Gaussian 09 GINC-KIMIK2025 CBGUSER 000144967 EM64L-G09RevD.01 21-Jul-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 136.1064 0 1 AuxInfo=1/0/N:10,11,4,5,6,7,8,2,3,9,1/CRV:1.3,2.3,6.3,7.3,10.3,11.1/rA:23O1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s7;s1s3s6;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2283.inp" -scrdir="/scratch/" chk=000144967.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 000144967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 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 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 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 (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 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 11 9 4 6 7 12 5 8 9 13 5 14 15 16 17 9 18 19 8 10 11 20 21 22 23 1.2273 1.5435 1.5433 1.5277 1.096 1.5366 1.52 1.5243 1.0947 1.5424 1.0973 1.0966 1.0971 1.0967 1.5213 1.0944 1.095 1.4717 1.341 1.3412 1.0856 1.0838 1.0856 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 6 6 7 5 5 5 8 8 9 2 2 2 5 5 14 3 3 3 4 4 16 2 2 2 9 9 18 2 2 8 3 3 7 1 1 3 7 7 20 8 8 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 12 7 12 12 8 9 13 9 13 13 5 14 15 14 15 15 4 16 17 16 17 17 9 18 19 18 19 19 8 10 10 7 11 11 3 6 6 20 21 21 22 23 23 109.0937 107.8371 109.7547 108.5729 109.7879 111.7348 110.4097 107.011 111.2078 104.7332 113.2115 109.893 110.1206 110.3717 110.2749 109.6808 109.6947 106.6357 110.2627 110.0763 110.5361 109.221 109.7279 106.9511 107.1274 110.982 111.0033 109.004 108.8685 109.7771 111.619 122.0451 126.3355 112.0957 121.7959 126.104 123.0004 122.6334 114.3646 120.7334 122.72 116.5465 120.7349 122.735 116.5301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 6 6 12 12 8 8 8 9 9 9 13 13 13 5 5 9 9 13 13 5 5 8 8 13 13 2 2 2 14 14 14 15 15 15 2 2 18 18 19 19 2 2 10 10 2 2 8 8 3 3 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 5 14 15 5 14 15 5 14 15 9 18 19 9 18 19 9 18 19 8 10 8 10 8 10 4 16 17 4 16 17 4 16 17 7 11 7 11 7 11 1 6 1 6 1 6 3 16 17 3 16 17 3 16 17 1 3 1 3 1 3 3 11 3 11 20 21 20 21 22 23 22 23 -58.2629 -179.504 62.9324 59.4772 -61.764 -179.3276 -178.5919 60.1669 -57.3967 60.8241 -58.0656 179.5619 -56.4512 -175.341 62.2866 -178.8672 62.2431 -60.1294 -59.654 120.1231 58.4214 -121.8015 179.6479 -0.5749 -54.0218 -174.5896 67.4804 59.4067 -61.161 -179.091 179.433 58.8652 -59.0648 55.8021 -124.9187 -59.071 120.2082 -178.7796 0.4996 123.0378 -57.4061 -119.734 59.8221 2.173 -178.271 -3.3246 117.755 -125.3057 118.3284 -120.5921 -3.6528 -124.866 -3.7864 113.1529 177.0843 -2.4736 -62.7552 117.687 56.9736 -122.5843 2.0145 -177.2272 -177.751 3.0072 0.1371 -179.7715 179.8799 -0.0286 0.4253 -179.4989 179.5986 -0.3255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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= 4095 NPrTT= 20770 LenC2= 4006 LenP2D= 14687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.45D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00338 0.00616 0.01188 0.01613 0.01731 0.01979 0.02677 0.02867 0.02893 0.03117 0.03319 0.03933 0.04403 0.04434 0.04868 0.05008 0.05067 0.05440 0.05636 0.07639 0.07745 0.07816 0.08123 0.08803 0.08925 0.09561 0.09998 0.10458 0.12618 0.15856 0.16000 0.16008 0.16011 0.17241 0.19894 0.24833 0.24918 0.25048 0.25757 0.26035 0.26334 0.28044 0.28338 0.28618 0.29850 0.30572 0.33818 0.34008 0.34019 0.34056 0.34089 0.34186 0.34266 0.34648 0.34935 0.35326 0.35442 0.35530 0.37143 0.56976 0.58222 0.88591 RFO step: Lambda=-3.50472787D-08. 1 2 3 0.00146692 0.00000110 0.00000000 0.00000071 0.00000027 0.00000027 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 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.37371 2.94903 2.93832 2.89219 2.08709 2.96432 2.89352 2.90225 2.08283 2.96059 2.08660 2.09069 2.08806 2.08728 2.89905 2.09192 2.09202 2.82698 2.57220 2.57313 2.07041 2.07103 2.06944 2.07095 1.88663 1.89305 1.92792 1.90039 1.92672 1.92817 1.89808 1.86162 1.94298 1.88658 1.95536 1.91600 1.91120 1.91324 1.90287 1.93197 1.93233 1.87167 1.92086 1.90895 1.88498 1.93928 1.93589 1.87240 1.90674 1.94895 1.94669 1.89886 1.89650 1.86465 1.94399 2.14076 2.19833 1.95236 2.12620 2.20451 2.16448 2.16228 1.95626 2.11422 2.13692 2.03204 2.11616 2.13290 2.03411 -1.07149 3.08906 1.04506 0.98643 -1.13621 3.10298 3.10199 0.97935 -1.06464 1.01219 -1.08909 3.10909 -1.04101 3.14089 1.05589 3.12265 1.02137 -1.06364 -1.08167 2.04464 0.96748 -2.18941 3.08611 -0.07077 -1.02394 3.12409 1.09171 