Gaussian 09 GINC-KIMIK2020 CBGUSER 000088630 EM64L-G09RevD.01 16-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 176.12719999999996 0 1 AuxInfo=1/0/N:9,14,5,3,4,7,8,11,12,6,10,13,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1CCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s6;s5;;s7s10;s8s10;s1s2s10;s1;s3;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26544.inp" -scrdir="/scratch/" chk=000088630.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 000088630 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 12 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 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 14 14 14 13 14 13 4 5 15 16 6 17 18 9 19 20 7 8 11 21 12 22 23 24 25 11 12 13 26 27 28 29 30 1.3731 1.4321 1.2328 1.5302 1.5287 1.0974 1.0975 1.5074 1.0976 1.0978 1.5205 1.0962 1.0963 1.387 1.3869 1.395 1.0863 1.3949 1.0864 1.0947 1.0947 1.0945 1.3948 1.3949 1.4544 1.0868 1.0863 1.0932 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 9 9 19 4 4 7 6 6 11 6 6 12 5 5 5 23 23 24 11 11 12 7 7 10 8 8 10 1 1 2 1 1 1 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 9 19 20 19 20 20 7 8 8 11 21 21 12 22 22 23 24 25 24 25 25 12 13 13 10 26 26 10 27 27 2 10 10 28 29 30 29 30 30 116.372 111.2341 109.9563 109.8093 109.5965 109.4382 106.6986 111.703 110.0896 110.1269 109.6117 109.4266 105.7055 111.5045 109.8408 109.8811 109.2417 109.0368 107.2337 119.4028 119.4576 121.1396 119.4286 121.1094 119.4619 119.4349 121.0894 119.4755 110.9887 111.0057 110.2574 108.3115 108.0886 108.0834 120.0058 120.0162 119.978 119.9968 118.7541 121.2491 119.9943 117.7257 122.28 123.1455 113.4483 123.4061 108.1009 110.1958 110.1992 108.7661 108.7573 110.7551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 17 17 18 18 3 3 3 19 19 19 20 20 20 4 4 8 8 4 4 7 7 6 6 21 21 6 6 22 22 12 12 13 13 11 11 13 13 11 11 12 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 2 10 28 29 30 6 17 18 6 17 18 6 17 18 9 19 20 9 19 20 9 19 20 7 8 7 8 7 8 23 24 25 23 24 25 23 24 25 11 21 11 21 12 22 12 22 10 26 10 26 10 27 10 27 7 26 7 26 8 27 8 27 1 2 1 2 0.0033 179.9831 179.9987 61.2568 -61.2682 -178.532 59.4475 -56.721 59.874 -62.1465 -178.315 -57.2368 -179.2574 64.5741 178.3417 -60.4112 57.3256 -59.8549 61.3922 179.1291 56.8298 178.0769 -64.1862 -89.9516 89.9939 32.3434 -147.7112 147.8346 -32.2199 60.1712 -60.3444 179.9111 -61.424 178.0604 58.316 -178.3214 61.163 -58.5815 179.9489 0.0633 0.0044 -179.8812 -179.9426 -0.0805 0.0019 179.864 -0.004 -179.9923 179.8834 -0.1048 -0.0085 179.9806 -179.8729 0.1163 -0.0026 179.9854 179.9205 -0.0915 0.0089 -179.9798 -179.9142 0.0971 -179.9845 -0.0047 -0.0614 179.9184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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= 5962 LenP2D= 19796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.03D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00368 0.00386 0.00496 0.01273 0.01384 0.01605 0.01917 0.02047 0.02152 0.02156 0.02157 0.02177 0.02199 0.02213 0.02224 0.03526 0.03578 0.04150 0.04837 0.04887 0.05502 0.05553 0.05620 0.05988 0.08257 0.08396 0.08910 0.10011 0.10727 0.12215 0.12234 0.12776 0.13300 0.15457 0.15999 0.16000 0.16001 0.16006 0.16017 0.16026 0.16241 0.16281 0.21645 0.21906 0.21998 0.22202 0.22638 0.23301 0.24219 0.24637 0.24790 0.25033 0.28140 0.29644 0.29734 0.30657 0.31699 0.33485 0.33916 0.33939 0.33966 0.34029 0.34095 0.34106 0.34269 0.34273 0.34326 0.34346 0.34694 0.34967 0.35143 0.35211 0.35238 0.35628 0.40737 0.42345 0.43395 0.45562 0.46408 0.47566 0.49107 0.50726 0.87892 RFO step: Lambda=-2.31628882D-08. 