Gaussian 09 GINC-KIMIK2022 CBGUSER 000013047 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:13,12,10,11,8,6,7,4,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3/rA:25OC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s5;s1s4;s6s8;s5;s7;s11s12;s4;s4;s6;s7;s8;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8720.inp" -scrdir="/scratch/" chk=000013047.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 9 25 3 4 6 5 7 9 14 15 8 11 10 16 12 17 10 18 19 20 21 13 22 13 23 24 1.422 0.9724 1.4045 1.4978 1.3953 1.4152 1.4044 1.5292 1.0993 1.0945 1.4045 1.4043 1.3918 1.087 1.3951 1.0856 1.3952 1.088 1.0946 1.0944 1.0862 1.3951 1.088 1.3918 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 5 2 2 2 9 9 14 3 3 8 2 2 10 3 3 12 5 5 10 1 1 1 4 4 19 6 6 8 5 5 13 7 7 13 11 11 12 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 25 4 6 6 5 7 7 9 14 15 14 15 15 8 11 11 10 16 16 12 17 17 10 18 18 4 19 20 19 20 20 8 21 21 13 22 22 13 23 23 12 24 24 107.5419 122.0185 120.6891 117.2924 119.268 121.4582 119.2738 112.7543 108.3376 112.1392 108.4608 110.6829 104.002 119.279 119.2765 121.4445 120.0388 121.0815 118.8797 120.6822 122.711 116.6 120.6834 120.5315 118.7851 109.6284 108.425 108.1192 110.6751 111.6031 108.2971 120.0417 120.0257 119.9326 120.6837 120.5349 118.7814 120.0444 119.9862 119.9689 120.0395 119.9537 120.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 2 14 14 14 15 15 15 3 3 11 11 3 3 8 8 2 2 16 16 3 3 17 17 5 5 18 18 5 5 22 22 7 7 23 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 4 19 20 5 7 5 7 9 14 15 9 14 15 10 16 10 16 8 11 8 11 12 17 12 17 1 19 20 1 19 20 1 19 20 10 18 10 18 13 22 13 22 8 21 8 21 13 23 13 23 6 21 6 21 12 24 12 24 11 24 11 24 -61.0459 59.8792 177.0848 179.9919 -0.0007 -0.0102 179.9971 -90.0047 149.9445 35.7371 89.9974 -30.0534 -144.2608 0.0267 -179.9014 -179.9754 0.0965 -0.0103 -179.9911 179.9825 0.0017 -179.9939 0.9879 0.0134 -179.0048 -61.5736 178.872 58.1854 58.4062 -61.1481 178.1653 171.9023 52.348 -68.3386 0.0147 -179.9884 179.9951 -0.008 -0.0148 179.9753 -179.9952 -0.0052 -0.0223 -179.996 179.9074 -0.0663 -0.0155 -179.7778 179.0606 -0.7017 0.0016 179.9754 -179.9953 -0.0216 0.013 179.9523 -179.9773 -0.0379 0.0023 -179.9371 179.7646 -0.1747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4998 LenP2D= 17570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.21D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00387 0.00657 0.01588 0.01938 0.01995 0.02008 0.02057 0.02091 0.02092 0.02094 0.02105 0.02162 0.02168 0.02169 0.02174 0.02179 0.02200 0.04211 0.05182 0.05580 0.05870 0.09609 0.12214 0.12840 0.14173 0.15538 0.15997 0.16000 0.16001 0.16003 0.16007 0.16108 0.17392 0.21823 0.21959 0.22005 0.22155 0.22714 0.23566 0.24480 0.24810 0.25499 0.30628 0.33200 0.34142 0.34319 0.34426 0.34578 0.35015 0.35045 0.35161 0.35252 0.35260 0.35323 0.35381 0.37958 0.40857 0.41856 0.42254 0.43658 0.44075 0.45652 0.45691 0.45816 0.46079 0.46715 0.51394 0.53426 RFO step: Lambda=-5.04184984D-08. 1 2 0.00075671 0.00000067 0.00000071 0.00000004 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 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 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 2.77485 1.87246 2.73596 2.87190 2.64670 2.74401 2.71530 2.93414 2.09455 2.09335 2.70926 2.71104 2.70025 2.07204 2.64061 2.06933 2.63468 2.07213 2.10122 2.08218 2.07018 2.63762 2.07266 2.70222 2.07067 2.07024 1.89899 2.11517 2.07587 2.09177 2.08074 2.14323 2.05921 1.98733 1.91149 1.93618 1.88965 1.88218 1.85150 2.08725 2.08405 2.11188 2.12633 2.08024 2.07660 2.11786 2.08902 2.07630 2.10004 2.07696 2.10619 1.97194 1.93077 1.82099 1.90658 1.93367 1.89758 2.09610 2.08647 2.10061 2.11292 2.06990 2.10037 2.10155 2.09450 2.08713 2.09077 2.10149 2.09093 -1.00950 1.13419 -3.11124 3.10523 -0.03610 -0.00659 3.13527 -1.39131 2.77360 0.73567 1.72024 -0.39804 -2.43596 0.00797 -3.13935 -3.10425 0.03161 0.00128 3.14147 -3.14057 -0.00038 -3.14115 -0.00371 0.00071 3.13815 -1.15095 2.97514 0.88516 0.97943 -1.17767 3.01554 2.97566 0.81857 -1.27141 0.00290 -3.13819 -3.13728 0.00483 0.00104 -3.14039 3.14122 -0.00022 -0.00385 3.13510 -3.13972 -0.00077 -0.00167 3.13914 -3.13914 0.00167 -0.00173 -3.14066 3.13935 0.00042 -0.00199 3.14060 3.13944 -0.00115 0.00230 -3.14028 -3.13851 0.00209 -0.00007 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00005 -0.00002 0.00004 0.00001 0.00017 -0.00002 -0.00005 -0.00004 0.00003 -0.00002 -0.00004 -0.00002 0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00008 0.00005 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00007 -0.00006 0.00012 -0.00007 0.00001 0.00022 -0.00041 0.00013 -0.00005 -0.00004 0.00009 0.00001 -0.00006 0.00005 0.00007 -0.00010 0.00003 0.00004 0.00000 -0.00004 0.00034 -0.00001 -0.00011 -0.00009 -0.00011 -0.00003 0.00000 0.00008 -0.00008 0.00006 -0.00006 0.00000 -0.00001 -0.00008 0.00009 -0.00001 -0.00008 0.00009 0.00187 0.00200 0.00190 0.00009 0.00023 0.00026 0.00040 -0.00033 -0.00064 -0.00077 -0.00050 -0.00081 -0.00094 -0.00015 0.00000 0.00002 0.00017 -0.00018 -0.00008 -0.00030 -0.00021 0.00002 0.00009 0.00015 