1.00686 -1.12829 3.12252 3.09667 0.96152 -1.07086 0.96873 -2.18774 -1.04598 2.08073 3.12392 -0.03255 2.03450 -1.08826 -2.21022 0.95021 -0.07267 3.08776 0.04574 2.16286 -2.03917 2.15707 -2.00900 0.07215 -2.05292 0.06420 2.14535 -3.05174 0.07104 -0.92005 2.20273 1.10400 -2.05641 0.07874 -3.04716 -3.04695 0.11033 0.02191 -3.11824 -3.13727 0.00576 0.00360 -3.13324 3.12805 -0.00879 0.00001 0.00003 -0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00010 0.00004 0.00000 -0.00018 0.00002 0.00020 -0.00001 0.00002 -0.00003 -0.00004 -0.00002 0.00000 -0.00009 0.00008 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00005 -0.00016 0.00003 0.00021 -0.00011 -0.00001 0.00043 0.00012 0.00009 -0.00047 -0.00007 -0.00012 -0.00007 -0.00006 0.00013 -0.00004 -0.00003 0.00009 0.00003 -0.00002 0.00019 -0.00008 -0.00006 -0.00004 0.00005 -0.00004 0.00017 -0.00007 0.00009 -0.00022 -0.00006 0.00010 -0.00005 -0.00007 0.00011 -0.00004 0.00003 0.00005 -0.00008 0.00001 -0.00005 0.00005 0.00003 -0.00011 0.00008 0.00007 0.00021 0.00007 0.00026 0.00039 0.00025 0.00016 0.00030 0.00015 0.00025 0.00032 0.00050 0.00030 0.00038 0.00056 0.00024 0.00032 0.00050 -0.00078 -0.00144 -0.00070 -0.00136 -0.00071 -0.00136 0.00033 0.00043 0.00039 0.00007 0.00017 0.00013 0.00006 0.00015 0.00011 -0.00087 -0.00158 -0.00100 -0.00171 -0.00049 -0.00121 0.00020 0.00027 0.00054 0.00060 0.00009 0.00015 -0.00019 -0.00025 -0.00040 -0.00034 -0.00040 -0.00055 -0.00028 -0.00034 -0.00049 -0.00033 -0.00039 -0.00039 -0.00045 -0.00063 -0.00069 0.00109 0.00184 0.00177 0.00252 0.00099 0.00068 0.00024 -0.00007 0.00082 0.00092 0.00000 0.00010 0.00001 0.00007 -0.00012 -0.00006 0.00001 -0.00001 0.00000 -0.00010 0.00002 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 -0.00019 -0.00006 0.00013 0.00017 0.00003 -0.00008 0.00010 -0.00003 -0.00014 0.00006 0.00009 0.00002 -0.00002 -0.00015 0.00007 0.00007 0.00000 0.00003 -0.00003 -0.00012 0.00006 0.00005 0.00000 0.00006 -0.00007 0.00009 0.00001 0.00001 -0.00011 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00004 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00015 -0.00024 -0.00015 -0.00014 -0.00023 -0.00013 -0.00027 -0.00036 -0.00027 -0.00002 -0.00004 0.00009 0.00018 0.00016 0.00029 -0.00005 -0.00006 0.00006 -0.00038 -0.00079 -0.00051 -0.00091 -0.00020 -0.00060 -0.00017 -0.00025 -0.00017 -0.00032 -0.00040 -0.00032 -0.00017 -0.00024 -0.00017 -0.00033 -0.00053 -0.00033 -0.00053 -0.00038 -0.00058 0.00033 0.00012 0.00021 0.00001 0.00025 0.00005 0.00032 0.00035 0.00042 0.00036 0.00038 0.00046 0.00045 0.00048 0.00056 -0.00022 -0.00002 -0.00026 -0.00005 -0.00037 -0.00017 0.00057 0.00078 0.00099 0.00120 0.00009 0.00078 -0.00038 0.00032 0.00028 0.00016 0.00005 -0.00007 0.00002 0.00008 -0.00022 -0.00002 0.00001 -0.00019 0.00003 0.00010 0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00010 0.00008 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00036 -0.00004 0.00034 0.00006 0.00002 0.00035 0.00023 0.00006 -0.00061 -0.00001 -0.00003 -0.00006 -0.00008 -0.00002 0.00003 0.00004 0.00009 0.00006 -0.00004 0.00007 -0.00002 -0.00002 -0.00004 0.00011 -0.00010 0.00026 -0.00006 0.00010 -0.00032 -0.00003 0.00010 -0.00009 -0.00005 0.00009 -0.00005 -0.00002 0.00006 -0.00004 0.00003 -0.00010 0.00007 0.00001 -0.00012 0.00011 -0.00007 -0.00003 -0.00008 0.00012 0.00017 0.00011 -0.00011 -0.00006 -0.00011 0.00023 0.00029 0.00059 0.00048 0.00054 0.00084 0.00020 0.00026 0.00056 -0.00117 -0.00222 -0.00121 -0.00227 -0.00091 -0.00196 0.00016 0.00018 0.00022 -0.00025 -0.00023 -0.00020 -0.00011 -0.00009 -0.00005 -0.00120 -0.00211 -0.00133 -0.00224 -0.00088 -0.00179 0.00053 0.00039 0.00075 0.00061 0.00034 0.00020 0.00013 0.00010 0.00002 0.00001 -0.00002 -0.00010 0.00017 0.00014 0.00006 -0.00055 -0.00041 -0.00064 -0.00050 -0.00100 -0.00086 0.00166 0.00262 0.00276 0.00372 0.00108 0.00146 -0.00014 0.00025 0.00110 0.00108 0.00005 0.00003 2.37373 2.94911 2.93810 2.89217 2.08710 2.96413 2.89355 2.90236 2.08284 2.96064 2.08658 2.09067 2.08806 2.08728 2.89896 2.09200 2.09203 2.82702 2.57218 2.57313 2.07041 2.07102 2.06943 2.07095 1.88660 1.89269 1.92788 1.90073 1.92678 1.92819 1.89843 1.86184 1.94304 1.88598 1.95535 1.91597 1.91114 1.91316 1.90285 1.93200 1.93236 1.87176 1.92091 1.90891 1.88505 1.93926 1.93588 1.87236 1.90685 1.94885 1.94695 1.89880 1.89660 1.86433 1.94396 2.14086 2.19823 1.95231 2.12630 2.20446 2.16446 2.16234 1.95622 2.11425 2.13682 2.03211 2.11618 2.13278 2.03422 -1.07156 3.08903 1.04498 0.98655 -1.13604 3.10310 3.10188 0.97929 -1.06476 1.01242 -1.08880 3.10968 -1.04053 3.14143 1.05673 3.12285 1.02163 -1.06308 -1.08283 2.04241 0.96626 -2.19168 3.08521 -0.07273 -1.02378 3.12427 1.09193 1.00661 -1.12852 3.12232 3.09656 0.96143 -1.07091 0.96754 -2.18985 -1.04730 2.07850 3.12305 -0.03434 2.03503 -1.08787 -2.20947 0.95082 -0.07233 3.08796 0.04587 2.16296 -2.03915 2.15708 -2.00901 0.07206 -2.05275 0.06434 2.14541 -3.05228 0.07064 -0.92069 2.20224 1.10300 -2.05727 0.08040 -3.04455 -3.04419 0.11405 0.02299 -3.11678 -3.13741 0.00601 0.00470 -3.13216 3.12810 -0.00875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.008009 0.001467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.162023e-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 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 11 9 4 6 7 12 5 8 9 13 5 14 15 16 17 9 18 19 8 10 11 20 21 22 23 1.2561 1.5606 1.5549 1.5305 1.1044 1.5687 1.5312 1.5358 1.1022 1.5667 1.1042 1.1063 1.105 1.1045 1.5341 1.107 1.107 1.496 1.3612 1.3616 1.0956 1.0959 1.0951 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 4 6 6 7 5 5 5 8 8 9 2 2 2 5 5 14 3 3 3 4 4 16 2 2 2 9 9 18 2 2 8 3 3 7 1 1 3 7 7 20 8 8 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 6 6 12 12 8 8 8 9 9 9 13 13 13 5 5 9 9 13 13 5 5 8 8 13 13 2 2 2 14 14 14 15 15 15 2 2 18 18 19 19 2 2 10 10 2 2 8 8 3 3 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 5 14 15 5 14 15 5 14 15 9 18 19 9 18 19 9 18 19 8 10 8 10 8 10 4 16 17 4 16 17 4 16 17 7 11 7 11 7 11 1 6 1 6 1 6 3 16 17 3 16 17 3 16 17 1 3 1 3 1 3 3 11 3 11 20 21 20 21 22 23 22 -61.3919 176.9899 59.8775 56.5183 -65.0998 177.7878 177.7309 56.1127 -60.9997 57.9945 -62.4001 178.138 -59.6456 179.9598 60.4979 178.9146 58.5199 -60.9419 -61.9748 117.149 55.4323 -125.4439 176.8214 -4.0548 -58.6677 178.997 62.5504 57.689 -64.6463 178.9071 177.4262 55.0909 -61.3557 55.5044 -125.3482 -59.9302 119.2173 178.9877 -1.8648 116.5681 -62.3524 -126.6366 54.4429 -4.1637 176.9158 2.6207 123.9228 -116.836 123.5908 -115.107 4.1342 -117.6237 3.6784 122.9196 -174.8516 4.0705 -52.7147 126.2074 63.2545 -117.8234 4.5114 -174.5897 -174.5774 6.3216 1.2554 -178.662 -179.7525 0.3301 0.2062 -179.5215 179.2243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,11,4,5,6,7,8,2,3,9,1/CRV:1.3,2.3,6.3,7.3,10.3,11.1/rA:23O1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s7;s1s3s6;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.639427 0.000000 2.422299 2.606837 0.000000 4.053508 1.543523 2.526144 0.000000 3.442231 2.529670 1.536555 1.542360 0.000000 2.415418 1.543345 2.559553 2.514532 2.941643 0.000000 3.960702 1.527706 2.481780 2.482126 2.921465 2.493542 0.000000 3.372526 2.481257 1.519975 2.909486 2.510032 2.911565 1.471733 0.000000 1.227265 2.465608 1.524324 2.899148 2.460694 1.521315 2.832668 2.410884 0.000000 5.149625 2.511174 3.774253 3.533010 4.168616 3.555553 1.340965 2.510553 4.089472 0.000000 4.162886 3.774344 2.501469 4.173144 3.589421 4.146850 2.508188 1.341190 3.463859 3.057099 0.000000 4.524872 1.096015 3.702780 2.174235 3.481952 2.174502 2.185228 3.438603 3.428754 2.647747 4.652903 0.000000 2.565524 3.700719 1.094678 3.488961 2.185469 3.493488 3.448192 2.195497 2.158112 4.665047 2.661468 4.796723 0.000000 5.070122 2.183023 3.245300 1.097259 2.173193 3.477347 2.736078 3.293337 3.885838 3.481036 4.398119 2.517486 4.143478 0.000000 4.340888 2.181290 3.289181 1.096585 2.172869 2.777912 3.447287 3.916632 3.333684 4.448981 5.208520 2.498191 4.174127 1.759379 0.000000 3.408578 3.240185 2.172987 2.167152 1.097071 3.285694 3.900743 3.461652 2.702376 5.181778 4.504056 4.118483 2.519518 2.897712 2.274117 0.000000 4.368233 3.296424 2.178534 2.173372 1.096692 3.960572 3.365197 2.823552 3.431727 4.450963 3.619504 4.175751 2.527527 2.283038 2.859680 1.762915 0.000000 2.758406 2.188427 3.258334 2.747573 3.282707 1.094396 3.457767 3.890627 2.143925 4.488708 5.159583 2.538701 4.112011 3.763899 2.559592 3.308070 4.354721 0.000000 2.722512 2.189137 3.289796 3.480169 3.940604 1.094983 2.762833 3.301387 2.142621 3.531677 4.360135 2.525868 4.148219 4.334928 3.783827 4.344641 4.909591 1.790989 0.000000 5.779831 2.730406 4.585674 3.819828 4.776118 3.845229 2.112949 3.485592 4.707780 1.085581 4.138788 2.406454 5.559309 3.682094 4.565041 5.726815 5.114270 4.625330 3.739452 0.000000 5.722229 3.516136 4.272756 4.424225 4.831199 4.448977 2.131688 2.812187 4.750656 1.083835 2.854513 3.731162 4.997120 4.294033 5.409214 5.887538 4.958036 