1 2 0.00073981 0.00000026 0.00000020 0.00000003 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 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 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 2.65034 2.79702 2.37540 2.94048 2.92007 2.09509 2.09515 2.87115 2.09284 2.09365 2.91777 2.09617 2.09642 2.68448 2.68518 2.66070 2.07253 2.66163 2.07294 2.09045 2.09046 2.08898 2.68154 2.68231 2.81256 2.06949 2.06658 2.07712 2.08472 2.08471 2.01111 1.96688 1.90513 1.90527 1.91448 1.91331 1.85539 1.96029 1.89550 1.89325 1.92284 1.92239 1.86685 1.96650 1.90660 1.90619 1.91357 1.91265 1.85498 2.11146 2.10696 2.06408 2.11233 2.08214 2.08871 2.11531 2.08104 2.08683 1.93753 1.93665 1.94515 1.87827 1.88172 1.88183 2.08439 2.06295 2.13585 2.09697 2.11740 2.06881 2.09328 2.11030 2.07960 2.13386 1.95729 2.19203 1.82953 1.92602 1.92578 1.94021 1.93991 1.90188 0.00117 -3.13858 3.13202 1.04160 -1.06122 -3.13562 1.01646 -1.00663 1.01592 -1.11519 -3.13828 -1.00535 -3.13646 1.12363 3.13658 -1.01532 1.00677 -1.02023 1.11105 3.13314 1.01086 -3.14105 -1.11895 -1.61837 1.48262 0.49714 -2.68506 2.55250 -0.62970 1.04476 -1.04311 -3.14054 -1.08259 3.11273 1.01530 -3.11227 1.08305 -1.01438 3.09800 -0.04734 -0.00396 3.13388 -3.09768 0.04833 0.00439 -3.13279 0.00003 3.13847 -3.13780 0.00064 -0.00087 -3.13928 3.13629 -0.00212 0.00357 -3.13496 -3.14106 0.00359 -0.00315 3.13532 -3.14157 -0.00310 3.13472 -0.00495 -0.01000 3.13351 -0.00003 -0.00006 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 0.00001 0.00001 0.00001 -0.00014 -0.00033 0.00005 -0.00005 -0.00001 -0.00001 0.00001 -0.00009 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00001 -0.00008 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00007 -0.00001 -0.00001 -0.00003 0.00004 0.00003 0.00020 -0.00001 0.00003 0.00004 0.00000 -0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00004 -0.00005 0.00005 -0.00005 0.00000 0.00001 -0.00007 0.00006 0.00002 -0.00010 0.00008 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00014 -0.00011 -0.00003 0.00015 -0.00011 -0.00007 0.00010 -0.00003 0.00017 0.00009 0.00009 -0.00003 -0.00003 -0.00028 0.00004 0.00001 0.00020 0.00009 0.00031 -0.00011 -0.00016 -0.00010 -0.00012 -0.00017 -0.00011 -0.00011 -0.00016 -0.00010 0.00008 0.00010 0.00005 0.00011 0.00013 0.00007 0.00005 0.00007 0.00002 -0.00086 -0.00079 -0.00084 -0.00077 -0.00086 -0.00079 -0.00018 -0.00013 -0.00016 -0.00017 -0.00013 -0.00016 -0.00015 -0.00011 -0.00014 0.00005 0.00004 -0.00003 -0.00003 -0.00009 -0.00005 -0.00002 0.00003 0.00005 0.00005 0.00006 0.00006 0.00004 0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00006 0.00053 0.00049 0.00056 0.00052 0.00002 0.00000 0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00009 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00007 -0.00002 0.00001 0.00001 0.00002 0.00005 0.00007 0.00003 0.00045 0.00049 0.00044 -0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00012 0.00012 0.00011 0.00009 0.00009 0.00008 0.00013 0.00013 0.00011 -0.00032 -0.00029 -0.00033 -0.00030 -0.00033 -0.00030 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 -0.00010 -0.00008 -0.00008 -0.00009 0.00007 0.00009 0.00005 0.00006 -0.00009 -0.00011 -0.00006 -0.00008 -0.00002 0.00005 -0.00004 0.00003 0.00005 0.00001 0.00007 0.00004 0.00001 -0.00006 0.00002 -0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00048 0.00044 0.00049 0.00045 -0.00012 -0.00033 0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00009 -0.00001 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00002 -0.00007 0.00001 -0.00009 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00007 -0.00001 -0.00001 -0.00003 0.00004 0.00004 0.00011 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00008 -0.00005 -0.00005 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00005 0.00006 -0.00004 -0.00001 0.00001 -0.00010 0.00008 0.00002 -0.00011 0.00009 -0.00003 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00017 -0.00015 -0.00002 0.00016 -0.00014 -0.00008 0.00009 -0.00001 0.00010 0.00007 0.00010 -0.00003 0.00000 -0.00023 0.00011 0.00004 0.00065 0.00058 0.00075 -0.00014 -0.00019 -0.00010 -0.00014 -0.00019 -0.00010 -0.00013 -0.00018 -0.00009 0.00020 0.00023 0.00015 0.00020 0.00022 0.00015 0.00018 0.00020 0.00013 -0.00118 -0.00108 -0.00117 -0.00107 -0.00119 -0.00108 -0.00027 -0.00023 -0.00026 -0.00027 -0.00023 -0.00026 -0.00023 -0.00019 -0.00022 0.00012 0.00013 0.00002 0.00003 -0.00018 -0.00016 -0.00008 -0.00005 0.00003 0.00010 0.00002 0.00009 0.00008 0.00006 0.00006 0.00004 -0.00002 -0.00009 0.00002 -0.00005 -0.00003 -0.00001 -0.00008 -0.00006 0.00100 0.00094 0.00105 0.00098 2.65022 2.79669 2.37546 2.94048 2.92005 2.09508 2.09516 2.87106 2.09283 2.09366 2.91771 2.09617 2.09642 2.68449 2.68520 2.66064 2.07253 2.66154 2.07295 2.09045 2.09046 2.08897 2.68158 2.68232 2.81249 2.06948 2.06657 2.07709 2.08477 2.08475 2.01123 1.96685 1.90514 1.90530 1.91449 1.91332 1.85537 1.96037 1.89545 1.89320 1.92286 1.92241 1.86682 1.96652 1.90658 1.90618 1.91359 1.91268 1.85493 2.11151 2.10692 2.06407 2.11234 2.08205 2.08879 2.11533 2.08093 2.08691 1.93750 1.93667 1.94518 1.87824 1.88172 1.88182 2.08441 2.06291 2.13586 2.09695 2.11757 2.06866 2.09326 2.11046 2.07946 2.13378 1.95738 2.19202 1.82963 1.92609 1.92589 1.94018 1.93991 1.90165 0.00127 -3.13854 3.13266 1.04218 -1.06047 -3.13576 1.01627 -1.00674 1.01578 -1.11538 -3.13839 -1.00548 -3.13665 1.12354 3.13679 -1.01510 1.00692 -1.02003 1.11127 3.13329 1.01104 -3.14084 -1.11882 -1.61955 1.48155 0.49597 -2.68612 2.55131 -0.63078 1.04449 -1.04333 -3.14079 -1.08285 3.11251 1.01505 -3.11251 1.08286 -1.01460 3.09813 -0.04720 -0.00394 3.13392 -3.09786 0.04817 0.00431 -3.13284 0.00005 3.13857 -3.13779 0.00073 -0.00079 -3.13922 3.13635 -0.00209 0.00355 -3.13505 -3.14104 0.00354 -0.00318 3.13531 3.14154 -0.00316 3.13573 -0.00401 -0.00895 3.13449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.003500 0.000740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.430915e-08 