Gaussian 09 GINC-KIMIK2031 CBGUSER 000061466 EM64L-G09RevD.01 3-Jun-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,8,6,7,4,5,9,10,3,11,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:33OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26670.inp" -scrdir="/scratch/" chk=000061466.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 000061466 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 12 11 4 5 9 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 10 25 26 11 27 28 13 29 30 31 32 33 1.3663 1.4311 1.2232 1.5348 1.5345 1.5276 1.0989 1.5269 1.0974 1.0942 1.527 1.0966 1.0976 1.5254 1.096 1.097 1.5255 1.097 1.0959 1.0959 1.0969 1.524 1.0977 1.0977 1.5118 1.0955 1.0937 1.5138 1.0957 1.0957 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 11 4 4 4 5 5 9 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 3 3 3 10 10 25 9 9 9 11 11 27 1 1 2 1 1 1 13 13 29 12 12 12 31 31 32 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 5 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 2 10 10 13 29 30 29 30 30 31 32 33 32 33 33 115.4924 110.8501 110.6797 108.2525 110.6802 107.797 108.4725 111.6624 110.0959 111.3742 109.3378 107.0326 107.1849 111.6712 109.9807 109.8906 109.1828 109.1661 106.8228 111.6488 109.6587 109.4495 109.614 109.4274 106.9255 111.6461 109.4167 109.6382 109.446 109.6406 106.937 111.5776 109.674 109.4226 109.6788 109.4238 106.9512 111.2457 110.3464 109.5314 109.9237 109.2912 106.3767 111.7222 110.1564 111.1328 108.257 106.0209 109.4214 125.8959 108.8685 125.2355 109.0093 109.47 109.4657 109.7456 109.7432 109.3929 110.9579 110.6057 110.6051 108.8428 108.8366 106.8787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 12 12 11 11 11 5 5 5 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 9 9 27 27 28 28 1 1 1 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 10 13 29 30 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 25 26 10 25 26 10 25 26 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 11 27 28 11 27 28 11 27 28 1 2 1 2 1 2 31 32 33 31 32 33 31 32 33 -0.0073 -179.9587 -179.9972 -59.9444 59.9555 54.6204 -67.0288 174.2179 177.8288 56.1796 -62.5737 -63.414 174.9368 56.1835 -54.6179 -175.997 66.6781 -177.826 60.7949 -56.53 63.6932 -57.6859 -175.0108 61.7235 -60.5609 -177.3444 -174.9698 62.7457 -54.0378 -56.9003 -179.1847 64.0318 -54.7936 -176.4823 66.5166 67.2926 -54.396 -171.3971 -176.9223 61.3891 -55.612 54.7858 -66.5237 176.4922 176.626 55.3165 -61.6676 -66.9294 171.761 54.777 54.4732 176.2069 -66.7678 176.1876 -62.0787 54.9467 -66.8499 54.8838 171.9092 -54.4643 -176.1953 66.7759 66.8282 -54.9027 -171.9315 -176.1694 62.0997 -54.9291 179.0819 58.7196 -62.7217 -58.3895 -178.7518 59.8069 58.009 -62.3533 176.2054 178.9459 -1.0059 -59.5868 120.4614 57.7365 -122.2153 179.9978 -59.1047 59.1085 60.1153 -178.9872 -60.774 -60.1263 60.7712 178.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6292 LenP2D= 20783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.49D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00417 0.00545 0.00583 0.00583 0.00606 0.00647 0.01151 0.01900 0.01959 0.02137 0.03513 0.03588 0.03701 0.03766 0.03929 0.04214 0.04534 0.04609 0.04822 0.04847 0.04873 0.04912 0.05006 0.05355 0.05506 0.05534 0.05651 0.05719 0.05807 0.06044 0.06493 0.08090 0.08141 0.08174 0.08247 0.08286 0.08427 0.08609 0.08675 0.09626 0.10954 0.12070 0.12151 0.12415 0.13198 0.13581 0.14302 0.16000 0.16017 0.16138 0.16271 0.17676 0.20802 0.21607 0.22342 0.22893 0.23856 0.24881 0.26374 0.27778 0.27965 0.28358 0.29201 0.29466 0.29808 0.29928 0.30457 0.30660 0.30990 0.33677 0.33854 0.33937 0.33962 0.33975 0.34016 0.34024 0.34025 0.34062 0.34110 0.34114 0.34138 0.34144 0.34160 0.34200 0.34239 0.34310 0.34373 0.34414 0.34883 0.38919 0.49765 0.94872 RFO step: Lambda=-5.00948934D-08. 1 2 3 0.00144600 0.00000279 0.00000000 0.00000107 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A60 A61 A62 A63 A64 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.64673 2.82701 2.36729 2.93318 2.93288 2.92644 2.10547 2.92559 2.10003 2.09363 2.92245 2.09462 2.09956 2.92346 2.09317 2.09799 2.92311 2.09785 2.09300 2.09288 2.09761 2.91220 2.09399 2.09279 2.87385 2.09428 2.09108 2.88230 2.08850 2.08856 2.08887 2.08521 2.08522 2.02425 1.91932 1.96929 1.88047 1.92394 1.87702 1.89077 1.95758 1.89392 1.92892 1.90662 1.91113 1.86306 1.96075 1.91348 1.89742 1.92252 1.90626 1.86052 1.94499 1.92011 1.90546 1.92514 1.90367 1.86246 1.94154 1.90650 1.92151 1.90460 1.92467 1.86321 1.93662 1.92469 1.90485 1.92618 1.90460 1.86531 1.98852 1.91133 1.90756 1.90895 1.89527 1.84682 1.96818 1.93417 