5.446598 4.348850 1.845231 0.000000 4.230011 4.584899 2.720635 4.789000 3.881164 4.761247 3.484108 2.113170 3.768435 4.138986 1.085585 5.549213 2.420328 5.074034 5.769401 4.639040 3.814746 5.705928 5.031788 5.218116 3.911796 0.000000 5.061971 4.274243 3.506985 4.836673 4.487217 4.797874 2.808275 2.132107 4.345828 2.852734 1.083912 4.981895 3.744893 4.907176 5.905215 5.468820 4.454366 5.858150 4.848179 3.910311 2.280252 1.845136 0.000000 1.5245339 1.1602064 0.9971615 -9.91200 -9.90414 -9.90373 -9.89992 -9.89338 -9.89256 -0.96666 -0.80849 -0.72212 -0.71365 -0.67466 -0.64141 -0.59386 -0.54762 -0.53333 -0.49093 -0.45119 -0.44762 -0.42642 -0.41556 -0.40550 -0.37396 -0.37066 -0.36723 -0.36008 -0.35714 -0.34531 -0.33317 -0.31284 -0.28954 -0.28465 -0.28053 -0.27409 -0.20854 -0.19049 -0.07722 -0.04739 0.04258 0.08204 0.09095 0.10532 0.11225 0.11741 0.12482 0.12687 0.13595 0.14141 0.14338 0.15020 0.16867 0.17702 0.18761 0.19391 0.20736 0.21773 0.22231 0.23555 0.24205 0.25452 0.26017 0.26900 0.27798 0.28301 0.28816 0.30633 0.31036 0.33325 0.36254 0.37834 0.39386 0.40339 0.40945 0.41410 0.42883 0.43699 0.44492 0.45471 0.46633 0.47165 0.49207 0.50421 0.51768 0.54212 0.54830 0.56851 0.58866 0.60336 0.62124 0.63303 0.64337 0.72437 0.73197 0.73924 0.83916 0.85267 0.88107 0.90114 0.91579 0.95232 0.96299 0.98542 1.01290 1.03403 1.05931 1.10012 1.10918 1.14047 1.15199 1.18625 1.18760 1.23208 1.25630 1.29344 1.30653 1.31878 1.36561 1.61662 1.70549 22.33388 22.50368 22.55959 22.60042 22.61909 22.64250 22.65725 22.70269 22.72660 22.75735 41.55454 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 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 -18.75244 -9.98394 -9.91912 -9.91591 -9.91434 -9.91200 -9.90414 -9.90373 -9.89992 -9.89338 -9.89256 -0.96666 -0.80849 -0.72212 -0.71365 -0.67466 -0.64141 -0.59386 -0.54762 -0.53333 -0.49093 -0.45119 -0.44762 -0.42642 -0.41556 -0.40550 -0.37396 -0.37066 -0.36723 -0.36008 -0.35714 -0.34531 -0.33317 -0.31284 -0.28954 -0.28465 -0.28053 -0.27409 -0.20854 -0.19049 -0.07722 -0.04739 0.04258 0.08204 0.09095 0.10532 0.11225 0.11741 0.12482 0.12687 0.13595 0.14141 0.14338 0.15020 0.16867 0.17702 0.18761 0.19391 0.20736 0.21773 0.22231 0.23555 0.24205 0.25452 0.26017 0.26900 0.27798 0.28301 0.28816 0.30633 0.31036 0.33325 0.36254 0.37834 0.39386 0.40339 0.40945 0.41410 0.42883 0.43699 0.44492 0.45471 0.46633 0.47165 0.49207 0.50421 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4.309095 3.541866 4.924386 4.516527 4.802525 2.845207 2.155385 4.442305 2.889227 1.095900 5.007017 3.761450 5.066867 5.980909 5.490224 4.386966 5.894250 4.808761 3.953031 2.308107 1.863588 0.000000 1.5349592 1.1122811 0.9485549 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= 133 133 133 133 133 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 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= 4095 NPrTT= 20770 LenC2= 3998 LenP2D= 14615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.92D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.586348387075 -462.618610302348 -0.032261915273 -462.753666867960 -0.135056565612 -461.720786351782 1.032880516178 -462.689124210065 -0.968337858283 -462.815807653382 -0.126683443317 -462.820207502445 -0.004399849063 -462.820572927665 -0.000365425220 -462.820645044771 -0.000072117106 -462.820648066526 -0.000003021755 -462.820478234531 0.000169831995 -462.820478549208 -0.000000314676 -462.820478425967 0.000000123241 -462.820478696351 -0.000000270385 -462.820478707845 -0.000000011494 -462.820478708686 -0.000000000841 -462.820478708964 -0.000000000278 -462.820478708959 0.000000000004 -462.820478708958 0.000000000001 -462.820478709 19 4.610493682586e+02 -2.313276471612e+03 7.711720028508e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.43891325e-01 8.16353921e-01 -5.20334088e-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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.035767111 -0.023303971 0.014893867 0.003448780 0.003136678 0.000909812 0.001054345 -0.000756168 0.003137204 0.001908279 0.006214409 -0.002186701 -0.001603313 0.004325470 -0.007939667 0.009813413 -0.002531878 -0.009863081 -0.012137019 0.010963053 -0.000153200 -0.006861498 0.005313387 -0.006062931 0.013998756 0.012041817 -0.007331482 0.013202099 0.002871240 0.005632191 0.004596836 -0.014952895 -0.002625702 0.004883766 0.003114509 0.002593902 -0.000689001 -0.005010922 0.000063467 0.005067574 0.002426040 0.000128321 -0.003185422 0.005832687 0.001822389 -0.005874539 -0.002482551 -0.002215609 0.001744060 -0.004458470 -0.003747899 -0.005916924 0.004725558 0.002798873 -0.001617897 0.000215892 0.006847387 0.002818672 0.005329246 0.003072724 0.005879921 -0.005899289 -0.000045205 -0.002197957 -0.005745545 -0.002544858 0.007434181 -0.001368296 0.002816200 0.035767111 0.007817281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.826666608720 -462.826684174389 -0.000017565669 -462.826683949270 0.000000225119 -462.826684245670 -0.000000296400 -462.826684269428 -0.000000023758 -462.826684271510 -0.000000002082 -462.826684271795 -0.000000000285 -462.826684271802 -0.000000000008 -462.826684271800 0.000000000002 -462.826684272 9 4.604429952725e+02 -2.296910087885e+03 7.633612767571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.755855 -9.989083 -9.924667 -9.921582 -9.920151 -9.917593 -9.910537 -9.909416 -9.906503 -9.898959 -9.898226 -0.951310 -0.800751 -0.715771 -0.708450 -0.671017 -0.638328 -0.590186 -0.545989 -0.533460 -0.491127 -0.446723 -0.445059 -0.421084 -0.413294 -0.403533 -0.371759 -0.365887 -0.363965 -0.359694 -0.353099 -0.344763 -0.330279 -0.314614 -0.287771 -0.284272 -0.278211 -0.276792 -0.208525 -0.192768 -0.079377 -0.056860 0.033054 0.078681 0.088300 0.100092 0.107944 0.113853 0.120953 0.124773 0.133261 0.137236 0.140058 0.145418 0.162118 0.170979 0.181031 0.191000 0.203452 0.210275 0.215018 0.231199 0.240214 0.246443 0.256142 0.267038 0.275372 0.279976 0.285415 0.303510 0.310125 0.325054 0.356480 0.362760 0.380290 0.397644 0.399813 0.412434 0.418082 0.428382 0.436168 0.445708 0.457951 0.460024 0.478802 0.495593 0.507286 0.523592 0.532808 0.563985 0.575321 0.588196 0.608698 0.628559 0.647694 0.718099 0.725229 0.738755 0.814477 0.855861 0.868067 0.892184 0.906014 0.943237 0.962639 0.978378 1.008008 1.029299 1.054015 1.092627 1.107978 1.130401 1.144078 1.163580 1.174157 1.214771 1.247970 1.282656 1.292868 1.303703 1.371702 1.613011 1.702694 22.328698 22.497879 22.561066 22.591471 22.607521 22.634774 22.651317 22.689051 22.714741 22.738263 41.548425 29.116866 15.956286 15.955116 15.954886 15.957441 15.955406 15.958290 15.955335 15.958153 15.954993 15.955104 2.644045 1.370624 1.497596 1.502407 1.499359 1.586913 1.425751 1.395344 1.378128 1.383138 1.177221 1.061694 1.270447 1.305542 1.171983 1.172845 1.511097 1.352004 1.362622 1.372526 1.267687 1.466280 1.327204 1.418493 1.399169 1.418895 1.339385 1.437204 2.028019 1.486293 1.869749 1.601093 1.135423 1.105415 1.184869 1.203125 1.106179 1.132015 1.228350 1.386474 1.298572 1.161583 1.101820 1.381705 1.190769 1.416200 0.983789 1.355640 1.477703 1.632260 1.240860 1.412230 1.242337 1.363670 1.342264 1.310042 1.321949 1.298312 1.385442 1.166007 1.721284 2.007219 2.066526 2.480991 2.049294 2.141827 2.353253 2.091806 1.974277 2.126806 2.055717 1.902726 2.156916 2.196196 1.819420 1.514152 2.920994 2.114413 1.913771 2.135950 2.247663 1.910009 2.094962 2.011707 2.413394 2.263166 2.363458 2.388218 2.469290 2.819386 3.081457 2.715744 3.026997 3.070107 3.117213 3.020640 2.939522 2.967845 2.741421 2.718393 2.948887 2.901965 2.696106 2.705235 2.783752 2.676523 2.580685 2.859375 2.791264 2.885675 3.247069 5.074679 57.413115 57.406155 57.411441 57.393864 57.397311 57.391174 57.389022 57.408649 57.376743 57.407650 105.843083 4.604429952725D+02 PT994.600S 2017-07-21T22:31:24.000+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 C C C C C C C C C C H H H H H H H H H H H H -0.169658 -0.315068 -0.455312 -0.481338 -0.465948 -0.547145 0.479039 0.487018 0.130537 -0.793421 -0.781822 0.233397 0.274546 0.241119 0.228310 0.238014 0.246385 0.253221 0.268080 0.238137 0.225735 0.240025 0.226150 0.00000 -9.91759 -9.91054 -9.90942 -9.90650 -9.89896 -9.89823 -0.95131 -0.80075 -0.71577 -0.70845 -0.67102 -0.63833 -0.59019 -0.54599 -0.53346 -0.49113 -0.44672 -0.44506 -0.42108 -0.41329 -0.40353 -0.37176 -0.36589 -0.36396 -0.35969 -0.35310 -0.34476 -0.33028 -0.31461 -0.28777 -0.28427 -0.27821 -0.27679 -0.20853 -0.19277 -0.07938 -0.05686 0.03305 0.07868 0.08830 0.10009 0.10794 0.11385 0.12095 0.12477 0.13326 0.13724 0.14006 0.14542 0.16212 0.17098 0.18103 0.19100 0.20345 0.21027 0.21502 0.23120 0.24021 0.24644 0.25614 0.26704 0.27537 0.27998 0.28542 0.30351 0.31013 0.32505 0.35648 0.36276 0.38029 0.39764 0.39981 0.41243 0.41808 0.42838 0.43617 0.44571 0.45795 0.46002 0.47880 0.49559 0.50729 0.52359 0.53281 0.56399 0.57532 0.58820 0.60870 0.62856 0.64769 0.71810 0.72523 0.73875 0.81448 0.85586 0.86807 0.89218 