0.00022 0.00040 0.00024 0.00040 0.00056 0.00039 0.00056 0.00061 0.00045 0.00062 -0.00003 -0.00005 -0.00013 -0.00014 0.00012 0.00010 0.00021 0.00019 -0.00006 -0.00007 -0.00021 -0.00022 0.00001 0.00006 -0.00006 -0.00001 0.00015 0.00016 0.00017 0.00017 0.00005 0.00003 0.00006 0.00004 -0.00011 -0.00009 -0.00016 -0.00014 -0.00003 -0.00001 0.00004 -0.00008 -0.00003 -0.00003 0.00003 0.00005 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00005 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00006 0.00007 0.00001 -0.00007 -0.00005 0.00008 -0.00004 -0.00006 0.00000 0.00009 -0.00012 0.00001 0.00009 0.00004 0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00004 -0.00008 0.00004 0.00000 -0.00009 0.00009 -0.00002 0.00008 0.00011 -0.00013 -0.00007 0.00004 -0.00002 -0.00007 0.00010 0.00002 -0.00008 0.00007 0.00000 0.00005 -0.00004 -0.00002 0.00008 -0.00006 0.00084 0.00072 0.00086 0.00013 -0.00001 -0.00006 -0.00021 -0.00058 -0.00039 -0.00054 -0.00038 -0.00019 -0.00034 0.00017 0.00017 -0.00002 -0.00003 -0.00009 -0.00008 0.00005 0.00006 0.00004 -0.00002 -0.00010 -0.00017 -0.00026 -0.00025 -0.00017 -0.00039 -0.00038 -0.00030 -0.00034 -0.00033 -0.00025 0.00013 0.00002 0.00013 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00013 -0.00009 -0.00012 -0.00008 0.00007 0.00007 0.00013 0.00014 -0.00003 -0.00007 0.00009 0.00005 -0.00005 0.00004 -0.00006 0.00003 0.00001 -0.00008 0.00001 -0.00008 -0.00023 0.00004 0.00002 -0.00004 -0.00002 0.00013 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00005 -0.00006 0.00002 -0.00002 0.00002 0.00006 0.00005 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00006 0.00006 0.00002 -0.00008 -0.00006 0.00016 -0.00009 0.00007 -0.00007 0.00009 0.00010 -0.00039 0.00022 -0.00001 -0.00003 0.00004 0.00004 -0.00007 0.00003 0.00010 -0.00018 0.00007 0.00004 -0.00009 0.00005 0.00033 0.00007 0.00000 -0.00022 -0.00018 0.00001 -0.00003 0.00000 0.00002 0.00008 -0.00014 0.00007 -0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00004 0.00271 0.00272 0.00276 0.00023 0.00021 0.00020 0.00019 -0.00091 -0.00103 -0.00131 -0.00088 -0.00100 -0.00128 0.00002 0.00017 0.00000 0.00014 -0.00026 -0.00016 -0.00025 -0.00015 0.00006 0.00006 0.00005 0.00005 0.00014 -0.00001 0.00023 0.00017 0.00001 0.00026 0.00027 0.00012 0.00036 0.00010 -0.00003 0.00000 -0.00013 0.00013 0.00013 0.00023 0.00023 -0.00019 -0.00016 -0.00034 -0.00030 0.00008 0.00013 0.00008 0.00013 0.00012 0.00009 0.00026 0.00023 -0.00001 0.00007 0.00000 0.00007 -0.00010 -0.00017 -0.00016 -0.00023 2.77461 1.87250 2.73598 2.87186 2.64668 2.74415 2.71531 2.93414 2.09452 2.09337 2.70925 2.71102 2.70021 2.07209 2.64054 2.06935 2.63466 2.07215 2.10128 2.08224 2.07018 2.63758 2.07268 2.70222 2.07068 2.07024 1.89906 2.11523 2.07589 2.09169 2.08068 2.14339 2.05912 1.98740 1.91142 1.93627 1.88974 1.88179 1.85172 2.08724 2.08402 2.11192 2.12637 2.08016 2.07664 2.11796 2.08885 2.07637 2.10008 2.07687 2.10623 1.97226 1.93084 1.82099 1.90636 1.93348 1.89758 2.09608 2.08647 2.10063 2.11300 2.06975 2.10043 2.10154 2.09447 2.08718 2.09074 2.10149 2.09096 -1.00679 1.13691 -3.10848 3.10545 -0.03589 -0.00639 3.13546 -1.39222 2.77257 0.73437 1.71936 -0.39904 -2.43724 0.00800 -3.13918 -3.10426 0.03175 0.00101 3.14131 -3.14082 -0.00053 -3.14108 -0.00364 0.00076 3.13820 -1.15080 2.97513 0.88540 0.97959 -1.17766 3.01579 2.97594 0.81869 -1.27105 0.00300 -3.13822 -3.13727 0.00470 0.00118 -3.14027 3.14145 0.00001 -0.00404 3.13494 -3.14006 -0.00108 -0.00160 3.13927 -3.13906 0.00181 -0.00160 -3.14056 3.13960 0.00064 -0.00199 3.14066 3.13945 -0.00108 0.00220 -3.14045 -3.13867 0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.004401 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062055e-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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 9 25 3 4 6 5 7 9 14 15 8 11 10 16 12 17 10 18 19 20 21 13 22 13 23 24 1.4684 0.9909 1.4478 1.5197 1.4006 1.4521 1.4369 1.5527 1.1084 1.1078 1.4337 1.4346 1.4289 1.0965 1.3973 1.095 1.3942 1.0965 1.1119 1.1018 1.0955 1.3958 1.0968 1.43 1.0958 1.0955 -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 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 9 3 3 4 2 2 5 2 2 2 9 9 14 3 3 8 2 2 10 3 3 12 5 5 10 1 1 1 4 4 19 6 6 8 5 5 13 7 7 13 11 11 12 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 25 4 6 6 5 7 7 9 14 15 14 15 15 8 11 11 10 16 16 12 17 17 10 18 18 4 19 20 19 20 20 8 21 21 13 22 22 13 23 23 12 24 24 108.8044 121.1903 118.9385 119.8493 119.2179 122.798 117.9841 113.8656 109.5204 110.9348 108.2687 107.8411 106.0831 119.5909 119.4076 121.0015 121.8299 119.1889 118.9804 121.3442 119.6923 118.9631 120.3234 119.0011 120.6755 112.9836 110.625 104.3348 109.239 110.7909 108.7231 120.0979 119.5457 120.3562 121.0614 118.5965 120.3421 120.4102 120.0058 119.584 119.7924 120.4063 119.8013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 7 7 2 2 5 5 2 2 2 14 14 14 15 15 15 3 3 11 11 3 3 8 8 2 2 16 16 3 3 17 17 5 5 18 18 5 5 22 22 7 7 23 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 9 9 9 3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 