1.95023 1.88356 1.87907 1.84278 2.14198 1.92809 2.21312 1.86377 1.89141 1.89065 1.96523 1.96519 1.88508 1.91716 1.93614 1.93578 1.89129 1.89125 1.89099 -0.00071 3.13998 -3.12403 -1.00274 1.03834 0.95035 -1.15754 3.08836 3.10620 0.99831 -1.03898 -1.09060 3.08469 1.04740 -0.95416 -3.09789 1.15767 -3.13627 1.00318 -1.02444 1.08894 -1.05479 -3.08241 1.14497 -0.99904 -3.01476 -2.98493 1.15425 -0.86148 -0.93545 -3.07946 1.18800 -0.96802 -3.10897 1.13590 1.13252 -1.00843 -3.04675 -3.11608 1.02615 -1.01216 0.97158 -1.13199 3.11056 3.11021 1.00663 -1.03400 -1.13517 3.04444 1.00381 0.96156 3.10130 -1.13784 3.09963 -1.04381 1.00023 -1.14341 0.99633 3.04037 -0.96160 -3.10048 1.13795 1.14310 -0.99578 -3.04054 -3.09875 1.04555 -0.99920 3.05198 0.93832 -1.11166 -1.08589 3.08363 1.03366 0.92175 -1.19192 3.04129 -3.13256 0.00808 -0.99033 2.15032 0.99120 -2.15134 -3.13992 -1.04939 1.05301 1.06940 -3.12326 -1.02086 -1.06701 1.02352 3.12592 -0.00003 -0.00003 0.00013 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00039 0.00000 0.00005 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00004 0.00001 0.00004 0.00002 0.00005 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 0.00003 0.00007 0.00002 0.00003 0.00010 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00008 0.00001 -0.00004 -0.00004 0.00005 0.00001 0.00001 0.00000 -0.00005 -0.00005 0.00002 0.00007 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00006 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00005 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00009 -0.00010 -0.00014 0.00011 0.00007 0.00012 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00062 0.00064 0.00066 0.00000 0.00001 0.00005 0.00004 0.00005 0.00009 0.00001 0.00002 0.00005 0.00004 0.00004 0.00006 0.00005 0.00005 0.00007 0.00000 0.00000 0.00002 -0.00015 -0.00010 -0.00009 -0.00013 -0.00008 -0.00007 -0.00008 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00007 -0.00006 -0.00006 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00005 -0.00005 -0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00111 -0.00114 -0.00113 -0.00117 -0.00120 -0.00120 -0.00119 -0.00122 -0.00122 0.00030 0.00035 0.00030 0.00035 0.00035 0.00039 0.00008 0.00008 0.00007 0.00019 0.00019 0.00018 -0.00011 -0.00010 -0.00012 -0.00011 -0.00016 0.00008 0.00002 -0.00008 0.00006 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00006 0.00000 -0.00004 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00015 0.00005 -0.00019 -0.00002 -0.00004 0.00004 0.00005 -0.00005 -0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00008 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-0.00016 -0.00020 -0.00019 -0.00023 -0.00026 -0.00025 -0.00019 -0.00022 -0.00021 0.00002 0.00003 0.00004 -0.00005 -0.00005 -0.00004 0.00006 0.00006 0.00007 -0.00102 -0.00107 -0.00105 -0.00098 -0.00104 -0.00101 -0.00108 -0.00114 -0.00111 0.00022 0.00021 0.00024 0.00025 0.00024 0.00027 0.00031 0.00031 0.00033 0.00005 -0.00001 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 -0.00012 -0.00016 -0.00016 -0.00012 -0.00015 -0.00016 -0.00012 -0.00016 -0.00016 0.00001 0.00005 0.00004 0.00009 0.00013 0.00011 0.00011 0.00015 0.00014 -0.00223 -0.00221 -0.00244 -0.00221 -0.00219 -0.00242 -0.00223 -0.00221 -0.00244 0.00045 0.00042 0.00050 0.00047 0.00061 0.00057 0.00024 0.00020 0.00026 0.00029 0.00025 0.00031 0.00001 -0.00003 0.00003 2.64659 2.82724 2.36738 2.93325 2.93283 2.92648 2.10551 2.92562 2.10007 2.09365 2.92247 2.09466 2.09959 2.92347 2.09321 2.09801 2.92313 2.09788 2.09303 2.09291 2.09764 2.91228 2.09404 2.09279 2.87401 2.09427 2.09107 2.88229 2.08850 2.08859 2.08890 2.08523 2.08524 2.02423 1.91936 1.96940 1.88048 1.92381 1.87702 1.89075 1.95762 1.89392 1.92881 1.90663 1.91115 1.86310 1.96076 1.91347 1.89741 1.92251 1.90627 1.86051 1.94506 1.92009 1.90543 1.92512 1.90366 1.86247 1.94153 1.90655 1.92145 1.90462 1.92465 1.86323 1.93664 1.92466 1.90485 1.92616 1.90462 1.86532 1.98861 1.91129 1.90754 1.90897 1.89520 1.84683 1.96801 1.93429 1.95024 1.88357 1.87900 1.84289 2.14206 1.92801 2.21312 1.86365 1.89136 1.89049 1.96540 1.96526 1.88515 1.91707 1.93616 1.93579 1.89130 1.89128 1.89102 -0.00065 3.14001 -3.12234 -1.00094 1.04009 0.95019 -1.15774 3.08817 3.10597 0.99804 -1.03923 -1.09079 3.08447 1.04719 -0.95414 -3.09787 1.15770 -3.13633 1.00313 -1.02448 1.08900 -1.05473 -3.08234 1.14396 -1.00011 -3.01581 -2.98591 1.15321 -0.86249 -0.93653 -3.08059 1.18689 -0.96780 -3.10876 1.13614 1.13277 -1.00819 -3.04648 -3.11576 1.02646 -1.01183 0.97163 -1.13201 3.11053 3.11025 1.00662 -1.03403 -1.13512 3.04443 1.00378 0.96144 3.10115 -1.13801 