0.90601 0.94324 0.96264 0.97838 1.00801 1.02930 1.05401 1.09263 1.10798 1.13040 1.14408 1.16358 1.17416 1.21477 1.24797 1.28266 1.29287 1.30370 1.37170 1.61301 1.70269 22.32870 22.49788 22.56107 22.59147 22.60752 22.63477 22.65132 22.68905 22.71474 22.73826 41.54842 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 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 -18.75586 -9.98908 -9.92467 -9.92158 -9.92015 -9.91759 -9.91054 -9.90942 -9.90650 -9.89896 -9.89823 -0.95131 -0.80075 -0.71577 -0.70845 -0.67102 -0.63833 -0.59019 -0.54599 -0.53346 -0.49113 -0.44672 -0.44506 -0.42108 -0.41329 -0.40353 -0.37176 -0.36589 -0.36396 -0.35969 -0.35310 -0.34476 -0.33028 -0.31461 -0.28777 -0.28427 -0.27821 -0.27679 -0.20853 -0.19277 -0.07938 -0.05686 0.03305 0.07868 0.08830 0.10009 0.10794 0.11385 0.12095 0.12477 0.13326 0.13724 0.14006 0.14542 0.16212 0.17098 0.18103 0.19100 0.20345 0.21027 0.21502 0.23120 0.24021 0.24644 0.25614 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1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13255 0.85913 0.97921 0.85592 1.04102 1.14849 1.17580 0.25024 0.36234 0.38764 1.17431 0.81402 0.71977 0.64999 0.86706 0.89344 0.86438 0.11719 0.13900 0.07527 1.17428 0.81395 0.72152 0.68961 0.87598 0.90624 0.86262 0.08924 0.21817 0.10111 1.17431 0.81424 0.72315 0.63025 0.91655 0.87802 0.85544 0.21729 0.15872 0.08939 1.17432 0.81424 0.72314 0.63505 0.92772 0.83975 0.87870 0.22954 0.06387 0.16751 1.17427 0.81414 0.72695 0.63899 0.88462 0.88770 0.90892 0.13601 0.16893 0.20155 1.17445 0.81388 0.76008 0.35206 0.91896 0.86928 0.78001 -0.11799 -0.16141 0.13936 1.17445 0.81389 0.75982 0.35778 0.86519 0.91765 0.78531 -0.13829 -0.12851 0.12134 1.17472 0.81380 0.79593 0.35135 0.80757 0.80448 0.81330 0.07152 0.11815 0.09780 1.17438 0.81418 0.74520 0.65955 0.92003 0.92106 0.78620 0.15751 0.31698 0.27755 1.17438 0.81417 0.74651 0.66135 0.91429 0.92260 0.78817 0.26313 0.18071 0.29587 0.51673 0.25528 0.51295 0.22320 0.51530 0.25143 0.51539 0.26118 0.51497 0.24982 0.51404 0.24096 0.50700 0.24647 0.50575 0.22802 0.51365 0.25341 0.51352 0.26635 0.51315 0.24929 0.51326 0.26638 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 C C C C C C C C C C H H H H H H H H H H H H -0.192343 -0.314429 -0.452728 -0.457362 -0.453848 -0.542100 0.471328 0.471386 0.151386 -0.772640 -0.761166 0.227995 0.263846 0.233272 0.223424 0.235212 0.245007 0.246534 0.266223 0.232945 0.220137 0.237560 0.220361 0.00000 9.69121684e-01 7.68456427e-01 -4.46803623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4633 1.9532 -1.1357 3.3425 -73.6315 -62.3524 -65.4505 -5.3058 4.9131 3.1040 -6.4867 4.7924 1.6943 -5.3058 4.9131 3.1040 33.3245 -8.2729 4.6651 3.8501 8.7540 -4.0899 -3.9346 1.5171 -0.1592 -3.8351 -988.1578 -622.6930 -425.1721 -40.3531 37.7152 4.2953 10.0516 -17.5976 -6.3586 -255.9125 -238.2845 -180.6588 8.4821 3.5272 8.0074 0 -462.8266843 5.698E-9 2.507E-5 -4.8226808,3.5630231,1.2596577,-3.944698,3.6527765,2.307776 C01 [X(C10H12O1)] 0.9691217 0.7684564 -0.4468036 @ -0.000008528 -0.000004835 0.000003199 -0.000049091 -0.000029913 0.000087601 -0.000061645 0.000016104 -0.000003615 0.000001553 0.000009104 -0.000054262 0.000013355 -0.000008558 -0.000004513 0.000069159 -0.000043818 -0.000085538 0.000009300 0.000034914 0.000013659 0.000018262 -0.000014752 -0.000000992 0.000063928 0.000008615 0.000023118 0.000003527 0.000000139 -0.000011185 -0.000005749 -0.000014254 0.000014642 0.000000918 0.000005447 -0.000015593 0.000003497 0.000009882 -0.000003698 -0.000006180 -0.000005576 0.000008721 0.000007618 -0.000007581 0.000003876 0.000006304 -0.000008994 -0.000002046 -0.000005012 -0.000004931 0.000001238 -0.000011791 0.000017542 0.000009443 -0.000034600 0.000021085 0.000006981 -0.000004861 -0.000002912 0.000001129 -0.000006552 0.000007208 -0.000007831 0.000002764 0.000008930 0.000005480 -0.000006175 0.000007154 0.000010188 136.1064 AuxInfo=1/0/N:10,11,4,5,6,7,8,2,3,9,1/CRV:1.3,2.3,6.3,7.3,10.3,11.1/rA:23O1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s7;s1s3s6;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000144967 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,4,5,6,7,8,2,3,9,1/CRV:1.3,2.3,6.3,7.3,10.3,11.1/rA:23O1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s7;s1s3s6;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26934.inp" -scrdir="/scratch/" chk=000144967-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 000144967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 