4 19 20 5 7 5 7 9 14 15 9 14 15 10 16 10 16 8 11 8 11 12 17 12 17 1 19 20 1 19 20 1 19 20 10 18 10 18 13 22 13 22 8 21 8 21 13 23 13 23 6 21 6 21 12 24 12 24 11 24 11 -57.8403 64.9842 -178.2607 177.9165 -2.0683 -0.3775 179.6377 -79.7163 158.9156 42.151 98.5624 -22.8057 -139.5703 0.4568 -179.8717 -177.8606 1.8109 0.0731 179.9929 -179.9414 -0.0216 -179.9744 -0.2124 0.0407 179.8027 -65.9444 170.4632 50.7162 56.117 -67.4754 172.7776 170.493 46.9007 -72.8464 0.1659 -179.8049 -179.7526 0.2766 0.0598 -179.9312 179.9784 -0.0126 -0.2206 179.6279 -179.8928 -0.0442 -0.0958 179.8595 -179.8595 0.0959 -0.099 -179.9463 179.8713 0.024 -0.1139 179.943 179.8769 -0.0661 0.1319 -179.9247 -179.8236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:13,12,10,11,8,6,7,4,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3/rA:25OC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s5;s1s4;s6s8;s5;s7;s11s12;s4;s4;s6;s7;s8;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.937422 0.000000 3.989669 1.404451 0.000000 2.412713 1.497774 2.538973 0.000000 4.946688 2.432853 1.415215 3.824544 0.000000 3.132313 1.395259 2.432999 2.471141 2.808670 0.000000 4.560058 2.450168 1.404351 2.932342 2.432838 3.724089 0.000000 5.047866 2.788719 2.433004 4.285372 1.404468 2.414116 3.712157 0.000000 1.421964 2.520594 3.381945 1.529166 4.614101 3.312587 3.584452 5.076204 0.000000 4.268628 2.414127 2.808774 3.761939 2.432897 1.391790 4.213053 1.395205 4.545532 0.000000 6.135637 3.712067 2.432865 4.971793 1.404343 4.212943 2.788676 2.450012 5.679985 3.723892 0.000000 5.828385 3.723921 2.432708 4.327406 2.808476 4.865649 1.395121 4.212874 4.885753 5.060729 2.414011 0.000000 6.510060 4.212935 2.808557 5.174170 2.432716 5.060768 2.414075 3.723833 5.793101 4.865558 1.395117 1.391788 0.000000 2.638844 2.118449 3.370008 1.099302 4.515863 2.560035 3.917288 4.721734 2.147422 3.929519 5.757656 5.302257 6.082823 0.000000 3.359456 2.162568 2.744857 1.094460 4.122262 3.332904 2.664801 4.828695 2.172192 4.517858 5.073437 3.990247 5.022409 1.728735 0.000000 2.909106 2.166614 3.423464 2.673311 3.895507 1.086983 4.613085 3.391654 3.367989 2.140079 5.299826 5.841110 6.125076 2.350749 3.633106 0.000000 4.343150 2.738844 2.190538 2.619912 3.436827 4.127701 1.085592 4.617498 3.129334 4.892334 3.872776 2.116876 3.373220 3.618275 2.074183 4.841096 0.000000 6.017572 3.876544 3.425588 5.372736 2.169993 3.391383 4.598636 1.088013 6.128022 2.142961 2.702428 4.863489 4.091981 5.780187 5.902447 4.274754 5.572156 0.000000 2.050378 3.465510 4.321424 2.172204 5.623337 4.251945 4.320068 6.125577 1.094608 5.550794 6.646449 5.593823 6.635051 2.495998 2.473098 4.152056 3.639151 7.189208 0.000000 2.046365 2.787191 3.207629 2.183650 4.393244 3.754848 3.154646 5.052315 1.094392 4.791680 5.263956 4.293512 5.224641 3.072919 2.586651 4.056792 2.721549 6.058562 1.774268 0.000000 4.832140 3.398787 3.894960 4.622468 3.414956 2.151697 5.299229 2.153779 5.335338 1.086187 4.600821 6.120046 5.831343 4.610486 5.442922 2.460314 5.963846 2.461128 6.304218 5.665357 0.000000 6.972241 4.598579 3.425493 5.945109 2.169918 4.863583 3.876502 2.702438 6.646267 4.092074 1.088015 3.391271 2.142844 6.669177 6.108177 5.931370 4.960144 2.497690 7.646322 6.239488 4.786192 0.000000 6.470038 4.601489 3.415197 4.954214 3.894727 5.831968 2.154330 5.299118 5.393572 6.120337 3.398338 1.086255 2.151149 5.944469 4.443487 6.758520 2.424317 5.933895 5.948566 4.724025 7.187646 4.284563 0.000000 7.539360 5.299063 3.894693 6.234076 3.414870 6.120114 3.398531 4.600918 6.807675 5.831461 2.153883 2.151452 1.086137 7.151911 6.024857 7.191783 4.260910 4.786322 7.619518 6.172723 6.746502 2.461304 2.477586 0.000000 0.972436 3.232584 4.479547 2.570688 5.430573 3.191483 5.140423 5.387191 1.949656 4.410661 6.707842 6.473610 7.153779 2.370104 3.528997 2.651851 4.893035 6.354990 2.284645 2.844755 4.843087 7.527909 7.136586 8.211910 0.000000 1.3296599 0.6511959 0.4742807 -9.89942 -9.89891 -9.89858 -9.89851 -9.89796 -9.89632 -9.89524 -9.89444 -0.94459 -0.80572 -0.75346 -0.72384 -0.67852 -0.67716 -0.64045 -0.58117 -0.56575 -0.55265 -0.52342 -0.46952 -0.45702 -0.44606 -0.43889 -0.41512 -0.40535 -0.39265 -0.38159 -0.37074 -0.36116 -0.34856 -0.34649 -0.32634 -0.32053 -0.29179 -0.29047 -0.28668 -0.27116 -0.25056 -0.22563 -0.21488 -0.18576 -0.06774 -0.03114 -0.00172 0.04634 0.05707 0.09035 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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 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 -18.75439 -9.94088 -9.90543 -9.90510 -9.90431 -9.89942 -9.89891 -9.89858 -9.89851 -9.89796 -9.89632 -9.89524 -9.89444 -0.94459 -0.80572 -0.75346 -0.72384 -0.67852 -0.67716 -0.64045 -0.58117 -0.56575 -0.55265 -0.52342 -0.46952 -0.45702 -0.44606 -0.43889 -0.41512 -0.40535 -0.39265 -0.38159 -0.37074 -0.36116 -0.34856 -0.34649 -0.32634 -0.32053 -0.29179 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0.26459 0.52201 0.25026 0.52275 0.24279 0.52003 0.23929 0.52385 0.27726 0.51953 0.24299 0.52113 0.24907 0.52004 0.23910 0.52106 0.24759 0.52080 0.24651 0.50051 0.16821 -0.5623 -0.5961 