3.09951 -1.04397 1.00007 -1.14353 0.99618 3.04021 -0.96159 -3.10042 1.13799 1.14318 -0.99565 -3.04042 -3.09864 1.04571 -0.99906 3.04975 0.93610 -1.11410 -1.08810 3.08144 1.03124 0.91952 -1.19413 3.03886 -3.13211 0.00850 -0.98982 2.15079 0.99180 -2.15077 -3.13968 -1.04919 1.05327 1.06968 -3.12301 -1.02055 -1.06700 1.02349 3.12595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000012 0.009612 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.262606e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 12 11 4 5 9 14 6 15 16 7 17 18 8 19 20 8 21 22 23 24 10 25 26 11 27 28 13 29 30 31 32 33 1.4006 1.496 1.2527 1.5522 1.552 1.5486 1.1142 1.5482 1.1113 1.1079 1.5465 1.1084 1.111 1.547 1.1077 1.1102 1.5468 1.1101 1.1076 1.1075 1.11 1.5411 1.1081 1.1075 1.5208 1.1082 1.1066 1.5252 1.1052 1.1052 1.1054 1.1034 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 11 4 4 4 5 5 9 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 3 3 3 10 10 25 9 9 9 11 11 27 1 1 2 1 1 1 13 13 29 12 12 12 31 31 32 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 5 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 2 10 10 13 29 30 29 30 30 31 32 33 32 33 33 115.981 109.9689 112.8323 107.7429 110.2339 107.5455 108.3334 112.1611 108.5138 110.5188 109.2412 109.4998 106.7456 112.3428 109.6342 108.7141 110.1521 109.2206 106.5997 111.4396 110.0143 109.1748 110.3022 109.072 106.7112 111.2421 109.2343 110.0944 109.1253 110.2753 106.7542 110.9599 110.2767 109.1398 110.3621 109.1256 106.8742 113.9336 109.5113 109.295 109.3747 108.5909 105.8149 112.7683 110.8197 111.7402 107.9199 107.663 105.5834 122.7263 110.4714 126.8023 106.7861 108.37 108.3265 112.5993 112.5968 108.0073 109.8454 110.9328 110.9119 108.363 108.3609 108.3456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 12 12 11 11 11 5 5 5 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 25 25 25 26 26 26 9 9 27 27 28 28 1 1 1 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 2 10 13 29 30 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 25 26 10 25 26 10 25 26 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 11 27 28 11 27 28 11 27 28 1 2 1 2 1 2 31 32 33 31 32 33 31 32 -0.0409 179.9074 -178.9938 -57.4527 59.4923 54.4511 -66.3222 176.9499 177.9721 57.1988 -59.5292 -62.487 176.7397 60.0117 -54.6696 -177.4962 66.3295 -179.6952 57.4782 -58.6961 62.3917 -60.4349 -176.6092 65.6022 -57.2406 -172.7332 -171.0237 66.1335 -49.3591 -53.5971 -176.4399 68.0675 -55.4634 -178.131 65.0823 64.8887 -57.7789 -174.5656 -178.5381 58.7943 -57.9925 55.6673 -64.8585 178.2217 178.2018 57.6759 -59.2439 -65.0404 174.4338 57.514 55.0934 177.6916 -65.1936 177.5956 -59.8061 57.3087 -65.5126 57.0857 174.2005 -55.0955 -177.6442 65.1999 65.4946 -57.0541 -174.21 -177.5454 59.9058 -57.2501 174.8658 53.7615 -63.6932 -62.2168 176.6789 59.2242 52.8123 -68.292 174.2533 -179.4825 0.4632 -56.7416 123.2041 56.7914 -123.2629 -179.9043 -60.1256 60.3329 61.2719 -178.9494 -58.491 -61.1352 58.6435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,8,6,7,4,5,9,10,3,11,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:33OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307099 0.000000 4.861189 4.327742 0.000000 5.160285 5.029460 1.534782 0.000000 6.176778 5.195635 1.534520 2.527217 0.000000 6.569266 6.521480 2.533219 1.526925 2.950873 0.000000 7.393366 6.650355 2.533182 2.950956 1.526983 2.523056 0.000000 7.587825 7.122132 2.961167 2.525287 2.525353 1.525446 1.525516 0.000000 3.697909 2.812604 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5.147126 4.105167 2.702857 1.105187 2.200766 6.577544 7.420927 6.832593 7.400811 7.756716 9.312819 8.778166 9.061501 9.748990 10.526085 9.716375 5.393196 4.986377 4.254624 4.603120 0.000000 2.121144 2.703266 6.584277 6.994787 7.691858 8.509449 9.091640 9.382847 5.166922 4.114061 2.716973 1.105219 2.200761 6.861526 6.933015 6.505977 7.720980 7.663223 8.949284 8.757926 9.346679 9.879393 10.431442 9.424049 5.102341 5.302099 4.614355 4.251008 1.788339 0.000000 3.398744 4.881721 8.385719 8.773487 9.641120 10.181572 10.938586 11.227936 7.120118 5.799347 4.590100 2.166328 1.105385 8.389480 8.917706 8.091819 9.620215 9.805329 10.591994 10.213678 10.997946 11.811906 12.204176 11.430448 7.310626 7.217279 5.877268 5.881506 2.551255 2.550367 0.000000 2.678180 4.669906 7.445971 7.570690 8.830532 8.921549 10.014407 10.098037 6.345142 4.901871 4.010829 2.178664 1.103448 7.470108 7.721623 6.765569 8.996141 9.005488 9.207725 8.961711 10.092142 10.961746 11.033880 10.301277 6.532545 6.699829 5.007434 4.691980 3.114678 2.550284 1.791087 0.000000 2.679600 4.654651 7.403021 