430 0.22414 0.23059 0.24645 0.25704 0.26069 0.26792 0.28835 0.29557 0.31877 0.32109 0.33116 0.34041 0.34498 0.34795 0.36050 0.36526 0.37265 0.38558 0.39647 0.39713 0.40833 0.41613 0.42477 0.43316 0.43645 0.44975 0.46136 0.46986 0.48493 0.51200 0.54705 0.55428 0.56636 0.57137 0.59113 0.60383 0.61667 0.65912 0.68042 0.71136 0.72662 0.73427 0.76526 0.78164 0.79986 0.85933 0.87558 0.89172 0.90731 0.93081 0.94712 0.95865 0.97901 0.98468 1.00804 1.02097 1.05233 1.10291 1.11626 1.12333 1.15530 1.17943 1.20483 1.24160 1.25971 1.30498 1.37704 1.46158 1.68412 1.73992 22.27315 22.45151 22.52382 22.55333 22.56970 22.61243 22.64891 22.67114 22.69883 22.71665 22.77440 41.53655 41.54944 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 O O C C C C C C C C C C C H H H H H H H H H H -0.474346 -0.233318 -0.012849 0.348093 0.320353 0.089003 -0.691631 -0.376614 -0.315120 -0.349191 -0.413186 -0.223856 -0.237826 0.228107 0.248340 0.240020 0.283499 0.238172 0.257801 0.239822 0.366243 0.234098 0.234384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.108103 -0.233318 -0.012849 0.348093 0.320353 0.089003 0.024837 -0.093115 -0.076948 -0.091389 -0.173364 0.010242 -0.003442 0.00000 -1.29217190e+00 6.89472243e-01 6.81030629e-01 1.81188575e+02 6.68333499e+00 1.26244144e+02 -2.36273565e+00 4.29599052e+00 6.67089038e+01 -14.7988 -11.4105 -4.2930 -0.0008 -0.0006 -0.0005 67.4669 113.3692 163.3440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.4628 113.3646 163.3432 219.9141 237.2648 258.3608 287.1295 318.9085 358.2537 390.5713 416.6140 444.2339 473.2576 502.5433 530.3659 552.6376 588.8533 669.3795 683.3086 727.0497 766.1249 779.7715 825.1706 836.1038 863.4657 892.0698 916.6138 963.5515 993.4609 998.9183 1005.4648 1032.2845 1052.3602 1071.2579 1129.9318 1140.5179 1174.9455 1188.6967 1227.5097 1259.1296 1276.7300 1364.7959 1369.3350 1383.5727 1396.3457 1439.7623 1457.1154 1462.2629 1486.0909 1559.4458 1565.8796 1610.7519 1614.6416 2987.3165 3093.2492 3105.2807 3117.6054 3125.3569 3138.9182 3158.5110 3164.5819 3171.4840 3428.9485 6.2512 4.1793 3.7614 2.6988 1.6911 2.0329 3.5354 5.5779 4.0350 3.5698 7.0599 1.7446 2.1074 2.7466 4.9812 3.3335 5.0285 5.9838 2.7335 6.1100 1.4451 3.1400 3.5733 1.6493 3.0232 1.4662 2.4369 1.3950 1.4288 1.3777 4.5916 2.3750 1.8832 2.0656 1.4597 1.8136 1.0953 1.8238 1.8359 2.1630 1.7392 1.7030 1.2687 3.0075 2.6359 2.1117 1.1166 1.1422 2.7559 6.8519 7.9992 6.7229 6.5701 1.0331 1.1012 1.1012 1.0889 1.0874 1.0895 1.0949 1.0962 1.0989 1.0644 0.0168 0.0316 0.0591 0.0769 0.0561 0.0799 0.1717 0.3342 0.3051 0.3208 0.7220 0.2029 0.2781 0.4087 0.8255 0.5998 1.0273 1.5797 0.7520 1.9029 0.4997 1.1249 1.4335 0.6793 1.3280 0.6874 1.2063 0.7631 0.8309 0.8100 2.7349 1.4911 1.2288 1.3966 1.0980 1.3900 0.8908 1.5183 1.6299 2.0205 1.6703 1.8690 1.4016 3.3921 3.0280 2.5790 1.3968 1.4390 3.5860 9.8176 11.5562 10.2769 10.0919 5.4318 6.2080 6.2564 6.2354 6.2582 6.3247 6.4354 6.4683 6.5125 7.3733 1.0380 0.7280 2.5548 1.7609 2.8152 3.2847 3.5817 15.9809 7.2544 9.4657 4.0757 64.1879 74.2658 4.8464 8.9359 4.4985 4.2026 2.9769 0.9707 0.4934 49.6137 8.0415 17.0122 59.5086 5.4082 5.6126 10.3016 7.7453 6.1060 1.0929 28.2025 9.4196 29.8650 10.1900 13.2600 13.0778 13.4759 120.9419 26.9160 8.2864 4.1713 38.4386 4.4289 5.0898 15.2234 9.9417 21.2844 4.0186 9.6772 5.9321 209.1951 107.0710 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