1.7933 1.9717 -65.3809 -67.1776 -84.0397 0.0636 -9.6144 -2.0276 6.8185 5.0218 -11.8403 0.0636 -9.6144 -2.0276 1.0984 9.1398 3.2860 5.2874 5.4610 18.1626 10.3835 0.8724 -2.0857 0.0893 -1723.1449 -922.3258 -219.3798 -44.4889 -99.9177 -22.7106 -8.3518 0.0113 3.8544 -452.6990 -423.2107 -218.8717 -10.9396 -2.1992 -1.4146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,12,10,11,8,6,7,4,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3/rA:25OC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s5;s1s4;s6s8;s5;s7;s11s12;s4;s4;s6;s7;s8;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120885 0.000000 4.086507 1.447806 0.000000 2.519413 1.519745 2.585489 0.000000 5.099403 2.501412 1.452069 3.905692 0.000000 3.483581 1.400575 2.453588 2.527854 2.834621 0.000000 4.582374 2.532679 1.436873 3.014929 2.476113 3.788684 0.000000 5.305854 2.866795 2.493980 4.385664 1.433678 2.446166 3.789587 0.000000 1.468385 2.574851 3.364391 1.552679 4.648396 3.478467 3.521453 5.190868 0.000000 4.619858 2.472725 2.855241 3.857609 2.453085 1.428913 4.290975 1.394213 4.719950 0.000000 6.252371 3.809861 2.492468 5.077695 1.434623 4.269178 2.830780 2.496461 5.696817 3.767564 0.000000 5.818659 3.807987 2.471037 4.412155 2.846481 4.924110 1.397348 4.280154 4.808988 5.125171 2.444642 0.000000 6.559848 4.316051 2.868609 5.285396 2.464267 5.123052 2.453613 3.774778 5.769457 4.917282 1.395767 1.429953 0.000000 2.732566 2.159598 3.465382 1.108390 4.646612 2.630771 4.053579 4.859945 2.172165 4.050936 5.921200 5.446238 6.254193 0.000000 3.439399 2.177108 2.794359 1.107755 4.203134 3.359385 2.770244 4.917264 2.166071 4.587562 5.187228 4.104172 5.156806 1.770860 0.000000 3.342613 2.159111 3.448940 2.716041 3.930955 1.096478 4.684823 3.429444 3.586187 2.182268 5.365554 5.907898 6.197442 2.378084 3.642266 0.000000 4.300117 2.776288 2.196018 2.657742 3.473867 4.164449 1.095042 4.682815 3.012411 4.952676 3.925608 2.152590 3.439766 3.701840 2.150046 4.882231 0.000000 6.287333 3.963305 3.482948 5.482086 2.186813 3.446665 4.660670 1.096523 6.248856 2.169353 2.717736 4.908191 4.109010 5.935269 5.996545 4.340860 5.629314 0.000000 2.131376 3.511736 4.275136 2.187448 5.636295 4.440314 4.191251 6.242270 1.111916 5.748587 6.623249 5.438357 6.549161 2.549598 2.408715 4.419977 3.437757 7.313351 0.000000 2.042393 2.779660 3.088776 2.199864 4.313148 3.837418 2.983738 5.058936 1.101843 4.867838 5.157631 4.106079 5.081707 3.093520 2.597153 4.203217 2.538672 6.061924 1.799153 0.000000 5.223895 3.453178 3.950551 4.715034 3.450023 2.187626 5.386455 2.165109 5.537408 1.095492 4.658334 6.195882 5.894345 4.718999 5.507558 2.500382 6.031223 2.507266 6.546136 5.774371 0.000000 7.096365 4.681892 3.479454 6.042872 2.183436 4.896248 3.927562 2.711095 6.670448 4.099727 1.096804 3.444205 2.167449 6.821091 6.215771 5.972566 5.022410 2.469656 7.637468 6.143747 4.806078 0.000000 6.425449 4.694339 3.462105 5.047261 3.942209 5.903323 2.164411 5.375885 5.301870 6.196993 3.432620 1.095753 2.189194 6.096421 4.572889 6.838759 2.475610 5.985480 5.757248 4.536017 7.274961 4.344632 0.000000 7.576240 5.411569 3.964068 6.352823 3.458864 6.192541 3.440784 4.661236 6.779743 5.891741 2.167066 2.191361 1.095523 7.333476 6.168692 7.274076 4.334772 4.810122 7.520146 6.027286 6.818367 2.504308 2.515394 0.000000 0.990861 3.416026 4.610136 2.688342 5.613339 3.536662 5.223071 5.655823 2.018896 4.759626 6.870010 6.531585 7.263849 2.480403 3.636256 3.091149 4.910111 6.641335 2.426359 2.875263 5.227254 7.691214 7.167419 8.313444 0.000000 1.2266644 0.6355265 0.4603467 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5253 NPrTT= 26874 LenC2= 4986 LenP2D= 17450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.32D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -538.741452195349 -538.814307926830 -0.072855731481 -538.952681963675 -0.138374036845 -538.960734442809 -0.008052479133 -538.964100759951 -0.003366317143 -538.964199517754 -0.000098757803 -538.964227943798 -0.000028426044 -538.964229963673 -0.000002019875 -538.964287058935 -0.000057095262 -538.964286980577 0.000000078359 -538.964287260365 -0.000000279789 -538.964287363873 -0.000000103508 -538.964287369128 -0.000000005255 -538.964287369406 -0.000000000278 -538.964287369424 -0.000000000018 -538.964287369445 -0.000000000021 -538.964287369 16 5.370859882813e+02 -2.741994097292e+03 9.221850219973e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21223330e-01 -2.34515883e-01 7.05553570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004460276 0.012273350 -0.029653620 -0.027667402 0.007279798 0.009706204 -0.006072495 -0.007762015 0.002199859 -0.000570229 -0.004646274 0.010038499 0.007346525 0.008497530 -0.003239105 -0.006565162 -0.011016942 0.003417440 0.014857297 -0.022788232 -0.001515661 -0.008837511 0.021652646 -0.000893746 0.005317539 -0.012418474 0.009259300 0.017490210 0.016659812 -0.006831226 0.021263474 -0.008521611 -0.003519083 -0.016417785 -0.016085222 0.005765210 0.016831402 0.019131890 -0.006260325 -0.006439753 0.002477404 0.001990806 0.004014497 -0.007362485 0.001629189 -0.005528823 -0.001155650 0.002083132 -0.007046134 -0.001093251 0.002095762 0.005654829 0.002358270 -0.001513975 -0.002866434 -0.012172761 0.006010630 0.003135630 0.000769743 -0.004975616 -0.001369916 0.006359687 -0.000696699 0.001882529 0.005891455 -0.001215268 0.001561327 -0.006238255 0.000522525 0.006388009 -0.001078373 -0.001314798 -0.011901349 0.008987959 0.006910565 0.029653620 0.009931251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.977754364456 -538.977768241368 -0.000013876911 -538.977768037854 0.000000203513 -538.977768436079 -0.000000398224 -538.977768445452 -0.000000009374 -538.977768457210 -0.000000011757 -538.977768457408 -0.000000000198 -538.977768457433 -0.000000000025 -538.977768457425 0.000000000008 -538.977768457 9 5.361707125584e+02 -2.713174369534e+03 9.083191175260e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.757270 -9.946060 -9.915554 -9.914526 -9.914305 -9.907781 -9.906745 -9.905861 -9.905543 -9.905126 -9.904102 -9.902515 -9.902215 -0.923970 -0.793614 -0.746398 -0.718965 -0.675815 -0.669097 -0.641787 -0.576776 -0.558630 -0.551489 -0.519572 -0.463068 -0.458094 -0.442168 -0.433044 -0.411687 -0.397040 -0.388639 -0.378809 -0.368387 -0.360073 -0.349374 -0.341161 -0.326952 -0.322357 -0.292810 -0.289162 -0.286942 -0.272735 -0.249309 -0.221453 -0.215990 -0.190608 -0.068860 -0.039855 -0.007596 0.041893 0.048668 0.082244 0.102364 0.110672 0.114161 0.122367 0.126135 0.133212 0.138647 0.140136 0.148456 0.157721 0.168758 0.176971 0.200015 0.203467 0.218965 0.222381 0.227576 0.245622 0.250459 0.266776 0.269189 0.274138 0.290015 0.303966 0.308123 0.316243 0.332638 0.337632 0.345231 0.356505 0.363050 0.366409 0.373234 0.379560 0.386963 0.392530 0.399698 0.401120 0.406529 0.418167 0.423923 0.432649 0.437018 0.445953 0.462756 0.486867 0.505589 0.534013 0.536961 0.557854 0.574462 0.584163 0.597505 0.613845 0.641990 0.644252 0.670240 0.688847 0.730525 0.739635 0.779195 0.800047 0.806909 0.827344 0.849319 0.903666 0.917203 0.942399 0.960427 0.973372 0.986791 0.992239 1.000276 1.016807 1.046292 1.099237 1.116440 1.126348 1.139364 1.167652 1.181333 1.205404 1.249356 1.273837 1.299520 1.392437 1.455701 1.478494 1.651459 22.279874 22.477570 22.521197 22.572523 22.576065 22.617091 22.648626 22.671262 22.700989 22.726904 22.768785 22.798434 41.483510 29.118984 15.960374 15.953706 15.953329 15.954985 15.956102 15.955436 15.955321 15.954430 15.954744 15.955414 15.954394 15.954707 2.540406 1.476414 1.509501 1.521969 1.606220 1.639292 1.628892 1.549475 1.456545 1.501459 1.356305 1.152336 1.461701 1.213712 1.440991 1.167419 1.229633 1.264570 1.346835 1.404081 1.347315 1.308534 0.977822 1.281997 1.326694 1.479992 1.307332 1.364344 1.829479 1.212212 1.417252 1.945609 1.237091 1.384662 1.426598 1.429337 1.436602 1.569261 1.362094 1.163043 1.381682 1.225781 1.195552 1.314058 1.267141 1.269125 1.379267 1.163892 1.354861 1.281250 1.478955 1.417293 1.305133 1.504776 0.951612 1.063093 1.146257 1.157960 1.177252 1.426052 1.172264 1.420963 1.506993 1.442504 1.806107 1.987131 1.843517 1.714355 1.510815 1.689147 1.732772 1.825864 1.841658 1.543405 2.148204 1.787655 1.734588 2.043966 1.698885 1.905013 2.210817 1.944911 1.878535 1.942365 1.579464 2.139173 1.798854 2.073290 2.102559 1.598542 1.972075 2.533438 2.227557 2.487575 3.428628 2.542940 2.657009 2.552993 2.573968 1.986257 2.651788 2.204685 2.859065 2.750395 2.981881 2.751265 3.002840 2.927960 2.810448 3.005563 2.725397 2.968739 2.941278 2.960392 2.699437 2.712028 2.671836 2.699919 2.574380 2.687737 2.886903 3.094541 2.702372 2.757628 2.751609 2.885073 2.903427 4.792328 57.411215 57.406647 57.402970 57.401249 57.402994 57.409624 57.391643 57.400313 57.403299 57.398350 57.389986 57.378112 105.851642 5.361707125584D+02 PT1053S 2017-04-21T04:09:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C C C H H H H H H H H H H H H -0.396568 0.441480 0.196149 -0.669725 0.425806 -0.418546 -0.394864 -0.464664 -0.339291 -0.260282 -0.444333 -0.278818 -0.245788 0.226150 0.218068 0.227730 0.234458 0.240679 0.198895 0.237480 0.229808 0.240861 0.231343 0.232690 0.331280 0.00000 -9.90778 -9.90674 -9.90586 -9.90554 -9.90513 -9.90410 -9.90252 -9.90222 -0.92397 -0.79361 -0.74640 -0.71896 -0.67581 -0.66910 -0.64179 -0.57678 -0.55863 -0.55149 -0.51957 -0.46307 -0.45809 -0.44217 -0.43304 -0.41169 -0.39704 -0.38864 -0.37881 -0.36839 -0.36007 -0.34937 -0.34116 -0.32695 -0.32236 -0.29281 -0.28916 -0.28694 -0.27274 -0.24931 -0.22145 -0.21599 -0.19061 -0.06886 -0.03986 -0.00760 0.04189 0.04867 0.08224 0.10236 0.11067 0.11416 0.12237 0.12613 0.13321 0.13865 0.14014 0.14846 0.15772 0.16876 0.17697 0.20002 0.20347 0.21896 0.22238 0.22758 0.24562 0.25046 0.26678 0.26919 0.27414 0.29002 0.30397 0.30812 0.31624 0.33264 0.33763 0.34523 0.35651 0.36305 0.36641 0.37323 0.37956 0.38696 0.39253 0.39970 0.40112 0.40653 0.41817 0.42392 0.43265 0.43702 0.44595 0.46276 0.48687 0.50559 0.53401 0.53696 0.55785 0.57446 0.58416 0.59751 0.61384 0.64199 0.64425 0.67024 0.68885 0.73053 0.73964 0.77919 0.80005 0.80691 0.82734 0.84932 0.90367 0.91720 0.94240 0.96043 0.97337 0.98679 0.99224 1.00028 1.01681 1.04629 1.09924 1.11644 