7.818589 8.742189 9.109459 9.914028 10.219124 6.330015 4.895647 4.001951 2.178404 1.103452 7.211490 8.164061 7.082072 8.723693 9.086143 9.563352 8.983323 9.829908 10.845483 11.125013 10.570835 6.763049 6.453474 4.679402 5.014836 2.549051 3.114517 1.791067 1.789324 0.000000 2.3434191 0.2419876 0.2265613 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= 165 166 166 166 166 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6239 LenP2D= 20527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.70D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.471127677615 -580.493723000010 -0.022595322396 -580.743464598963 -0.249741598953 -580.615870876548 0.127593722415 -580.836365798921 -0.220494922374 -580.853675997467 -0.017310198545 -580.854038704129 -0.000362706662 -580.854056692176 -0.000017988047 -580.854061096285 -0.000004404109 -580.854132278631 -0.000071182346 -580.854132480661 -0.000000202030 -580.854132479508 0.000000001153 -580.854132513853 -0.000000034346 -580.854132516024 -0.000000002171 -580.854132516112 -0.000000000088 -580.854132516158 -0.000000000045 -580.854132516147 0.000000000010 -580.854132516 17 5.787242515692e+02 -2.980338394751e+03 1.007396230548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57053914e-01 6.47654564e-01 -2.54401350e-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 31 32 33 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003404175 0.017195062 -0.007210054 -0.015241713 -0.037465251 0.017211987 -0.001245292 -0.002482195 0.008194923 0.004422601 0.004242158 -0.004552834 0.000877564 0.000785441 -0.002724249 0.002878220 0.002628662 0.003279877 0.003602968 -0.003129525 0.000620992 0.004586790 0.002020403 -0.000976942 -0.000234230 0.000054544 -0.004334129 -0.004431650 -0.009492785 0.005811582 0.032344206 0.024077095 -0.015686443 -0.030602002 -0.003786595 0.004363537 0.004001510 0.007224319 -0.003369437 0.000207969 0.002595271 -0.008687387 -0.001168668 -0.003323425 0.007559978 -0.008106474 0.003451497 -0.000648656 -0.002973895 -0.006480005 -0.003396524 -0.001314486 -0.001926861 0.007816118 0.001401572 0.007167093 0.003221189 -0.000049768 0.002452113 -0.007742819 0.000472740 0.001708919 -0.008020809 0.005990280 -0.005232440 0.000073853 0.007438261 0.002814742 -0.000831526 0.000525420 -0.001817417 0.007989814 0.000419096 -0.001397797 0.005751006 -0.001827714 -0.005704561 -0.002131947 -0.000043910 0.006096806 -0.005616922 0.001749289 0.008305569 -0.000983095 -0.000284921 -0.008198329 -0.000235992 0.000261285 -0.005641861 0.005924116 -0.005907309 -0.002339113 0.001502224 -0.000084800 0.005021566 0.004293089 -0.001067113 0.000576901 -0.006464519 0.037465251 0.008302424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.864807221614 -580.864821858376 -0.000014636762 -580.864821550602 0.000000307773 -580.864821975452 -0.000000424850 -580.864821995059 -0.000000019607 -580.864821998082 -0.000000003023 -580.864821998249 -0.000000000167 -580.864821998277 -0.000000000028 -580.864821998 8 5.778363557277e+02 -2.949547196982e+03 9.926097959171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797984 -18.754745 -10.021812 -9.953112 -9.908093 -9.894476 -9.894170 -9.888220 -9.885145 -9.884497 -9.883945 -9.883814 -9.882575 -0.999422 -0.922411 -0.751488 -0.718365 -0.695888 -0.660827 -0.657706 -0.593912 -0.559019 -0.538676 -0.515692 -0.494190 -0.487241 -0.440962 -0.436700 -0.415364 -0.408098 -0.397324 -0.382351 -0.379388 -0.378508 -0.355307 -0.351259 -0.349131 -0.338264 -0.323665 -0.318424 -0.313118 -0.305660 -0.295563 -0.293757 -0.290008 -0.280039 -0.265473 -0.251450 -0.250696 -0.246989 -0.221156 -0.039451 0.057883 0.083523 0.091827 0.095754 0.104896 0.105749 0.110383 0.115350 0.117624 0.137161 0.140168 0.150517 0.156762 0.161496 0.162705 0.167994 0.173533 0.179884 0.188285 0.189316 0.191752 0.194524 0.201717 0.204679 0.211054 0.213328 0.219358 0.223521 0.230838 0.244513 0.250610 0.261154 0.264376 0.271222 0.271337 0.280922 0.292148 0.297787 0.304972 0.308238 0.320463 0.334418 0.348243 0.351935 0.367622 0.372986 0.379086 0.381376 0.398408 0.413350 0.431444 0.437212 0.456020 0.467732 0.473931 0.481317 0.494495 0.506525 0.513189 0.523847 0.535456 0.556199 0.581567 0.636603 0.697237 0.713545 0.734607 0.750508 0.772836 0.797663 0.832765 0.841836 0.849492 0.869270 0.903685 0.925725 0.947656 0.960946 0.967712 0.983026 1.013294 1.023243 1.035985 1.052013 1.064159 1.068366 1.083488 1.085868 1.115229 1.137173 1.139339 1.151996 1.162644 1.179477 1.203532 1.206873 1.247333 1.263882 1.282670 1.370271 1.421408 1.443213 1.535738 1.652259 1.737798 22.406062 22.483542 22.495984 22.579887 22.610809 