Gaussian 09 GINC-KIMIK2019 CBGUSER 000254718 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.09329999999994 0 1 AuxInfo=1/0/N:12,13,14,11,8,6,7,10,9,5,4,3,1,2/E:(1,2)/rA:30OOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s1s2;s3s4s7;s3s8;s9;s9;s4;s6;s7;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24332.inp" -scrdir="/scratch/" chk=000254718.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254718 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 6 9 7 9 10 11 10 14 8 27 7 8 15 10 16 11 17 12 13 18 19 20 21 22 23 24 25 26 28 29 30 1.4387 1.4557 1.4296 1.4577 1.4257 1.4472 1.4241 1.4457 1.4355 0.9839 1.5458 1.5426 1.1112 1.5484 1.1143 1.5369 1.1153 1.5121 1.5152 1.1079 1.1072 1.1041 1.0954 1.1057 1.0957 1.098 1.0959 1.0991 1.0951 1.0937 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 7 10 10 8 1 1 1 7 7 8 2 2 2 6 6 10 5 5 5 6 6 11 1 1 1 2 2 12 3 3 3 4 4 7 3 3 3 8 8 19 9 9 9 21 21 22 9 9 9 24 24 25 4 4 4 28 28 29 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 11 14 27 7 8 15 8 15 15 6 10 16 10 16 16 6 11 17 11 17 17 2 12 13 12 13 13 4 7 18 7 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 110.9382 110.6961 117.1805 114.2994 109.5847 105.1076 108.7498 104.9401 112.4691 113.6967 111.2851 105.726 111.6739 104.6887 112.9593 112.713 108.7745 109.5165 103.3812 109.4886 111.8488 110.1999 112.1713 104.8304 109.8841 107.7793 110.5557 107.0477 116.1004 108.946 109.147 103.1791 108.5051 112.4637 114.3624 113.8126 103.9135 105.7218 111.6466 111.4005 109.9366 111.8412 110.6331 111.3047 106.6578 108.5392 107.6608 110.8035 111.6807 110.8925 108.5181 107.3085 107.4663 110.2578 109.7126 102.7455 111.5393 111.1735 111.0724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 9 9 9 6 6 6 9 9 9 7 7 7 11 11 11 10 10 10 14 14 14 10 10 10 27 27 27 1 1 1 8 8 8 15 15 15 1 1 1 7 7 7 15 15 15 2 2 2 6 6 6 16 16 16 5 5 5 6 6 6 17 17 17 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 9 9 9 7 7 7 9 9 9 10 10 10 11 11 11 10 10 10 14 14 14 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 8 15 2 12 13 6 10 16 1 12 13 4 7 18 8 19 20 3 7 18 28 29 30 6 11 17 2 10 16 2 10 16 2 10 16 5 11 17 5 11 17 5 11 17 3 4 18 3 4 18 3 4 18 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8.626 -112.0173 128.8168 -15.4967 103.32 -129.2868 -11.605 111.6236 -130.8467 16.7195 -101.6433 131.0239 -58.9144 59.4061 -178.6035 -13.3094 -134.9586 109.2768 -69.6781 171.5987 44.074 53.4359 -69.7904 172.0049 62.4781 -178.1696 -58.4556 1.8024 -120.6081 115.5955 119.9632 -2.4474 -126.2438 -112.4096 125.1798 1.3834 -83.0676 162.9375 37.434 160.9407 46.9458 -78.5577 32.0472 -81.9477 152.5488 -168.5036 -49.9073 76.5254 -49.4837 69.1125 -164.4548 76.4541 -164.9496 -38.517 -158.7703 -41.5174 81.819 -41.0368 76.2161 -160.4475 83.3737 -159.3735 -36.0371 165.0417 -76.2136 43.4425 -79.724 39.0207 158.6768 42.4416 161.1863 -79.1576 160.5286 -78.3626 41.4708 48.2272 169.336 -70.8306 -75.7722 45.3366 165.17 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6481 LenP2D= 22135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.16D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00491 0.00548 0.00609 0.01053 0.01204 0.01332 0.01417 0.01714 0.02509 0.03536 0.04168 0.04631 0.04928 0.04964 0.05240 0.05371 0.05761 0.05792 0.05846 0.05919 0.05961 0.06017 0.06501 0.07060 0.07189 0.08315 0.08860 0.09188 0.09670 0.10054 0.10080 0.10564 0.11551 0.11828 0.13895 0.14445 0.15696 0.15811 0.15950 0.16000 0.16000 0.16002 0.16019 0.16036 0.16121 0.16480 0.16786 0.18377 0.20561 0.21663 0.22065 0.24351 0.24865 0.26355 0.28007 0.28029 0.30835 0.31301 0.32111 0.32222 0.32558 0.32830 0.32923 0.33216 0.33371 0.33812 0.33920 0.34081 0.34142 0.34163 0.34187 0.34273 0.34309 0.34424 0.35952 0.36881 0.38622 0.38923 0.39468 0.40166 0.41820 0.42037 0.50661 RFO step: Lambda=-4.91881651D-07. 