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 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 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 (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| 0.000307 0.000071 0.042030 0.011435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.603135e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 610.2790829445 134 312 134 40 40 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 0 136.1064 AuxInfo=1/0/N:10,11,4,5,6,7,8,2,3,9,1/CRV:1.3,2.3,6.3,7.3,10.3,11.1/rA:23O1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s7;s1s3s6;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.719915 0.000000 2.468787 2.626542 0.000000 4.053513 1.560560 2.569205 0.000000 3.459611 2.553892 1.568651 1.566675 0.000000 2.465830 1.554890 2.546362 2.521987 2.976996 0.000000 4.131473 1.530482 2.507666 2.508095 2.918772 2.510082 0.000000 3.518092 2.499965 1.531185 2.966387 2.519816 2.903685 1.495974 0.000000 1.256113 2.518714 1.535808 2.915405 2.490171 1.534113 2.933938 2.482715 0.000000 5.384851 2.538367 3.815908 3.558870 4.159712 3.618854 1.361151 2.545942 4.232175 0.000000 4.332918 3.811777 2.529291 4.260903 3.621448 4.146287 2.550371 1.361644 3.542663 3.103833 0.000000 4.607670 1.104438 3.730812 2.204578 3.522058 2.198694 2.178247 3.457135 3.485390 2.654759 4.686279 0.000000 2.612556 3.728458 1.102188 3.538751 2.221027 3.495588 3.473716 2.196727 2.172356 4.701550 2.666322 4.832648 0.000000 5.110705 2.193578 3.338655 1.104180 2.212752 3.487859 2.784777 3.408381 3.937991 3.504454 4.560437 2.514517 4.246801 0.000000 4.224060 2.187476 3.299398 1.106345 2.214637 2.739884 3.467608 3.952891 3.271140 4.485229 5.277269 2.537517 4.196284 1.779683 0.000000 3.404096 3.331296 2.198090 2.218668 1.104951 3.407488 3.940414 3.479010 2.753413 5.217171 4.520729 4.236758 2.524441 2.928897 2.356940 0.000000 4.389090 3.280139 2.179818 2.215891 1.104543 3.966582 3.276231 2.751775 3.447192 4.328865 3.566302 4.177828 2.542339 2.352406 2.971439 1.779330 0.000000 2.752431 2.216780 3.313252 2.799828 3.406647 1.106994 3.490189 3.928758 2.161787 4.546567 5.202362 2.555965 4.187791 3.796960 2.556859 3.543991 4.473300 0.000000 2.811509 2.215191 3.255584 3.506736 3.971624 1.107050 2.779180 3.265520 2.160072 3.614359 4.314256 2.569226 4.119081 4.366124 3.772413 4.463025 4.894639 1.777895 0.000000 6.020755 2.775858 4.642820 3.851156 4.784529 3.936900 2.143667 3.534233 4.863002 1.095615 4.195598 2.429884 5.612958 3.682473 4.614534 5.791046 5.016735 4.697133 3.867042 0.000000 5.986728 3.549453 4.310019 4.454387 4.809611 4.516538 2.157330 2.841771 4.902817 1.095944 2.890618 3.749835 5.023277 4.332648 5.451246 5.897329 4.804322 5.513530 4.432661 1.862867 0.000000 4.377283 4.634571 2.761287 4.894425 3.938523 4.763082 3.537534 2.144838 3.834682 4.195426 1.095102 5.596384 2.435632 5.261868 5.851718 4.660757 3.809409 5.759831 4.978406 5.285316 3.954939 0.000000 5.264068 4.309095 3.541866 4.924386 4.516527 4.802525 2.845206 2.155385 4.442305 2.889226 1.095900 5.007017 3.761450 5.066866 5.980908 5.490224 4.386966 5.894250 4.808761 3.953031 2.308107 1.863588 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:10,11,4,5,6,7,8,2,3,9,1/CRV:1.3,2.3,6.3,7.3,10.3,11.1/rA:23O1CCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s3s7;s1s3s6;s7;s8;s2;s3;s4;s4;s5;s5;s6;s6;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5349588 1.1122810 0.9485549 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= 4095 NPrTT= 20770 LenC2= 3998 LenP2D= 14615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.92D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -462.604443244469 -462.615923159964 -0.011479915495 -462.750174950803 -0.134251790839 -462.789095534432 -0.038920583630 -462.825263530577 -0.036167996145 -462.826407467143 -0.001143936567 -462.826613837590 -0.000206370447 -462.826638306857 -0.000024469267 -462.826638563897 -0.000000257040 -462.826672645667 -0.000034081770 -462.826672734469 -0.000000088802 -462.826672737468 -0.000000002999 -462.826672853226 -0.000000115758 -462.826672858975 -0.000000005749 -462.826672859708 -0.000000000733 -462.826672859728 -0.000000000020 -462.826672859745 -0.000000000016 -462.826672860 17 4.604430084810e+02 -2.296910032083e+03 7.633612677978e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147464. 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= 9045 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= 5.22D-15 1.39D-09 XBig12= 2.03D+02 6.97D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 4.33D+01 1.17D+00. 