22.616699 22.638718 22.676838 22.685255 22.696060 22.703303 41.512838 41.548015 29.115745 29.117117 15.957204 15.959808 15.955605 15.956621 15.959006 15.957402 15.958501 15.957721 15.958839 15.958102 15.957701 2.485180 2.814160 1.298863 1.455812 1.461599 1.407133 1.458363 1.532632 1.492368 1.364519 1.444144 1.642231 1.075716 1.376744 1.107428 0.987295 1.049276 2.008794 1.076428 1.008545 1.169260 1.221692 1.453243 1.278471 1.275297 1.148306 1.178611 1.383411 1.396226 1.727554 1.564456 1.145970 1.148957 1.071180 1.541561 2.020167 1.452075 2.425139 2.247167 2.172364 1.157976 1.138800 1.144901 0.988868 1.053281 1.094163 1.058840 1.093967 1.164655 0.800192 1.199537 1.254843 1.176138 1.199645 1.180602 1.559866 1.592052 1.175807 1.275903 1.259092 1.420499 1.370404 1.447141 1.724167 1.277270 1.150253 1.181305 1.256685 1.569247 1.233163 1.144288 1.551047 1.463201 1.556696 1.387866 1.269149 1.144002 1.795212 1.449049 1.763991 1.592650 1.432552 1.600055 1.806776 1.704526 1.746075 1.533736 2.053888 1.914595 1.971825 2.268716 2.125402 2.349110 2.368900 2.344238 2.133311 2.456765 2.681269 2.640941 2.405114 2.118407 1.779455 2.177090 1.943937 1.903258 2.061280 2.444157 2.025910 2.321584 2.756766 2.792456 2.989123 2.990964 2.717163 3.046789 3.109948 3.042587 3.098620 2.901697 2.946420 3.140929 2.780314 2.807073 2.472535 2.762570 2.652821 2.629045 2.648019 2.719961 2.636453 2.752622 2.690200 2.665675 2.693491 2.664517 2.778944 2.645504 2.830274 2.728622 2.904668 2.862690 2.954767 5.054482 5.342632 57.407478 57.415954 57.407024 57.414652 57.412157 57.383960 57.402890 57.363253 57.392206 57.383226 57.381084 105.850245 105.841377 5.778363557277D+02 PT1257.900S Sat Jun 3 09:19:37 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.230274 -0.212588 0.066917 -0.473544 -0.478196 -0.424617 -0.414870 -0.391524 -0.469076 -0.544634 0.212247 -0.232959 -0.683423 0.199081 0.203029 0.210314 0.204302 0.202194 0.200733 0.196402 0.197499 0.201336 0.202324 0.194367 0.222961 0.224737 0.244765 0.257339 0.222427 0.222102 0.214619 0.227958 0.228052 0.00000 -9.89448 -9.89417 -9.88822 -9.88514 -9.88450 -9.88394 -9.88381 -9.88257 -0.99942 -0.92241 -0.75149 -0.71836 -0.69589 -0.66083 -0.65771 -0.59391 -0.55902 -0.53868 -0.51569 -0.49419 -0.48724 -0.44096 -0.43670 -0.41536 -0.40810 -0.39732 -0.38235 -0.37939 -0.37851 -0.35531 -0.35126 -0.34913 -0.33826 -0.32367 -0.31842 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-0.29579 0.03216 -0.41871 -0.02918 0.07777 0.05517 -0.14646 -0.06430 0.13853 -0.01129 -0.01794 -0.06767 0.10134 0.30870 -0.18501 -0.08132 0.36813 0.53249 -0.37283 0.36316 -0.10909 0.16579 0.33894 0.13747 -0.11488 -0.22707 0.08357 0.09282 0.01180 0.09525 -0.03362 0.18781 0.16618 0.21022 -0.16049 -0.14720 0.42752 0.90152 0.61292 0.12050 -0.92451 -0.28927 0.03936 -0.18008 -0.23924 0.02706 0.89616 0.40776 -1.29158 -1.28537 0.20581 -1.04466 -0.04086 0.04178 0.08889 -0.04514 0.02369 -0.05009 -0.00226 -0.01543 0.02543 0.21033 -0.11171 0.03330 0.00481 0.00028 0.04510 0.01483 0.06907 -0.01472 -0.04431 -0.08020 0.01077 0.01085 -0.13024 0.03139 0.00249 0.00402 -0.00164 -0.00039 -0.00210 -0.00002 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13243 0.85925 0.95249 0.90005 0.97592 1.18773 1.24606 0.15675 0.39667 0.46087 1.13253 0.85916 0.97659 0.85650 1.30816 1.05150 1.01707 0.43836 0.24373 0.35581 1.17434 0.81412 0.72233 0.55566 0.85938 0.85992 0.88898 -0.00755 -0.01703 0.10284 1.17430 0.81422 0.72226 0.63577 0.87780 0.88522 0.89123 0.11494 0.14702 0.18734 1.17431 0.81420 0.72197 0.63711 0.86119 0.88268 0.90900 0.07203 0.16232 0.21518 1.17431 0.81424 0.72238 0.62994 0.85545 0.88665 0.90928 0.06393 0.14945 0.19741 1.17430 0.81424 0.72257 0.62703 0.87601 0.88220 0.89397 0.11707 0.11668 0.17771 1.17431 0.81428 0.72382 0.62058 0.89044 0.86248 0.89794 0.14555 0.07658 0.17663 1.17429 0.81419 0.72160 0.65364 0.85164 0.88941 0.91998 0.06429 0.13128 0.21340 1.17423 0.81414 0.72409 0.65374 0.85103 0.91107 0.92684 0.08068 0.17475 0.22047 1.17469 0.81392 0.80624 0.25896 0.87288 0.81931 0.72832 0.04300 0.08008 0.16779 1.17444 0.81423 0.75027 0.59865 0.68873 0.92133 0.96448 0.02642 0.10701 0.17998 1.17422 0.81436 0.72613 0.68159 0.89834 0.89309 0.92838 0.17210 0.16395 0.22121 0.51532 0.30361 0.51251 0.29797 0.51727 0.27933 0.51512 0.28584 0.51267 0.29518 0.51505 0.28813 0.51335 0.29689 0.51356 0.29548 0.51508 0.28810 0.51538 0.28629 0.51330 0.29855 0.51191 0.27421 0.51201 0.27013 0.50656 0.25099 0.50813 0.23706 0.51313 0.26002 0.51332 0.26056 0.50740 0.28195 0.50883 0.26190 0.50883 0.26204 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.268219 -0.239416 