1 2 3 0.00181674 0.00000245 0.00000000 0.00000242 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.78964 2.82129 2.77044 2.81477 2.77520 2.82197 2.73282 2.78322 2.77484 1.87381 2.94716 2.90679 2.08898 2.92875 2.08698 2.91213 2.08918 2.89892 2.88778 2.09200 2.08629 2.08591 2.08678 2.08023 2.08636 2.08494 2.08534 2.08181 2.08972 2.09422 2.07971 1.91035 1.91488 2.00613 1.97265 1.87887 1.84431 1.94048 1.86093 1.97547 1.94912 1.89047 1.85354 2.01021 1.86603 1.96104 1.92309 1.84779 1.93443 1.84020 1.93274 1.92922 1.89497 1.93240 1.83395 1.93108 1.88367 1.93662 1.88130 1.98963 1.96491 1.88955 1.80332 1.92953 1.93050 1.94261 1.98611 1.85112 1.88699 1.90677 1.92630 1.90385 1.91481 1.92527 1.91527 1.88849 1.89836 1.92124 1.91957 1.92223 1.91684 1.89871 1.90283 1.90338 1.93706 1.92871 1.84853 1.91202 1.92227 1.91445 0.21543 -1.93445 2.29158 -0.33937 1.75201 -2.34331 -0.20703 1.97551 -2.26024 0.33639 -1.75130 2.34198 -1.06274 1.07571 3.13728 -0.25619 -2.35279 1.89043 -1.24271 2.92469 0.76487 1.01729 -1.10756 3.10338 1.05596 -3.13921 -1.04829 -0.00559 -2.21804 2.00929 2.12193 -0.09053 -2.14638 -2.02226 2.04848 -0.00738 -1.28718 2.96217 0.83934 2.92328 0.88946 -1.23338 0.75200 -1.28182 2.87853 -2.99653 -0.83666 1.31616 -0.87102 1.28885 -2.84152 1.22896 -2.89436 -0.74154 -2.82288 -0.75795 1.33534 -0.73142 1.33351 -2.85639 1.36916 -2.84909 -0.75580 3.08419 -1.12022 0.99943 -1.17039 0.90839 3.02804 0.95745 3.03622 -1.12731 3.05043 -1.14029 0.95624 1.07798 -3.11273 -1.01621 -1.08007 1.01240 3.10893 -0.00013 -0.00006 -0.00001 -0.00005 -0.00016 -0.00023 -0.00005 -0.00015 0.00005 0.00001 -0.00007 -0.00004 0.00002 0.00003 -0.00001 0.00006 -0.00002 0.00004 0.00004 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00007 0.00004 -0.00004 -0.00007 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00001 0.00004 0.00001 -0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00006 0.00000 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00017 -0.00030 0.00010 -0.00016 -0.00052 -0.00058 -0.00016 -0.00022 0.00014 -0.00005 0.00001 0.00018 0.00015 0.00026 -0.00011 0.00025 0.00000 -0.00016 0.00039 0.00003 -0.00004 0.00005 0.00007 0.00016 -0.00001 0.00001 0.00008 0.00012 0.00012 0.00012 0.00007 0.00001 -0.00008 -0.00028 0.00009 0.00016 0.00003 0.00002 0.00037 0.00006 -0.00001 -0.00043 0.00000 -0.00017 0.00012 -0.00033 0.00006 0.00034 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2.73262 2.78269 2.77503 1.87380 2.94710 2.90685 2.08908 2.92902 2.08691 2.91251 2.08910 2.89895 2.88809 2.09206 2.08636 2.08596 2.08672 2.08031 2.08644 2.08490 2.08539 2.08183 2.08982 2.09434 2.07971 1.91013 1.91466 2.00621 1.97271 1.87867 1.84430 1.94073 1.86123 1.97553 1.94896 1.89006 1.85363 2.00984 1.86621 1.96080 1.92314 1.84811 1.93445 1.83985 1.93264 1.92881 1.89532 1.93287 1.83432 1.93118 1.88354 1.93646 1.88155 1.98927 1.96507 1.88980 1.80382 1.92872 1.93066 1.94244 1.98629 1.85180 1.88735 1.90601 1.92603 1.90370 1.91500 1.92526 1.91508 1.88882 1.89829 1.92101 1.91961 1.92172 1.91687 1.89891 1.90306 1.90339 1.93733 1.92887 1.84856 1.91171 1.92217 1.91443 0.21744 -1.93266 2.29354 -0.34020 1.75125 -2.34455 -0.20487 1.97717 -2.25827 0.33549 -1.75245 2.34123 -1.06153 1.07617 3.13790 -0.25716 -2.35339 1.88948 -1.24078 2.92676 0.76762 1.01763 -1.10710 3.10377 1.05636 -3.13950 -1.04828 -0.00810 -2.21998 2.00706 2.11975 -0.09212 -2.14827 -2.02504 2.04627 -0.00987 -1.28702 2.96301 0.83963 2.92325 0.89009 -1.23329 0.75243 -1.28073 2.87908 -2.99515 -0.83544 1.31689 -0.87001 1.28970 -2.84115 1.23010 -2.89337 -0.74104 -2.82193 -0.75656 1.33590 -0.73087 1.33450 -2.85623 1.37019 -2.84763 -0.75516 3.08035 -1.12355 0.99568 -1.17381 0.90547 3.02470 0.95397 3.03326 -1.13070 3.05109 -1.13966 0.95658 1.07816 -3.11259 -1.01635 -1.07962 1.01281 3.10905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000035 0.009556 0.001817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.014831e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 6 9 7 9 10 11 10 14 8 27 7 8 15 10 16 11 17 12 13 18 19 20 21 22 23 24 25 26 28 29 30 1.4762 1.493 1.4661 1.4895 1.4686 1.4933 1.4461 1.4728 1.4684 0.9916 1.5596 1.5382 1.1054 1.5498 1.1044 1.541 1.1055 1.534 1.5281 1.107 1.104 1.1038 1.1043 1.1008 1.1041 1.1033 1.1035 1.1016 1.1058 1.1082 1.1005 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 6 7 10 10 8 1 1 1 7 7 8 2 2 2 6 6 10 5 5 5 6 6 11 1 1 1 2 2 12 3 3 3 4 4 7 3 3 3 8 8 19 9 9 9 21 21 22 9 9 9 24 24 25 4 4 4 28 28 29 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 11 14 27 7 8 15 8 15 15 6 10 16 10 16 16 6 11 17 11 17 17 2 12 13 12 13 13 4 7 18 7 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 109.4547 109.7148 114.943 113.0246 107.6513 105.6711 111.1814 106.6234 113.1861 111.6763 108.3157 106.2001 115.1768 106.9156 112.3593 110.185 105.8703 110.8346 105.4358 110.7378 110.536 108.5738 110.7186 105.0777 110.6428 107.9266 110.9603 107.7904 113.9974 112.5812 108.2634 103.3227 