69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 1.39D-01 4.12D-02. 69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 4.91D-05 6.62D-04. 39 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 5.01D-09 8.31D-06. 3 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 6.00D-13 5.97D-08. 1 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 3.96D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.435 -0.235 111.883 -5.146 6.500 82.403 216.738 -11.215 209.794 -8.612 16.622 133.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT871S 2017-07-21T22:35:28.000+02:00 -18.75586 -9.98908 -9.92466 -9.92159 -9.92015 -9.91759 -9.91054 -9.90942 -9.90651 -9.89895 -9.89823 -0.95131 -0.80075 -0.71577 -0.70845 -0.67101 -0.63833 -0.59019 -0.54599 -0.53346 -0.49112 -0.44672 -0.44506 -0.42109 -0.41329 -0.40353 -0.37176 -0.36588 -0.36396 -0.35970 -0.35310 -0.34476 -0.33028 -0.31462 -0.28777 -0.28427 -0.27821 -0.27679 -0.20852 -0.19277 -0.07938 -0.05686 0.03306 0.07868 0.08829 0.10010 0.10794 0.11385 0.12095 0.12477 0.13326 0.13724 0.14005 0.14541 0.16213 0.17099 0.18103 0.19100 0.20345 0.21027 0.21502 0.23120 0.24022 0.24644 0.25613 0.26705 0.27537 0.27997 0.28542 0.30351 0.31012 0.32506 0.35648 0.36275 0.38029 0.39765 0.39982 0.41244 0.41808 0.42837 0.43618 0.44570 0.45794 0.46000 0.47881 0.49560 0.50732 0.52360 0.53280 0.56398 0.57534 0.58821 0.60867 0.62855 0.64768 0.71810 0.72525 0.73876 0.81446 0.85587 0.86806 0.89218 0.90601 0.94322 0.96265 0.97838 1.00798 1.02930 1.05401 1.09263 1.10797 1.13041 1.14408 1.16359 1.17416 1.21478 1.24797 1.28265 1.29287 1.30370 1.37171 1.61301 1.70270 22.32870 22.49788 22.56107 22.59147 22.60752 22.63477 22.65132 22.68905 22.71474 22.73826 41.54842 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 C C C C C C C C C C H H H H H H H H H H H H -0.192354 -0.314306 -0.452998 -0.457512 -0.453678 -0.542185 0.471353 0.471447 0.151508 -0.772676 -0.761170 0.227991 0.263891 0.233301 0.223458 0.235183 0.244980 0.246558 0.266228 0.232949 0.220141 0.237539 0.220350 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.192354 -0.086314 -0.189107 -0.000752 0.026485 -0.029398 0.471353 0.471447 0.151508 -0.319587 -0.303281 0.00000 9.25964572e-01 -7.73821682e-01 5.22454021e-01 1.18435078e+02 -2.35263301e-01 1.11882677e+02 -5.14633263e+00 6.49990231e+00 8.24033365e+01 -12.3684 -0.0004 -0.0002 0.0003 5.1260 18.2551 50.4814 88.9651 171.1253 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 50.2132 88.9547 171.1064 190.2332 303.5176 330.3511 359.6674 416.4909 444.5329 465.3665 483.2435 554.5538 579.9393 656.0869 707.5944 719.9651 735.5828 753.7272 810.5458 835.2985 850.4856 884.1688 921.6779 935.8995 942.7045 945.1632 966.7042 1013.4591 1054.8663 1063.8342 1096.4837 1138.2821 1172.1618 1186.1789 1220.5107 1229.6749 1248.5364 1266.2091 1276.8858 1293.7590 1315.0444 1321.6592 1338.1942 1420.5711 1424.1306 1448.6542 1467.9093 1484.8602 1634.8390 1645.0914 1658.6961 2992.6205 2992.8819 3009.8613 3041.3166 3049.6183 3051.3809 3073.2977 3075.0650 3093.4109 3097.2642 3193.4021 3199.3014 3.4311 5.2894 2.3633 2.1801 2.2405 2.5203 3.2808 5.3018 4.2302 2.9372 3.2775 4.2316 2.6854 1.5072 1.4009 3.9830 2.0538 2.3384 1.7530 1.8737 2.4083 2.5236 1.9941 1.5239 1.4887 2.3202 1.6489 2.0941 1.6915 2.5451 1.6101 1.1925 1.5861 2.0341 1.3819 1.9372 1.4409 1.5029 1.5049 2.0657 1.4008 1.4817 1.6183 1.1274 1.1591 1.2204 1.0760 1.0885 5.4758 8.2097 6.1588 1.0607 1.0602 1.0620 1.0882 1.1012 1.1014 1.0881 1.1040 1.0624 1.0611 1.1140 1.1140 0.0051 0.0247 0.0408 0.0465 0.1216 0.1621 0.2501 0.5419 0.4925 0.3748 0.4509 0.7667 0.5321 0.3822 0.4133 1.2164 0.6548 0.7827 0.6786 0.7703 1.0264 1.1623 0.9981 0.7864 0.7795 1.2212 0.9079 1.2673 1.1089 1.6971 1.1405 0.9104 1.2840 1.6862 1.2129 1.7258 1.3234 1.4197 1.4456 2.0372 1.4273 1.5249 1.7075 1.3405 1.3850 1.5089 1.3661 1.4141 8.6227 13.0905 9.9834 5.5968 5.5953 5.6685 5.9304 6.0340 6.0419 6.0554 6.1510 5.9901 5.9974 6.6934 6.7178 1.0125 3.3485 1.5999 1.9664 1.7631 0.6608 2.1603 3.7911 3.0580 12.2512 2.5881 3.1261 0.4869 0.1898 3.7020 2.0626 1.0865 0.3652 8.4084 6.0784 3.3865 3.7050 7.1028 0.2990 111.2208 30.9791 2.1908 5.4374 0.6179 1.6430 52.4780 9.8511 5.5983 8.0804 5.2873 17.5684 0.7286 3.0241 2.3425 4.5783 0.4151 4.6274 5.0570 8.6722 24.3600 14.7900 7.4707 7.8250 63.4868 114.8100 53.6142 15.1368 22.4845 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