0.047011 -0.450114 -0.450001 -0.403039 -0.401782 -0.382604 -0.433721 -0.531032 0.234801 -0.225549 -0.673370 0.181071 0.189523 0.203394 0.199045 0.192145 0.196822 0.189763 0.190965 0.196813 0.198326 0.188155 0.213887 0.217856 0.242451 0.254806 0.226850 0.226113 0.210648 0.229271 0.229130 0.00000 -1.26919570e-01 6.38564970e-01 -2.65284467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3226 1.6231 -0.6743 1.7869 -69.7402 -86.3309 -79.9642 -3.7376 1.2951 2.5230 8.9382 -7.6524 -1.2858 -3.7376 1.2951 2.5230 -100.6615 -1.8403 -0.3694 8.0654 3.5720 -0.9249 -4.3400 -2.2058 -3.7424 -7.2842 -5136.9764 -601.7005 -196.2674 -8.6833 -15.8344 -16.4432 12.7498 -10.2998 -5.0124 -1071.9632 -970.2512 -132.8384 13.1578 4.9828 0.1264 0 -580.864822 8.747E-9 2.08E-5 6.6453322,-5.6893886,-0.9559436,-2.778829,0.9629023,1.8758043 C01 [X(C11H20O2)] -0.1269196 0.638565 -0.2652845 @ 0.000002355 0.000005315 0.000022267 -0.000029010 -0.000116203 0.000040711 0.000021838 0.000021082 0.000017535 0.000005304 0.000006713 -0.000009548 -0.000023040 -0.000004328 -0.000003595 0.000019497 -0.000018189 0.000001842 0.000001119 0.000003077 -0.000011703 -0.000010549 -0.000010312 0.000005161 -0.000021136 -0.000027352 -0.000003991 0.000016999 0.000022420 -0.000008917 0.000004445 0.000102419 -0.000052628 0.000003155 0.000020615 -0.000030009 0.000020236 0.000050040 -0.000019684 -0.000001762 -0.000003900 -0.000016823 0.000001685 -0.000009444 0.000015152 -0.000004505 -0.000003723 -0.000002696 -0.000005801 -0.000011001 -0.000007918 -0.000004006 -0.000005206 0.000009659 0.000003478 -0.000000414 0.000015179 -0.000000990 -0.000003594 -0.000000313 -0.000000144 0.000000475 -0.000006717 -0.000001669 -0.000014843 0.000002361 0.000007600 -0.000002126 -0.000003839 -0.000000203 -0.000011536 0.000007226 0.000006035 -0.000003084 0.000011079 -0.000005100 0.000003271 -0.000008078 -0.000007792 0.000019580 -0.000003794 -0.000007592 -0.000000890 0.000004128 0.000005756 -0.000010641 0.000006816 0.000002976 -0.000002139 0.000013923 -0.000005333 -0.000002099 0.000007548 0.000004164 0.000003436 0.000009976 0.000001989 0.000002579 -0.000000310 164.11649999999997 AuxInfo=1/0/N:13,12,8,6,7,4,5,9,10,3,11,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:33OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000061466 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,12,8,6,7,4,5,9,10,3,11,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:33OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30004.inp" -scrdir="/scratch/" chk=000061466-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000061466 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000025 0.021238 0.005224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.537703e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.2362056251 170 392 170 51 51 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,8,6,7,4,5,9,10,3,11,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:33OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329822 0.000000 4.989119 4.435794 0.000000 5.435108 5.247194 1.552170 0.000000 6.282503 5.270038 1.552015 2.542315 0.000000 6.859302 6.741500 2.572722 1.548156 2.976598 0.000000 7.549187 6.758639 2.573952 2.981550 1.546492 2.549125 0.000000 7.843141 7.308668 3.012996 2.557528 2.552993 1.547027 1.546840 0.000000 3.777090 2.897941 1.548608 2.583187 2.543507 3.959117 3.933500 4.442318 0.000000 2.400897 2.482861 2.590253 3.173716 3.937508 4.599964 5.157618 5.469975 1.541072 0.000000 1.400592 1.252718 3.940742 4.591153 5.080485 6.070674 6.448906 6.858508 2.549836 1.520778 0.000000 1.495989 2.748637 6.346866 6.848514 7.532227 8.308154 8.880459 9.235948 5.005354 3.790403 2.456705 0.000000 2.425344 4.238987 7.393769 7.742713 8.703499 9.123759 9.952852 10.204985 6.198980 4.809947 3.727833 1.525247 0.000000 5.048545 4.815824 1.114167 2.169018 2.166265 2.811613 2.809931 3.378356 2.173706 2.776011 4.172614 6.447441 7.368434 0.000000 5.651718 5.217095 2.177067 1.111288 2.816593 2.183044 3.390886 2.835786 2.792454 3.513832 4.728341 6.963505 7.939401 3.083424 0.000000 4.856522 5.129775 2.200500 1.107901 3.511531 2.183876 3.988836 3.512612 2.840874 2.846712 4.265289 6.304477 7.032799 2.510105 1.780977 0.000000 6.356103 5.150385 2.189393 3.505143 1.108427 3.984985 2.191201 3.514899 2.760796 4.157497 5.111174 7.506172 8.733159 2.496629 3.825005 4.358429 0.000000 6.501796 5.243602 2.179372 2.819494 1.111040 3.387359 2.181134 2.831417 2.757404 4.242950 5.224327 7.663350 8.914385 3.083011 2.638024 3.834435 1.779511 0.000000 7.367655 7.406020 3.529044 2.190320 3.982166 1.107656 3.512539 2.193016 