110.5537 110.6095 111.3035 113.7957 106.0616 108.1168 109.2498 110.3691 109.0824 109.7106 110.31 109.7367 108.2025 108.7681 110.0792 109.983 110.1354 109.8266 108.788 109.0244 109.0556 110.9856 110.5071 105.9131 109.5507 110.1382 109.69 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 9 9 9 6 6 6 9 9 9 7 7 7 11 11 11 10 10 10 14 14 14 10 10 10 27 27 27 1 1 1 8 8 8 15 15 15 1 1 1 7 7 7 15 15 15 2 2 2 6 6 6 16 16 16 5 5 5 6 6 6 17 17 17 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 9 9 9 7 7 7 9 9 9 10 10 10 11 11 11 10 10 10 14 14 14 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 8 15 2 12 13 6 10 16 1 12 13 4 7 18 8 19 20 3 7 18 28 29 30 6 11 17 2 10 16 2 10 16 2 10 16 5 11 17 5 11 17 5 11 17 3 4 18 3 4 18 3 4 18 3 19 20 3 19 20 3 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 12.3433 -110.8357 131.2977 -19.4446 100.3825 -134.2621 -11.8618 113.1885 -129.5024 19.2738 -100.3421 134.1858 -60.8903 61.6334 179.7528 -14.6783 -134.8049 108.3134 -71.2019 167.5723 43.8241 58.2861 -63.4582 177.8107 60.502 -179.8636 -60.0626 -0.3203 -127.0845 115.1237 121.5774 -5.1868 -122.9786 -115.8667 117.3691 -0.4228 -73.7502 169.72 48.0906 167.4919 50.9621 -70.6673 43.0867 -73.4431 164.9275 -171.6885 -47.9371 75.4102 -49.9058 73.8456 -162.8071 70.4143 -165.8344 -42.487 -161.7392 -43.4273 76.5093 -41.9074 76.4045 -163.6589 78.4471 -163.241 -43.3043 176.711 -64.184 57.2632 -67.0583 52.0467 173.4939 54.8577 173.9627 -64.59 174.7765 -65.3336 54.7886 61.7636 -178.3465 -58.2243 -61.8837 58.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:12,13,14,11,8,6,7,10,9,5,4,3,1,2/E:(1,2)/rA:30OOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s1s2;s3s4s7;s3s8;s9;s9;s4;s6;s7;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308699 0.000000 4.120581 3.682076 0.000000 3.548588 2.769524 2.319285 0.000000 3.068409 4.696703 3.629032 4.222387 0.000000 1.438690 2.373011 2.864989 3.042430 2.433094 0.000000 2.370364 1.429592 2.424515 2.413525 3.788459 1.545810 0.000000 2.424107 3.499989 2.500543 2.814432 1.435499 1.542627 2.567479 0.000000 1.455671 1.457692 4.460801 3.281520 4.351724 2.384454 2.375194 3.390723 0.000000 3.514666 2.464996 1.425728 1.424070 4.122297 2.579588 1.548371 2.740040 3.421890 0.000000 3.774660 4.179223 1.447210 2.859936 2.333251 2.550809 2.934687 1.536947 4.522581 2.451969 0.000000 2.429564 2.441155 4.815204 3.006544 4.733099 3.298281 3.282785 3.718315 1.512118 3.751608 4.824380 0.000000 2.400354 2.390739 5.803519 4.737385 5.467001 3.501319 3.496327 4.713920 1.515174 4.743097 5.888432 2.568695 0.000000 4.965593 4.089393 2.912068 1.445696 5.230764 4.419397 3.744607 3.919912 4.644745 2.410892 3.569656 4.110786 6.068399 0.000000 2.031969 3.108095 3.417587 4.080579 2.532043 1.111198 2.237177 2.204307 3.142079 3.388328 3.005586 4.260316 3.912000 5.417987 0.000000 3.121992 2.023201 2.810762 3.354615 4.421652 2.227433 1.114329 3.376960 3.147217 2.179403 3.493494 4.256355 3.925422 4.546816 2.422804 0.000000 2.529803 3.558269 2.994417 2.442164 2.091105 2.193549 2.980892 1.115271 3.220381 2.938135 2.213543 3.084249 4.637898 3.453206 3.086262 3.986113 0.000000 4.452549 2.928591 1.995095 2.112134 5.179669 3.551909 2.245029 3.827548 4.142578 1.107899 3.327234 4.476193 5.316806 2.609756 4.242668 2.460502 4.026286 0.000000 4.295410 4.816641 2.022612 3.885040 2.458578 2.958856 3.455495 2.200822 5.206460 3.206518 1.107219 5.718735 6.443537 4.584690 3.005825 3.722487 3.116811 3.942770 0.000000 4.546646 4.971082 2.044332 3.081746 2.785763 3.492908 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7.1008 -409.5498 -328.1087 -291.4281 23.8233 -32.7363 -72.8221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:12,13,14,11,8,6,7,10,9,5,4,3,1,2/E:(1,2)/rA:30OOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s1s2;s3s4s7;s3s8;s9;s9;s4;s6;s7;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367388 0.000000 4.215848 3.782006 0.000000 3.765789 2.894074 2.424678 0.000000 3.073920 4.770441 3.737194 4.347220 0.000000 1.476217 2.420200 2.865591 3.139102 2.475665 0.000000 2.419757 1.466056 2.446470 2.463141 3.864328 1.559571 0.000000 2.487210 3.562679 2.542005 2.922300 1.468382 1.538206 2.585992 0.000000 1.492964 1.489512 4.577191 3.465989 4.365793 2.424099 2.416871 3.445623 0.000000 3.608766 2.546464 1.468571 1.446147 4.195763 2.583252 1.549828 2.757844 3.519633 0.000000 3.835336 4.269440 1.493321 