1.12635 1.13936 1.16765 1.18133 1.20540 1.24936 1.27384 1.29952 1.39244 1.45570 1.47849 1.65146 22.27987 22.47757 22.52120 22.57252 22.57607 22.61709 22.64863 22.67126 22.70099 22.72690 22.76878 22.79843 41.48351 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 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 -18.75727 -9.94606 -9.91555 -9.91453 -9.91431 -9.90778 -9.90674 -9.90586 -9.90554 -9.90513 -9.90410 -9.90252 -9.90222 -0.92397 -0.79361 -0.74640 -0.71896 -0.67581 -0.66910 -0.64179 -0.57678 -0.55863 -0.55149 -0.51957 -0.46307 -0.45809 -0.44217 -0.43304 -0.41169 -0.39704 -0.38864 -0.37881 -0.36839 -0.36007 -0.34937 -0.34116 -0.32695 -0.32236 -0.29281 -0.28916 -0.28694 -0.27274 -0.24931 -0.22145 -0.21599 -0.19061 -0.06886 -0.03986 -0.00760 0.04189 0.04867 0.08224 0.10236 0.11067 0.11416 0.12237 0.12613 0.13321 0.13865 0.14014 0.14846 0.15772 0.16876 0.17697 0.20002 0.20347 0.21896 0.22238 0.22758 0.24562 0.25046 0.26678 0.26919 0.27414 0.29002 0.30397 0.30812 0.31624 0.33264 0.33763 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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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 1.13238 0.85947 0.94963 0.90377 1.11344 1.18281 1.13451 0.32983 0.40089 0.41379 1.17439 0.81388 0.75586 0.39453 0.88928 0.91635 0.77303 -0.23639 -0.08130 0.16535 1.17435 0.81376 0.75090 0.49481 0.90547 0.91255 0.78621 -0.11169 -0.11532 0.18975 1.17426 0.81414 0.72082 0.70422 0.89339 0.90363 0.88386 0.19586 0.21198 0.13887 1.17436 0.81381 0.75573 0.44402 0.90940 0.91762 0.77755 -0.17456 -0.18946 0.16921 1.17439 0.81403 0.75348 0.55118 0.91913 0.91662 0.77537 0.22124 0.05692 0.25386 1.17437 0.81399 0.75117 0.55182 0.92352 0.91854 0.77474 0.10759 0.11262 0.25391 1.17437 0.81401 0.75206 0.56404 0.92505 0.91509 0.77490 0.17745 0.10737 0.24776 1.17444 0.81426 0.74348 0.61328 0.88410 0.83543 0.85155 0.19079 0.09235 0.12157 1.17440 0.81413 0.75426 0.52369 0.90996 0.93287 0.76575 0.00322 0.14181 0.22616 1.17439 0.81400 0.75305 0.55524 0.90827 0.93451 0.76808 0.11036 0.16765 0.24461 1.17441 0.81411 0.75357 0.53510 0.90821 0.93164 0.76564 0.01145 0.14230 0.22917 1.17441 0.81415 0.75392 0.53199 0.92407 0.91524 0.76761 0.14665 -0.01856 0.23463 0.51309 0.26225 0.51117 0.27828 0.51742 0.25899 0.51876 0.25126 0.51591 0.24642 0.51578 0.29131 0.51629 0.24410 0.51636 0.25846 0.51600 0.24729 0.51637 0.25808 0.51612 0.25588 0.49140 0.18009 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C C C H H H H H H H H H H H H -0.420515 0.435000 0.199228 -0.641017 0.402320 -0.436217 -0.382264 -0.452100 -0.321248 -0.246254 -0.430141 -0.265625 -0.244092 0.224661 0.210553 0.223590 0.229979 0.237672 0.192913 0.239602 0.225183 0.236715 0.225551 0.227996 0.328510 0.00000 -1.83927582e-01 -1.48152479e-01 7.35154602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4675 -0.3766 1.8686 1.9626 -64.8664 -67.1729 -85.1823 -0.5899 -10.1148 -2.9159 7.5408 5.2343 -12.7751 -0.5899 -10.1148 -2.9159 -1.8445 9.9780 4.3515 7.4980 7.7323 15.4612 12.1443 2.1267 -0.7182 3.1240 -1714.2193 -976.8537 -249.4120 -69.9193 -86.7734 -40.7984 -24.6184 2.0609 -17.0682 -471.2822 -434.5966 -237.0727 -25.2446 -8.0135 -13.5675 0 -538.9777685 4.545E-9 2.702E-5 5.6064217,3.8915401,-9.4979618,-0.4385681,-7.5201287,-2.1678675 C01 [X(C12H12O1)] -0.1839276 -0.1481525 0.7351546 @ 0.000037923 -0.000070858 0.000010006 -0.000036286 0.000020921 0.000002419 -0.000045177 -0.000040274 0.000022167 0.000006241 0.000035904 0.000052516 0.000035504 0.000040445 -0.000002173 0.000031943 -0.000006661 -0.000017435 0.000092920 -0.000014432 -0.000026797 -0.000041541 0.000004678 0.000002448 -0.000060851 0.000060515 -0.000054446 0.000009423 -0.000010430 0.000003535 0.000002147 -0.000058331 0.000007907 -0.000039196 0.000005020 0.000014408 0.000003053 0.000031972 -0.000009587 0.000014548 0.000004649 -0.000018573 0.000002446 -0.000033054 -0.000031680 -0.000012236 -0.000005495 0.000010396 -0.000017816 0.000010103 0.000003538 0.000014310 -0.000005677 0.000008954 0.000001692 -0.000012383 0.000009882 0.000020248 0.000010629 -0.000004883 -0.000009292 -0.000003140 -0.000000789 -0.000008279 0.000019687 0.000007470 -0.000000546 -0.000002222 -0.000007727 0.000000498 -0.000000268 0.000008073 -0.000001676 0.000018702 0.000010369 160.12779999999998 AuxInfo=1/0/N:13,12,10,11,8,6,7,4,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3/rA:25OC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s5;s1s4;s6s8;s5;s7;s11s12;s4;s4;s6;s7;s8;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000013047 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,12,10,11,8,6,7,4,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3/rA:25OC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s5;s1s4;s6s8;s5;s7;s11s12;s4;s4;s6;s7;s8;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9227.inp" -scrdir="/scratch/" chk=000013047-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 000013047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000139 0.000049 0.047680 0.013865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.797575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.7067718531 