4.766374 5.250599 6.686383 8.806701 9.532313 3.820484 2.505915 2.514782 5.033196 4.213813 0.000000 6.935304 7.041934 2.852604 2.181379 3.390065 1.110208 2.828078 2.179054 4.289698 4.745103 6.263234 8.419410 9.130980 2.637158 3.095955 2.497949 4.221036 4.071064 1.779515 0.000000 7.644652 7.058359 2.853386 3.393995 2.180640 2.828648 1.110137 2.179530 4.264544 5.308174 6.644626 9.006605 9.991653 2.634916 4.073696 4.223854 2.505558 3.094728 3.839295 2.654697 0.000000 8.442370 7.432247 3.530258 3.986991 2.189818 3.512263 1.107566 2.192440 4.729556 6.071980 7.266303 9.714508 10.858300 3.818339 4.217319 5.036989 2.527579 2.503436 4.358420 3.838624 1.779883 0.000000 8.828308 8.381980 4.018832 3.518678 3.515548 2.192577 2.193503 1.107505 5.498679 6.467848 7.892852 10.247530 11.162509 4.202857 3.845974 4.352984 4.359292 3.842351 2.536314 2.501241 2.502975 2.537625 0.000000 8.077549 7.362327 3.420023 2.836022 2.830972 2.179787 2.179439 1.110009 4.628087 5.746783 7.029170 9.407129 10.442998 4.062345 2.662269 3.837950 3.838938 2.656648 2.504089 3.091904 3.092070 2.502867 1.781116 0.000000 4.098647 2.879413 2.184565 2.806386 2.830207 4.237188 4.253744 4.601435 1.108094 2.176185 2.815795 5.179732 6.455200 3.092500 2.557083 3.156226 3.176529 2.587541 4.904901 4.809000 4.823698 4.928736 5.704655 4.517570 0.000000 4.031982 2.746622 2.181293 3.527046 2.690604 4.745933 4.160287 4.996803 1.107456 2.165540 2.729940 5.085955 6.373098 2.552552 3.765594 3.872363 2.442189 2.966705 5.656258 4.983088 4.403855 4.803285 6.017302 5.220873 1.767260 0.000000 2.616508 3.178079 2.813017 3.500329 4.201075 4.709048 5.251439 5.646760 2.194803 1.108243 2.139652 4.036649 4.846860 2.538382 4.121690 3.084701 4.317364 4.754677 5.420934 4.590693 5.166715 6.214681 6.547320 6.118829 3.103175 2.570138 0.000000 2.612169 3.174009 2.902169 2.902152 4.356227 4.334395 5.419185 5.415599 2.205136 1.106552 2.135045 4.032881 4.852839 3.179708 3.154321 2.277588 4.812706 4.573819 4.774049 4.548648 5.630586 6.393608 6.384467 5.631922 2.534815 3.100589 1.763957 0.000000 2.121682 2.676750 6.534213 7.260611 7.589063 8.704418 8.979571 9.511396 5.147125 4.105166 2.702856 1.105186 2.200766 6.577544 7.420927 6.832594 7.400811 7.756716 9.312819 8.778165 9.061501 9.748990 10.526086 9.716375 5.393196 4.986376 4.254623 4.603119 0.000000 2.121144 2.703266 6.584277 6.994787 7.691858 8.509449 9.091639 9.382847 5.166922 4.114061 2.716973 1.105220 2.200762 6.861526 6.933015 6.505977 7.720980 7.663223 8.949284 8.757926 9.346679 9.879394 10.431442 9.424048 5.102340 5.302098 4.614355 4.251007 1.788339 0.000000 3.398743 4.881721 8.385719 8.773486 9.641120 10.181572 10.938586 11.227935 7.120117 5.799346 4.590100 2.166328 1.105384 8.389479 8.917706 8.091819 9.620215 9.805328 10.591994 10.213678 10.997946 11.811906 12.204176 11.430447 7.310626 7.217278 5.877268 5.881506 2.551254 2.550367 0.000000 2.678179 4.669906 7.445971 7.570690 8.830532 8.921549 10.014407 10.098037 6.345141 4.901871 4.010829 2.178664 1.103448 7.470107 7.721622 6.765569 8.996141 9.005487 9.207726 8.961711 10.092142 10.961746 11.033880 10.301276 6.532545 6.699829 5.007434 4.691979 3.114678 2.550284 1.791087 0.000000 2.679600 4.654652 7.403022 7.818590 8.742190 9.109460 9.914028 10.219124 6.330015 4.895647 4.001951 2.178404 1.103452 7.211490 8.164062 7.082073 8.723694 9.086143 9.563353 8.983323 9.829909 10.845483 11.125014 10.570835 6.763049 6.453474 4.679403 5.014836 2.549051 3.114518 1.791067 1.789325 0.000000 C11H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:13,12,8,6,7,4,5,9,10,3,11,2,1/E:(4,5)(6,7)/CRV:11.3,12.1/rA:33OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3434189 0.2419876 0.2265612 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= 7021 NPrTT= 34786 LenC2= 6239 LenP2D= 20527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.70D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.502361854888 -580.490268418552 0.012093436336 -580.730930059206 -0.240661640654 -580.425753227823 0.305176831383 -580.829605910070 -0.403852682247 -580.863230597698 -0.033624687628 -580.864490123429 -0.001259525731 -580.864565050748 -0.000074927319 -580.864574047270 -0.000008996522 -580.864821892172 -0.000247844902 -580.864822420398 -0.000000528226 -580.864822405469 0.000000014929 -580.864822489350 -0.000000083880 -580.864822495317 -0.000000005967 -580.864822495998 -0.000000000681 -580.864822496247 -0.000000000249 -580.864822496262 -0.000000000015 -580.864822496 17 5.778363472057e+02 -2.949547152729e+03 9.926097774022e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150023. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.21D+02 3.82D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 7.13D+01 2.35D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 1.57D-01 4.45D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 8.85D-05 1.06D-03. 41 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 4.76D-09 6.28D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 2.60D-13 4.46D-08. 1 vectors produced by pass 6 Test12= 6.07D-15 1.00D-09 XBig12= 1.13D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 441 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.178 2.612 114.936 -0.095 2.056 97.559 195.405 3.655 202.358 0.461 14.428 172.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1318.300S Sat Jun 3 09:25:10 2017 -18.79798 -18.75475 -10.02181 -9.95311 -9.90809 -9.89448 -9.89417 -9.88822 -9.88514 -9.88450 -9.88394 -9.88381 -9.88257 -0.99942 -0.92241 -0.75149 -0.71836 -0.69589 -0.66083 -0.65771 -0.59391 -0.55902 -0.53868 -0.51569 -0.49419 -0.48724 -0.44096 -0.43670 -0.41536 -0.40810 -0.39732 -0.38235 -0.37939 -0.37851 -0.35531 -0.35126 -0.34913 -0.33826 -0.32367 -0.31842 -0.31312 -0.30566 -0.29556 -0.29376 -0.29001 -0.28004 -0.26547 -0.25145 -0.25070 -0.24699 -0.22116 -0.03945 0.05788 0.08352 0.09183 0.09575 0.10490 0.10575 0.11038 0.11535 0.11762 0.13716 0.14017 0.15052 0.15676 0.16150 0.16271 0.16799 0.17353 0.17988 0.18829 0.18932 0.19175 0.19452 0.20172 0.20468 0.21105 0.21333 0.21936 0.22352 0.23084 0.24451 0.25061 0.26115 0.26438 0.27122 0.27134 0.28092 0.29215 0.29779 0.30497 0.30824 0.32046 0.33442 0.34824 0.35194 0.36762 0.37299 0.37909 0.38137 0.39841 0.41335 0.43144 0.43721 0.45602 0.46773 0.47393 0.48132 0.49450 0.50653 0.51319 0.52385 0.53546 0.55620 0.58157 0.63660 0.69724 0.71354 0.73461 0.75051 0.77283 0.79766 0.83276 0.84183 0.84949 0.86927 0.90369 0.92572 0.94766 0.96095 0.96771 0.98303 1.01329 1.02324 1.03598 1.05201 1.06416 1.06837 1.08349 1.08587 1.11523 1.13717 1.13934 1.15200 1.16264 1.17948 1.20353 1.20687 1.24733 1.26388 1.28267 1.37027 1.42141 1.44321 1.53574 1.65226 1.73779 22.40606 22.48354 22.49598 22.57989 22.61081 22.61670 22.63872 22.67684 22.68526 22.69606 22.70330 41.51284 41.54801 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.268213 -0.239412 0.047048 -0.450111 -0.450032 -0.403062 -0.401777 -0.382588 -0.433745 -0.531031 0.234786 -0.225555 -0.673362 0.181065 0.189525 0.203392 0.199046 0.192155 0.196825 0.189773 0.190965 0.196812 0.198320 0.188155 0.213891 0.217858 0.242453 0.254808 0.226851 0.226116 0.210647 0.229270 0.229128 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.268213 -0.239412 0.228113 -0.057195 -0.058831 -0.016464 -0.014000 0.003887 -0.001997 -0.033770 0.234786 0.227412 -0.004317 0.00000 1.28984150e-01 6.41337221e-01 2.57474730e-01 1.57178477e+02 2.61247150e+00 1.14935750e+02 -9.54697175e-02 2.05563553e+00 9.75593027e+01 -24.1624 -10.6204 -0.0005 -0.0004 -0.0001 7.9202 10.8350 37.5069 55.4029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.9768 36.2355 55.3294 61.5748 79.0782 132.0640 145.9254 185.7930 197.2980 227.1047 252.3077 283.7477 318.1167 354.7382 410.1814 430.2450 439.5999 471.4441 541.1857 546.8196 678.1499 751.5257 783.5205 787.6435 799.1156 815.4494 842.2660 868.8127 888.5369 906.3789 919.1308 960.4500 980.7731 1022.2494 1047.3938 1055.9997 1057.3053 1082.7727 1093.7292 1112.4215 1114.4225 1125.5469 1130.4928 1136.1285 1168.4069 1190.0604 1240.3797 1249.7179 1255.9731 1258.5721 1269.7450 1281.0412 1306.7217 1313.6060 1335.3427 1337.8065 1341.5510 1342.2911 1354.7428 1359.8184 1368.2935 1399.9938 1438.5147 1459.7528 1462.9139 1463.6895 1465.8729 1468.1888 1470.9559 1474.2794 1478.4911 1487.2037 1640.3292 2928.6597 2953.3801 2959.0039 2963.2730 2964.5207 2965.5405 2981.9576 2990.1257 2994.9515 3007.8998 3015.9063 3019.8457 3025.6149 3026.9375 3028.5831 3039.6238 3053.3900 3065.7783 3091.5656 3106.3911 3.8345 3.3626 2.7746 3.7218 2.2203 2.5167 2.2561 2.7329 5.0896 1.7908 1.2462 4.0668 1.7972 3.3943 2.1279 3.1900 2.8548 2.5704 1.9006 2.6073 4.6689 1.6687 1.6257 1.7502 1.0993 3.4973 1.9785 1.8880 1.8752 1.9942 2.9488 2.2277 1.6527 2.3292 2.1003 1.6203 1.4371 1.6685 2.1770 2.2593 2.4993 2.6450 1.7351 1.4689 1.7046 1.5404 1.3359 1.1344 1.2270 1.2904 1.2750 1.1998 1.3697 1.2408 1.3655 1.5025 1.4418 1.5457 1.3779 1.5106 1.6511 1.2685 1.0858 1.0895 1.0883 1.0403 1.0892 1.0872 1.0826 1.0589 1.0954 1.0695 9.6298 1.0810 1.0617 1.0614 1.0624 1.0610 1.0665 1.0612 1.0601 1.0358 1.0581 1.0964 1.0997 1.0949 1.1017 1.0982 1.1035 1.1011 1.1066 1.0985 1.1025 0.0003 0.0026 0.0050 0.0083 0.0082 0.0259 0.0283 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