2.983125 2.394884 2.530599 2.963618 1.541032 4.606541 2.497277 0.000000 2.489388 2.491323 4.983077 3.213549 4.707325 3.331124 3.328958 3.769688 1.534041 3.877213 4.940179 0.000000 2.443082 2.438197 5.933430 4.924622 5.513255 3.592143 3.581704 4.799642 1.528150 4.862086 5.990811 2.568134 0.000000 5.229021 4.215534 3.029776 1.472818 5.432154 4.540606 3.790935 4.091656 4.869186 2.434474 3.752931 4.405973 6.286065 0.000000 2.082046 3.154186 3.284095 4.124308 2.584347 1.105443 2.219874 2.157961 3.211643 3.317230 2.864803 4.317742 4.066502 5.464603 0.000000 3.133441 2.076337 2.725024 3.364357 4.463564 2.200121 1.104384 3.339578 3.195454 2.134887 3.433533 4.312985 4.042609 4.527243 2.348981 0.000000 2.634464 3.548962 2.965614 2.438527 2.127917 2.161403 2.903561 1.105549 3.260961 2.842294 2.191455 3.125103 4.714527 3.555136 3.054657 3.872707 0.000000 4.511102 2.961243 2.032609 2.108062 5.258037 3.530563 2.207752 3.843492 4.207728 1.107038 3.383745 4.595974 5.396280 2.588732 4.135917 2.378438 3.935688 0.000000 4.275826 4.884688 2.088331 4.012680 2.493552 2.903713 3.488716 2.171506 5.236772 3.276723 1.104016 5.782404 6.490612 4.774246 2.805453 3.672571 3.080887 4.033889 0.000000 4.627249 5.086431 2.115077 3.223476 2.784771 3.475893 3.885788 2.185709 5.340075 3.127776 1.103817 5.396474 6.793485 3.636286 3.899180 4.446679 2.438891 3.950056 1.798352 0.000000 3.442562 2.799716 5.629560 3.627740 5.785173 4.241385 3.913429 4.763017 2.171494 4.357750 5.801955 1.104278 2.783806 4.618480 5.213881 4.810164 4.096398 4.864379 6.680483 6.237744 0.000000 2.779767 2.689170 4.267996 2.314789 4.300936 3.171643 3.120027 3.225051 2.176544 3.247361 4.223681 1.100808 3.510103 3.431483 4.258599 4.200915 2.399674 4.030746 5.177027 4.532538 1.786241 0.000000 2.716997 3.440809 5.739859 4.081385 4.732590 3.815966 4.179690 4.099860 2.171662 4.790135 5.442817 1.104055 2.859465 5.235426 4.715498 5.157410 3.413225 5.601230 6.236875 5.827446 1.795240 1.806993 0.000000 3.408567 2.695578 6.434651 5.178479 6.455124 4.418674 4.072961 5.599000 2.169076 5.201371 6.686270 2.840038 1.103305 6.410651 4.967956 4.491954 5.408716 5.560597 7.262448 7.455256 2.607081 3.805797 3.265111 0.000000 2.732787 3.406900 6.658817 5.590676 5.639482 4.117201 4.428192 5.157698 2.171172 5.674748 6.506040 2.812374 1.103512 6.953877 4.555165 4.967018 5.003217 6.318435 6.994300 7.241998 3.101075 3.838173 2.659649 1.794230 0.000000 2.640085 2.663176 5.983309 5.395323 5.612062 3.580353 3.582833 4.980463 2.165839 5.036179 6.072435 3.510038 1.101647 6.793476 3.764697 3.754601 5.133462 5.507672 6.402462 6.989968 3.800769 4.327634 3.837737 1.795358 1.795876 0.000000 2.727470 4.778456 4.492443 4.718573 0.991576 2.643178 4.141052 2.005583 4.078174 4.697516 3.264275 4.382411 5.074101 5.903780 2.793427 4.804752 2.377931 5.781969 3.435739 3.662417 5.485804 4.159233 4.208503 6.064531 5.026596 5.227890 0.000000 5.698320 4.918119 2.724818 2.135096 5.326070 4.790481 4.191926 4.102724 5.588109 2.705435 3.392136 5.241283 7.054490 1.105833 5.591888 4.818924 3.722371 2.867699 4.331220 3.062656 5.589955 4.225657 6.002673 7.286753 7.710908 7.471831 5.947845 0.000000 5.796500 4.347617 3.515514 2.130945 6.334468 5.120678 4.073706 4.929139 5.233762 2.739151 4.534009 4.867195 6.523886 1.108216 6.000885 4.641961 4.484949 2.434227 5.474970 4.543154 4.872593 4.031925 5.808227 6.490243 7.299084 6.990614 6.800344 1.808649 0.000000 5.558231 4.735951 3.960043 2.066202 5.760851 5.096319 4.522754 4.524768 5.128280 3.344127 4.411471 4.337946 6.527308 1.100533 6.101002 5.382549 3.756264 3.615229 5.488188 4.141464 4.474032 3.319300 5.035320 6.610207 7.070938 7.179986 6.122239 1.808877 1.805873 0.000000 0.9182759 0.6124923 0.4675539 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6452 LenP2D= 21938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.37D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -727.464835563005 -727.530891106591 -0.066055543586 -727.709521560656 -0.178630454064 -727.719673872020 -0.010152311364 -727.722767928349 -0.003094056330 -727.722811756478 -0.000043828128 -727.722820500927 -0.000008744449 -727.722690657506 0.000129843421 -727.722691071831 -0.000000414326 -727.722691127047 -0.000000055216 -727.722691242419 -0.000000115373 -727.722691246666 -0.000000004246 -727.722691246893 -0.000000000227 -727.722691246924 -0.000000000031 -727.722691246953 -0.000000000029 -727.722691247 15 7.251934666445e+02 -3.849676023989e+03 1.324628387223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06377150e-01 -4.50172255e-01 4.18518274e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021587838 0.009090464 0.006960386 -0.001971293 -0.023361865 -0.007563395 0.024755954 0.001361205 -0.022008657 -0.012340466 -0.009337332 0.003400548 -0.007493330 0.022732800 0.002735087 0.009006823 0.006578136 0.000844658 0.012879266 -0.004770350 -0.016618122 0.004073142 0.003232117 -0.001855962 -0.005350178 -0.006322063 0.000820535 -0.002768138 0.004778201 -0.005576821 0.002564621 0.005817715 0.003488199 0.007482312 -0.004333909 0.015659080 -0.008949638 -0.006185549 -0.002980319 -0.004363045 0.000768979 0.006896667 0.009970601 0.001862817 0.002213615 0.004110341 0.007124707 0.006262380 0.002047529 -0.002529673 -0.009138612 -0.004712473 -0.003592521 -0.000947776 -0.005716564 0.002346616 0.006168965 -0.004254335 0.005682850 0.002207475 -0.002891090 -0.006300534 -0.000962131 -0.003712011 0.000942735 -0.003900016 -0.006930568 0.001546196 0.001455854 0.002028278 -0.003876677 0.001829321 -0.003128862 0.000044424 0.004806809 0.002123180 0.002950614 -0.001823394 -0.005280162 -0.001058059 0.002142848 0.006989228 0.003340490 0.000837436 0.006987196 -0.006629211 -0.000850861 0.006431517 -0.001903321 0.005496205 0.024755954 0.007742640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.739114382647 -727.739133305756 -0.000018923109 -727.739132548932 0.000000756824 -727.739133695089 -0.000001146158 -727.739133713021 -0.000000017932 -727.739133716994 -0.000000003973 -727.739133717434 -0.000000000440 -727.739133717450 -0.000000000015 -727.739133717 8 7.244151063497e+02 -3.806884730428e+03 1.303731441646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781546 -18.776240 -18.771873 -18.770648 -18.763447 -10.006034 -10.005196 -9.966872 -9.961219 -9.956007 -9.948018 -9.946267 -9.885456 -9.879752 -0.987889 -0.972149 -0.934751 -0.917493 -0.898562 -0.743022 -0.699010 -0.679356 -0.634049 -0.626281 -0.590741 -0.576683 -0.522057 -0.511167 -0.490937 -0.454508 -0.451316 -0.440370 -0.428862 -0.425479 -0.407824 -0.391846 -0.390601 -0.376530 -0.366301 -0.358971 -0.349881 -0.346179 -0.335702 -0.334258 -0.320443 -0.314290 -0.303136 -0.288382 -0.277006 -0.266322 -0.242349 -0.229374 -0.226202 -0.209762 -0.208377 0.014230 0.034300 0.048857 0.053754 0.086164 0.091235 0.094342 0.107014 0.110030 0.118848 0.123935 0.126738 0.128740 0.134309 0.140322 0.150198 0.154696 0.168057 0.169446 0.174707 0.177058 0.181183 0.192481 0.196896 0.200345 0.207602 0.215979 0.224056 0.234038 0.244226 0.254841 0.260874 0.265113 0.285782 0.298010 0.300370 0.300885 0.321012 0.329542 0.338337 0.344391 0.347402 0.362668 0.376737 0.383317 0.390200 0.396855 0.405428 0.415362 0.432714 0.445478 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147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13242 0.85930 0.94456 0.93368 1.10069 0.98710 1.31536 0.34906 0.22525 0.45262 1.13242 0.85929 0.94654 0.92810 1.06628 1.09542 1.24258 0.27352 0.35328 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0.51343 0.23579 0.51724 0.24894 0.51204 0.25502 0.51577 0.25931 0.50799 0.27633 0.50599 0.22513 0.50786 0.28158 0.50759 0.27189 0.50785 0.27569 0.50814 0.25342 0.48392 0.16220 0.51107 0.25415 0.51210 0.27118 0.51380 0.25396 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.300036 -0.275391 -0.245945 -0.288751 -0.447091 -0.157352 -0.124312 -0.112741 0.343150 -0.045483 -0.317659 -0.691299 -0.688581 -0.499739 0.257652 0.242982 0.250782 0.233818 0.232943 0.224916 0.215679 0.268874 0.210554 0.220521 0.216460 0.238441 0.353877 0.234774 0.216721 0.232235 0.00000 2.55905323e-01 -5.56085086e-01 4.45416659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6504 -1.4134 1.1321 1.9242 -78.4787 -90.3273 -80.6183 -1.9533 2.2419 -1.8146 4.6627 -7.1858 2.5231 -1.9533 2.2419 -1.8146 1.7641 -39.2083 21.9905 -2.2128 -21.0016 28.2532 1.4628 -2.9115 10.1787 0.6206 -1617.7666 -1368.3530 -488.0482 -214.3259 -42.9360 -154.0400 -14.8947 -64.4421 4.6557 -434.9732 -344.6285 -297.8315 25.0312 -31.4267 -74.7155 0 -727.7391337 9.783E-9 7.586E-5 3.4665984,-5.3424877,1.8758892,-1.4522234,1.6667686,-1.3491444 C01 [X(C9H16O5)] 0.2559053 -0.5560851 0.4454167 @ 0.000020657 -0.000009735 -0.000028093 0.000017865 -0.000081130 0.000086335 -0.000224626 0.000010731 0.000125702 