154 360 154 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,12,10,11,8,6,7,4,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3/rA:25OC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s5;s1s4;s6s8;s5;s7;s11s12;s4;s4;s6;s7;s8;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120885 0.000000 4.086507 1.447805 0.000000 2.519413 1.519745 2.585489 0.000000 5.099403 2.501412 1.452069 3.905692 0.000000 3.483581 1.400575 2.453588 2.527854 2.834622 0.000000 4.582373 2.532679 1.436874 3.014928 2.476114 3.788685 0.000000 5.305853 2.866794 2.493979 4.385664 1.433678 2.446166 3.789588 0.000000 1.468385 2.574851 3.364391 1.552679 4.648396 3.478467 3.521452 5.190867 0.000000 4.619858 2.472725 2.855241 3.857609 2.453085 1.428913 4.290975 1.394212 4.719950 0.000000 6.252371 3.809861 2.492468 5.077695 1.434622 4.269178 2.830780 2.496461 5.696817 3.767564 0.000000 5.818658 3.807986 2.471038 4.412155 2.846481 4.924110 1.397348 4.280154 4.808988 5.125171 2.444642 0.000000 6.559848 4.316051 2.868609 5.285397 2.464267 5.123052 2.453614 3.774778 5.769457 4.917282 1.395768 1.429953 0.000000 2.732565 2.159598 3.465382 1.108390 4.646612 2.630771 4.053579 4.859945 2.172165 4.050936 5.921200 5.446238 6.254194 0.000000 3.439399 2.177108 2.794360 1.107756 4.203135 3.359385 2.770244 4.917264 2.166071 4.587563 5.187228 4.104172 5.156807 1.770859 0.000000 3.342613 2.159111 3.448939 2.716041 3.930955 1.096477 4.684823 3.429444 3.586186 2.182268 5.365554 5.907898 6.197442 2.378084 3.642267 0.000000 4.300117 2.776288 2.196019 2.657742 3.473868 4.164450 1.095042 4.682815 3.012411 4.952676 3.925608 2.152590 3.439767 3.701839 2.150046 4.882231 0.000000 6.287333 3.963306 3.482947 5.482086 2.186813 3.446665 4.660671 1.096524 6.248856 2.169353 2.717736 4.908191 4.109011 5.935269 5.996546 4.340859 5.629315 0.000000 2.131376 3.511736 4.275136 2.187448 5.636296 4.440314 4.191251 6.242269 1.111916 5.748586 6.623249 5.438357 6.549162 2.549597 2.408715 4.419977 3.437757 7.313351 0.000000 2.042392 2.779660 3.088776 2.199863 4.313148 3.837419 2.983737 5.058936 1.101842 4.867838 5.157631 4.106078 5.081708 3.093519 2.597153 4.203216 2.538672 6.061924 1.799152 0.000000 5.223896 3.453178 3.950551 4.715034 3.450023 2.187626 5.386455 2.165108 5.537408 1.095492 4.658334 6.195882 5.894345 4.718999 5.507558 2.500382 6.031224 2.507266 6.546136 5.774371 0.000000 7.096365 4.681892 3.479453 6.042872 2.183436 4.896248 3.927562 2.711095 6.670447 4.099727 1.096804 3.444205 2.167449 6.821091 6.215771 5.972565 5.022410 2.469656 7.637468 6.143747 4.806077 0.000000 6.425448 4.694339 3.462105 5.047261 3.942209 5.903324 2.164411 5.375885 5.301870 6.196993 3.432620 1.095753 2.189194 6.096421 4.572890 6.838758 2.475610 5.985481 5.757248 4.536017 7.274961 4.344632 0.000000 7.576240 5.411569 3.964068 6.352823 3.458864 6.192541 3.440785 4.661237 6.779743 5.891742 2.167067 2.191361 1.095523 7.333477 6.168693 7.274076 4.334772 4.810123 7.520146 6.027286 6.818368 2.504309 2.515394 0.000000 0.990861 3.416026 4.610135 2.688341 5.613339 3.536662 5.223070 5.655822 2.018895 4.759626 6.870009 6.531584 7.263849 2.480402 3.636256 3.091149 4.910111 6.641335 2.426359 2.875262 5.227254 7.691213 7.167419 8.313444 0.000000 C12H12O 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 0 160.12779999999998 AuxInfo=1/0/N:13,12,10,11,8,6,7,4,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3/rA:25OC3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s5;s1s4;s6s8;s5;s7;s11s12;s4;s4;s6;s7;s8;s9;s9;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2266643 0.6355265 0.4603467 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= 5253 NPrTT= 26874 LenC2= 4986 LenP2D= 17450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.32D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -538.775520042037 -538.838459033759 -0.062938991722 -538.964012888305 -0.125553854546 -538.972306919093 -0.008294030789 -538.977201519445 -0.004894600352 -538.977648863087 -0.000447343642 -538.977691741171 -0.000042878085 -538.977694784858 -0.000003043686 -538.977720124611 -0.000025339753 -538.977720096777 0.000000027834 -538.977720252964 -0.000000156187 -538.977720309940 -0.000000056976 -538.977720312774 -0.000000002834 -538.977720312993 -0.000000000220 -538.977720313003 -0.000000000010 -538.977720313002 0.000000000001 -538.977720313 16 5.361709698278e+02 -2.713174789636e+03 9.083193276419e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.37D-15 1.28D-09 XBig12= 4.01D+02 1.00D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.37D-15 1.28D-09 XBig12= 7.97D+01 1.44D+00. 75 vectors produced by pass 2 Test12= 6.37D-15 1.28D-09 XBig12= 4.27D-01 7.11D-02. 75 vectors produced by pass 3 Test12= 6.37D-15 1.28D-09 XBig12= 8.53D-05 1.05D-03. 47 vectors produced by pass 4 Test12= 6.37D-15 1.28D-09 XBig12= 1.30D-08 2.17D-05. 5 vectors produced by pass 5 Test12= 6.37D-15 1.28D-09 XBig12= 1.68D-12 2.46D-07. 1 vectors produced by pass 6 Test12= 6.37D-15 1.28D-09 XBig12= 8.18D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.147 16.836 158.571 -17.952 5.673 69.716 325.794 49.167 344.501 -50.223 18.332 115.