0.000070936 -0.000047312 0.000025426 0.000003329 0.000096886 -0.000019062 -0.000063129 -0.000087441 0.000076672 -0.000093280 0.000049349 -0.000015528 -0.000086275 -0.000143438 0.000064751 0.000105904 0.000195617 -0.000102817 0.000188328 0.000188970 0.000013658 0.000241273 -0.000210551 -0.000172567 0.000083830 -0.000104332 0.000043700 -0.000071330 -0.000091459 -0.000071598 -0.000164971 0.000063295 -0.000051058 0.000025109 0.000017966 -0.000025682 -0.000029861 0.000006918 0.000010202 -0.000005968 0.000028481 -0.000005317 -0.000016194 -0.000033694 -0.000005258 -0.000042382 0.000040227 0.000000702 -0.000019514 0.000015720 0.000003896 -0.000046495 0.000023127 0.000005251 0.000011262 0.000021873 -0.000008880 -0.000011163 0.000025004 0.000004683 0.000021082 0.000016103 0.000028334 0.000023935 0.000026417 0.000032531 0.000006298 0.000005056 0.000016522 0.000001882 -0.000037306 0.000006132 0.000028091 0.000006937 -0.000007366 0.000029111 -0.000002179 -0.000018948 -0.000003701 0.000009901 -0.000012323 188.09329999999994 AuxInfo=1/0/N:12,13,14,11,8,6,7,10,9,5,4,3,1,2/E:(1,2)/rA:30OOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s1s2;s3s4s7;s3s8;s9;s9;s4;s6;s7;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000254718 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.09329999999994 0 1 AuxInfo=1/0/N:12,13,14,11,8,6,7,10,9,5,4,3,1,2/E:(1,2)/rA:30OOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s1s2;s3s4s7;s3s8;s9;s9;s4;s6;s7;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24884.inp" -scrdir="/scratch/" chk=000254718-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 000254718 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000092 0.072886 0.025303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.307728e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.9990508602 172 400 172 55 55 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:12,13,14,11,8,6,7,10,9,5,4,3,1,2/E:(1,2)/rA:30OOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s1s2;s3s4s7;s3s8;s9;s9;s4;s6;s7;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367388 0.000000 4.215848 3.782005 0.000000 3.765789 2.894074 2.424678 0.000000 3.073921 4.770441 3.737195 4.347221 0.000000 1.476217 2.420200 2.865590 3.139102 2.475665 0.000000 2.419758 1.466056 2.446470 2.463141 3.864329 1.559571 0.000000 2.487211 3.562679 2.542004 2.922300 1.468383 1.538206 2.585991 0.000000 1.492964 1.489512 4.577191 3.465989 4.365794 2.424099 2.416871 3.445623 0.000000 3.608767 2.546464 1.468570 1.446148 4.195763 2.583253 1.549828 2.757844 3.519633 0.000000 3.835335 4.269439 1.493321 2.983125 2.394884 2.530598 2.963618 1.541031 4.606541 2.497277 0.000000 2.489388 2.491324 4.983077 3.213549 4.707325 3.331125 3.328958 3.769688 1.534040 3.877213 4.940178 0.000000 2.443081 2.438198 5.933430 4.924622 5.513255 3.592143 3.581704 4.799642 1.528150 4.862086 5.990811 2.568134 0.000000 5.229021 4.215534 3.029775 1.472817 5.432154 4.540606 3.790934 4.091656 4.869186 2.434474 3.752930 4.405973 6.286065 0.000000 2.082046 3.154185 3.284095 4.124308 2.584347 1.105442 2.219874 2.157961 3.211643 3.317230 2.864803 4.317742 4.066502 5.464603 0.000000 3.133441 2.076337 2.725023 3.364357 4.463564 2.200121 1.104384 3.339578 3.195454 2.134886 3.433533 4.312985 4.042609 4.527243 2.348981 0.000000 2.634465 3.548961 2.965614 2.438527 2.127918 2.161403 2.903561 1.105549 3.260961 2.842293 2.191454 3.125102 4.714527 3.555136 3.054657 3.872706 0.000000 4.511103 2.961242 2.032609 2.108062 5.258038 3.530564 2.207753 3.843492 4.207728 1.107038 3.383745 4.595974 5.396281 2.588731 4.135917 2.378438 3.935688 0.000000 4.275826 4.884687 2.088331 4.012681 2.493552 2.903713 3.488716 2.171505 5.236772 3.276724 1.104016 5.782403 6.490612 4.774245 2.805453 3.672570 3.080886 4.033890 0.000000 4.627250 5.086431 2.115078 3.223477 2.784772 3.475894 3.885788 2.185710 5.340075 3.127776 1.103818 5.396474 6.793486 3.636286 3.899180 4.446679 2.438891 3.950056 1.798352 0.000000 3.442561 2.799717 5.629560 3.627740 5.785173 4.241385 3.913429 4.763017 2.171493 4.357750 5.801954 1.104278 2.783806 4.618481 5.213881 4.810164 4.096398 4.864379 6.680483 6.237744 0.000000 2.779767 2.689170 4.267996 2.314789 4.300937 3.171644 3.120027 3.225051 2.176543 3.247361 4.223680 1.100807 3.510102 3.431484 4.258599 4.200915 2.399674 4.030746 5.177027 4.532539 1.786240 0.000000 2.716998 3.440810 5.739859 