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1076.400S 2017-04-21T04:13:56.000+02:00 -18.75727 -9.94606 -9.91554 -9.91452 -9.91429 -9.90778 -9.90674 -9.90586 -9.90554 -9.90512 -9.90410 -9.90251 -9.90221 -0.92397 -0.79361 -0.74639 -0.71896 -0.67581 -0.66909 -0.64179 -0.57678 -0.55863 -0.55149 -0.51957 -0.46306 -0.45809 -0.44216 -0.43304 -0.41168 -0.39704 -0.38864 -0.37881 -0.36839 -0.36007 -0.34937 -0.34116 -0.32695 -0.32236 -0.29281 -0.28916 -0.28694 -0.27273 -0.24931 -0.22145 -0.21599 -0.19061 -0.06886 -0.03985 -0.00759 0.04189 0.04867 0.08225 0.10237 0.11068 0.11416 0.12237 0.12614 0.13321 0.13865 0.14014 0.14846 0.15772 0.16877 0.17697 0.20002 0.20347 0.21897 0.22240 0.22759 0.24563 0.25047 0.26679 0.26922 0.27414 0.29001 0.30398 0.30813 0.31625 0.33265 0.33765 0.34524 0.35649 0.36304 0.36641 0.37323 0.37958 0.38695 0.39253 0.39970 0.40111 0.40655 0.41820 0.42393 0.43267 0.43702 0.44596 0.46275 0.48686 0.50559 0.53402 0.53697 0.55785 0.57445 0.58417 0.59750 0.61383 0.64198 0.64425 0.67025 0.68884 0.73053 0.73963 0.77920 0.80006 0.80690 0.82735 0.84932 0.90367 0.91721 0.94241 0.96042 0.97341 0.98679 0.99225 1.00028 1.01680 1.04628 1.09925 1.11645 1.12636 1.13938 1.16767 1.18135 1.20543 1.24936 1.27385 1.29953 1.39244 1.45569 1.47849 1.65145 22.27988 22.47758 22.52120 22.57253 22.57607 22.61710 22.64863 22.67127 22.70100 22.72691 22.76879 22.79844 41.48352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C C C H H H H H H H H H H H H -0.420482 0.434954 0.199330 -0.640947 0.402319 -0.436136 -0.382358 -0.452133 -0.321374 -0.246260 -0.430101 -0.265637 -0.244110 0.224650 0.210542 0.223611 0.229947 0.237671 0.192931 0.239617 0.225182 0.236721 0.225549 0.228004 0.328511 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 C C C C C C C C C C C C -0.091971 0.434954 0.199330 -0.205756 0.402319 -0.212525 -0.152411 -0.214462 0.111175 -0.021078 -0.193380 -0.040088 -0.016105 0.00000 1.99854207e-01 -1.12690841e-01 -7.37290750e-01 1.66146606e+02 1.68360291e+01 1.58570932e+02 -1.79520755e+01 5.67295024e+00 6.97163636e+01 -14.3852 0.0003 0.0005 0.0006 0.8182 3.9363 51.1320 76.8191 116.0102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.8632 76.7697 116.0042 164.2292 182.2112 245.9798 283.2639 334.3618 403.5468 430.4190 450.0019 471.5377 484.8810 508.9896 551.6571 591.3174 654.3763 687.3308 743.1330 782.6739 788.4950 809.5476 828.0222 856.9176 878.3892 913.8864 953.4590 960.6634 968.6964 982.9359 991.3492 1022.7895 1038.2970 1046.5698 1082.3814 1128.5919 1152.3135 1173.3909 1181.7439 1219.2562 1236.8181 1250.4040 1271.6741 1318.3971 1339.1065 1376.6114 1382.3425 1406.4873 1418.4041 1441.4177 1455.8105 1470.1233 1471.6228 1518.5703 1591.0162 1599.9290 1633.3227 2948.2442 2979.0543 3027.3324 3088.3635 3118.7124 3119.9517 3127.7708 3129.6232 3145.9249 3155.3392 3162.1633 3556.6279 4.9848 4.9725 2.4692 3.5211 3.7497 3.7700 1.4240 2.0520 3.4965 3.2633 2.7702 3.2670 3.6247 5.5997 5.3365 3.0125 3.1042 4.5086 1.2649 3.8088 2.2107 1.7234 2.6583 2.6770 1.8550 1.4727 2.1071 1.4914 2.1461 1.3646 1.3512 2.8811 3.3029 1.8825 2.2236 1.1976 1.3994 1.1221 1.2149 1.2445 1.8936 1.5522 1.7415 1.3744 1.3265 1.4208 1.7289 2.9202 5.0413 2.4584 2.4570 1.1314 1.0951 3.7760 7.5690 5.3628 6.5896 1.0688 1.0616 1.1000 1.0945 1.0861 1.0858 1.0914 1.0878 1.0943 1.0993 1.1003 1.0661 0.0076 0.0173 0.0196 0.0560 0.0733 0.1344 0.0673 0.1352 0.3355 0.3562 0.3305 0.4280 0.5021 0.8547 0.9569 0.6206 0.7832 1.2549 0.4116 1.3747 0.8098 0.6655 1.0738 1.1582 0.8433 0.7247 1.1286 0.8110 1.1865 0.7768 0.7824 1.7757 2.0979 1.2148 1.5349 0.8987 1.0948 0.9102 0.9996 1.0900 1.7067 1.4299 1.6593 1.4076 1.4015 1.5864 1.9465 3.4036 5.9757 3.0094 3.0680 1.4407 1.3973 5.1304 11.2885 8.0880 10.3574 5.4734 5.5510 5.9396 6.1509 6.2243 6.2271 6.2910 6.2776 6.3809 6.4483 6.4823 7.9456 1.5294 1.2670 4.6656 9.8065 1.2202 4.9525 130.4783 60.9310 5.0364 5.0694 12.1936 0.8841 11.6238 2.0469 1.3940 2.1963 0.8055 2.1579 3.8969 12.1263 61.2008 65.3886 2.5489 6.0125 2.1436 4.8627 1.6369 12.1902 33.4681 2.3801 0.5020 36.0508 21.9376 13.5621 7.5324 17.3473 5.0312 1.3842 1.2071 10.3471 3.7543 2.8629 3.5710 6.9738 5.6028 15.8572 9.8558 2.4213 4.4257 2.2660 0.3800 10.2488 8.8459 9.6578 0.9161 7.5327 0.2194 74.1303 65.3504 19.8596 26.9150 5.0604 0.9242 22.3756 4.7232 39.5100 42.4427 24.7497 4.5349 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.30 0.17 -0.18 -0.02 -0.06 0.08 -0.05 -0.03 0.03 -0.04 -0.09 0.07 -0.04 -0.01 -0.02 0.01 -0.07 0.11 -0.08 -0.03 0.04 0.00 -0.02 0.02 0.09 0.06 0.08 0.03 -0.05 0.10 -0.07 0.03 -0.11 -0.11 0.01 -0.04 -0.11 0.04 -0.13 -0.10 -0.14 -0.07 -0.10 -0.17 0.19 0.03 -0.10 0.16 -0.07 -0.05 0.11 0.00 0.00 -0.02 -0.02 -0.05 0.11 0.15 0.23 0.28 0.06 -0.06 0.13 -0.07 0.06 -0.16 -0.13 0.02 -0.04 -0.14 0.07 -0.20 0.30 -0.02 -0.37 -0.20 0.29 0.03 0.00 -0.08 -0.10 -0.01 -0.05 -0.07 0.00 -0.10 -0.04 0.06 -0.03 0.06 0.06 -0.10 -0.06 -0.07 -0.03 -0.15 0.12 -0.05 0.12 0.01 0.10 0.07 0.12 -0.08 0.05 0.06 0.01 0.12 -0.08 0.01 -0.10 -0.01 0.03 0.03 -0.02 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