4.081385 4.732591 3.815967 4.179691 4.099861 2.171662 4.790136 5.442817 1.104056 2.859465 5.235427 4.715498 5.157411 3.413226 5.601230 6.236875 5.827447 1.795240 1.806993 0.000000 3.408567 2.695579 6.434651 5.178480 6.455125 4.418674 4.072962 5.599000 2.169076 5.201372 6.686270 2.840039 1.103305 6.410651 4.967956 4.491955 5.408716 5.560597 7.262448 7.455257 2.607080 3.805796 3.265111 0.000000 2.732786 3.406900 6.658817 5.590676 5.639482 4.117201 4.428192 5.157698 2.171172 5.674748 6.506039 2.812374 1.103512 6.953877 4.555164 4.967018 5.003217 6.318435 6.994299 7.241998 3.101074 3.838172 2.659649 1.794230 0.000000 2.640085 2.663176 5.983309 5.395323 5.612062 3.580353 3.582833 4.980463 2.165839 5.036179 6.072434 3.510038 1.101647 6.793476 3.764697 3.754601 5.133462 5.507673 6.402461 6.989969 3.800768 4.327633 3.837738 1.795359 1.795876 0.000000 2.727470 4.778456 4.492443 4.718574 0.991576 2.643178 4.141052 2.005584 4.078174 4.697517 3.264275 4.382410 5.074101 5.903780 2.793427 4.804752 2.377932 5.781969 3.435738 3.662417 5.485804 4.159233 4.208504 6.064532 5.026596 5.227890 0.000000 5.698320 4.918119 2.724818 2.135096 5.326070 4.790482 4.191926 4.102723 5.588109 2.705435 3.392135 5.241283 7.054491 1.105833 5.591888 4.818923 3.722370 2.867699 4.331220 3.062656 5.589955 4.225658 6.002674 7.286754 7.710907 7.471832 5.947845 0.000000 5.796500 4.347617 3.515514 2.130945 6.334469 5.120678 4.073706 4.929138 5.233762 2.739151 4.534009 4.867194 6.523886 1.108215 6.000885 4.641961 4.484948 2.434227 5.474970 4.543154 4.872593 4.031924 5.808227 6.490243 7.299084 6.990613 6.800343 1.808649 0.000000 5.558231 4.735951 3.960043 2.066202 5.760851 5.096319 4.522754 4.524768 5.128279 3.344128 4.411470 4.337945 6.527308 1.100534 6.101002 5.382549 3.756263 3.615228 5.488188 4.141464 4.474033 3.319300 5.035320 6.610207 7.070938 7.179986 6.122239 1.808877 1.805873 0.000000 C9H16O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09329999999994 AuxInfo=1/0/N:12,13,14,11,8,6,7,10,9,5,4,3,1,2/E:(1,2)/rA:30OOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s1s2;s3s4s7;s3s8;s9;s9;s4;s6;s7;s8;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9182758 0.6124923 0.4675539 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= 6786 NPrTT= 34272 LenC2= 6452 LenP2D= 21938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.37D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -727.495154143565 -727.552483828101 -0.057329684535 -727.723307043163 -0.170823215062 -727.734814289849 -0.011507246686 -727.739003325455 -0.004189035606 -727.739100087088 -0.000096761633 -727.739109689076 -0.000009601988 -727.739111240737 -0.000001551661 -727.739219511229 -0.000108270492 -727.739220082034 -0.000000570805 -727.739220020872 0.000000061162 -727.739220168480 -0.000000147607 -727.739220172884 -0.000000004404 -727.739220173186 -0.000000000303 -727.739220173219 -0.000000000032 -727.739220173213 0.000000000005 -727.739220173 16 7.244146274858e+02 -3.806884156431e+03 1.303731257912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282477. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.92D-15 1.08D-09 XBig12= 9.93D+01 1.98D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.92D-15 1.08D-09 XBig12= 1.83D+01 4.95D-01. 90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 5.04D-02 2.14D-02. 90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 1.20D-05 2.55D-04. 52 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 7.70D-10 3.15D-06. 3 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 1.06D-13 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.116 3.255 110.594 -3.604 -1.431 96.454 178.057 7.839 177.781 -12.157 2.934 159.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1611.600S 2018-02-14T00:19:43.000+01:00 -18.78157 -18.77625 -18.77187 -18.77064 -18.76345 -10.00603 -10.00522 -9.96689 -9.96123 -9.95601 -9.94803 -9.94626 -9.88546 -9.87975 -0.98789 -0.97215 -0.93475 -0.91750 -0.89856 -0.74302 -0.69901 -0.67936 -0.63405 -0.62628 -0.59074 -0.57669 -0.52206 -0.51117 -0.49095 -0.45451 -0.45132 -0.44037 -0.42887 -0.42548 -0.40782 -0.39184 -0.39060 -0.37653 -0.36630 -0.35897 -0.34988 -0.34618 -0.33570 -0.33426 -0.32044 -0.31429 -0.30314 -0.28838 -0.27701 -0.26633 -0.24235 -0.22938 -0.22621 -0.20976 -0.20837 0.01422 0.03428 0.04885 0.05373 0.08616 0.09122 0.09433 0.10700 0.11002 0.11883 0.12392 0.12674 0.12874 0.13430 0.14031 0.15020 0.15468 0.16804 0.16942 0.17470 0.17704 0.18117 0.19246 0.19690 0.20035 0.20760 0.21597 0.22404 0.23403 0.24420 0.25483 0.26085 0.26511 0.28578 0.29800 0.30036 0.30083 0.32100 0.32955 0.33830 0.34437 0.34739 0.36263 0.37670 0.38333 0.39017 0.39684 0.40539 0.41535 0.43269 0.44545 0.46890 0.47698 0.48375 0.50880 0.54619 0.55870 0.60326 0.64615 0.67911 0.73795 0.76513 0.77918 0.78946 0.81728 0.82814 0.85186 0.87460 0.88477 0.89926 0.91023 0.92731 0.94073 0.94885 0.97854 0.99762 1.01502 1.02099 1.03661 1.04788 1.06108 1.07256 1.08023 1.09736 1.10873 1.12271 1.13527 1.14916 1.16131 1.18114 1.20744 1.22799 1.25445 1.26453 1.30032 1.32885 1.41242 1.44994 1.64515 1.72082 1.78575 1.80632 1.90278 22.38897 22.46601 22.51089 22.55437 22.57265 22.61089 22.63431 22.64911 22.65806 41.50004 41.51801 41.54975 41.56662 41.58906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.299988 -0.275301 -0.245901 -0.288631 -0.447089 -0.157352 -0.124538 -0.112751 0.343123 -0.045751 -0.317671 -0.691193 -0.688742 -0.499755 0.257707 0.243044 0.250834 0.233869 0.232935 0.224953 0.215680 0.268896 0.210546 0.220535 0.216480 0.238458 0.353879 0.234765 0.216727 0.232234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O C C C C C C C C C -0.299988 -0.275301 -0.245901 -0.288631 -0.093210 0.100354 0.118507 0.138083 0.343123 0.188118 0.140217 0.003928 -0.013270 0.183972 0.00000 2.87106756e-03 -6.66696335e-01 3.58298754e-01 1.23116427e+02 3.25498302e+00 1.10594454e+02 -3.60445272e+00 -1.43057852e+00 9.64537177e+01 -6.2515 -0.0008 -0.0007 -0.0004 11.2467 18.3405 45.1064 73.8984 98.3732 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.9769 73.8699 98.3399 103.5285 123.5266 149.2344 165.8857 176.8413 188.5957 221.2302 286.4274 295.3834 317.1482 324.9823 359.4635 366.9630 397.3743 418.8222 437.3515 482.4647 493.5090 583.0334 633.2517 683.2002 721.6547 735.7218 752.9086 839.4162 852.8572 887.2004 922.6878 932.3439 950.2903 966.5040 984.5689 998.6615 1008.5465 1025.7168 1035.0893 1059.5298 1102.0967 1112.4012 1139.4126 1142.1988 1150.4969 1188.0340 1205.8846 1235.8697 1248.9156 1256.2677 1280.8029 1291.7286 1308.1905 1328.0047 1334.4502 1353.7947 1371.3698 1377.8328 1382.1329 1391.6758 1430.5053 1447.5748 1455.4379 1457.7977 1466.5575 1474.9136 1480.9831 1481.0774 2962.6331 2995.6993 3004.6595 3013.6917 3018.5767 3020.5367 3033.8061 3043.7671 3056.0855 3085.3753 3092.2338 3106.6923 3116.7153 3118.9707 3119.5809 3556.3597 3.7760 2.8528 2.6563 2.5765 1.7946 3.1510 1.1399 2.3394 3.6385 1.0971 3.7608 3.6069 3.0854 3.2421 2.4045 5.1874 1.3315 3.6303 4.1809 4.8220 4.6399 5.2093 4.8489 5.4470 7.8855 4.5433 3.9195 4.4061 2.7211 4.0084 1.5290 3.4304 2.2870 4.1462 1.3179 5.0070 6.0128 5.3223 3.4757 3.0454 2.4578 1.2715 1.9080 1.7568 1.5822 1.4436 2.6933 1.1977 2.2973 1.7204 1.2818 1.1911 1.2155 1.2529 1.2977 1.2469 1.5581 1.2901 1.3229 1.2306 1.1452 1.0547 1.0489 1.0515 1.0568 1.0595 1.0736 1.0556 1.0327 1.0354 1.0355 1.0805 1.0628 1.0850 1.0860 1.0884 1.1024 1.1078 1.0996 1.0995 1.1006 1.1011 1.1010 1.0659 0.0045 0.0092 0.0151 0.0163 0.0161 0.0413 0.0185 0.0431 0.0762 0.0316 0.1818 0.1854 0.1828 0.2017 0.1831 0.4116 0.1239 0.3752 0.4712 0.6613 0.6658 1.0433 1.1456 1.4980 2.4196 1.4489 1.3091 1.8292 1.1661 1.8589 0.7670 1.7569 1.2168 2.2819 0.7527 2.9421 3.6034 3.2992 2.1940 2.0143 1.7589 0.9270 1.4595 1.3504 1.2339 1.2005 2.3075 1.0778 2.1112 1.5997 1.2389 1.1710 1.2256 1.3018 1.3615 1.3465 1.7264 1.4430 1.4889 1.4043 1.3807 1.3021 1.3091 1.3166 1.3392 1.3580 1.3873 1.3643 5.3403 5.4747 5.5079 5.7818 5.7059 5.8327 5.8892 5.9412 6.0662 6.2132 6.1949 6.2524 6.2990 6.3109 6.3130 7.9427 0.5543 2.3648 1.5301 5.9225 1.4239 2.3162 0.3060 8.3432 4.2567 2.0421 11.2014 6.6294 4.2165 0.3701 22.6072 2.9822 127.1919 4.6419 3.7854 7.8909 16.3377 6.6709 0.7499 10.2075 5.9805 16.7077 39.3437 34.3879 14.0905 19.4058 1.2050 83.0832 28.5876 160.6729 2.4726 110.9125 68.5964 102.2183 29.9172 18.7097 26.2560 0.5142 35.3081 15.2406 6.8113 1.6882 107.5026 28.2192 51.7351 17.7592 1.6112 2.7590 1.9636 5.3923 5.0578 11.0762 14.4668 34.8428 5.6406 29.3924 4.2697 1.1674 4.3084 9.5798 7.8547 7.5680 10.6910 14.3041 66.4435 16.7625 19.4741 32.2691 30.5623 17.6887 14.7339 57.3074 37.0591 31.7105 9.3352 27.7101 11.4273 1.9882 32.9202 9.3500 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 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