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 14 14 14 13 14 13 4 5 15 16 6 17 18 9 19 20 7 8 11 21 12 22 23 24 25 11 12 13 26 27 28 29 30 1.4025 1.4801 1.257 1.556 1.5452 1.1087 1.1087 1.5193 1.1075 1.1079 1.544 1.1092 1.1094 1.4206 1.4209 1.408 1.0967 1.4085 1.097 1.1062 1.1062 1.1054 1.419 1.4194 1.4883 1.0951 1.0936 1.0992 1.1032 1.1032 -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 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 13 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 9 9 19 4 4 7 6 6 11 6 6 12 5 5 5 23 23 24 11 11 12 7 7 10 8 8 10 1 1 2 1 1 1 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 9 19 20 19 20 20 7 8 8 11 21 21 12 22 22 23 24 25 24 25 25 12 13 13 10 26 26 10 27 27 2 10 10 28 29 30 29 30 30 115.2283 112.6938 109.156 109.1641 109.6916 109.6248 106.3063 112.3164 108.604 108.475 110.1705 110.145 106.9629 112.672 109.2403 109.2164 109.6394 109.5867 106.2823 120.9775 120.7201 118.2629 121.0274 119.298 119.6743 121.1985 119.2348 119.5663 111.0121 110.9616 111.4491 107.6167 107.8146 107.8206 119.4267 118.198 122.375 120.1478 121.318 118.534 119.936 120.9112 119.1525 122.261 112.1447 125.5942 104.8244 110.3529 110.3393 111.1659 111.1488 108.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 17 17 18 18 3 3 3 19 19 19 20 20 20 4 4 8 8 4 4 7 7 6 6 21 21 6 6 22 22 12 12 13 13 11 11 13 13 11 11 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 2 10 28 29 30 6 17 18 6 17 18 6 17 18 9 19 20 9 19 20 9 19 20 7 8 7 8 7 8 23 24 25 23 24 25 23 24 25 11 21 11 21 12 22 12 22 10 26 10 26 10 27 10 27 7 26 7 26 8 27 8 27 1 2 1 0.0669 -179.8273 179.4514 59.6791 -60.8035 -179.6577 58.2387 -57.6759 58.2078 -63.8958 -179.8104 -57.6026 -179.7061 64.3792 179.7128 -58.1738 57.6837 -58.4551 63.6582 179.5158 57.918 -179.9687 -64.1111 -92.7255 84.9481 28.484 -153.8424 146.2475 -36.0789 59.8602 -59.7656 -179.9395 -62.0278 178.3465 58.1726 -178.3201 62.0542 -58.1197 177.5026 -2.7123 -0.2268 179.5583 -177.4841 2.769 0.2513 -179.4955 0.0014 179.821 -179.7829 0.0367 -0.0499 -179.8677 179.6961 -0.1217 0.2044 -179.6201 -179.9696 0.2059 -0.1803 179.6407 180.0013 -0.1777 179.6064 -0.2836 -0.573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:9,14,5,3,4,7,8,11,12,6,10,13,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1CCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s6;s5;;s7s10;s8s10;s1s2s10;s1;s3;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292687 0.000000 7.105997 7.197432 0.000000 6.406872 6.496506 1.530243 0.000000 8.581106 8.689883 1.528686 2.524477 0.000000 4.937701 5.013902 2.513945 1.507404 3.867620 0.000000 4.779396 4.229613 3.326300 2.499775 4.676782 1.386983 0.000000 4.093003 4.781079 3.327307 2.500361 4.658962 1.386853 2.415887 0.000000 9.451502 9.568154 2.520465 3.878202 1.520461 5.033705 5.755165 5.723693 0.000000 2.364323 2.368417 5.050663 4.281200 6.528840 2.773796 2.415967 2.415974 7.493326 0.000000 3.656509 2.836481 4.548962 3.781790 5.980372 2.402313 1.395008 2.789722 6.971086 1.394756 0.000000 2.698247 3.607703 4.549606 3.782128 5.966355 2.402210 2.789752 1.394929 6.945014 1.394878 2.415964 0.000000 1.373117 1.232813 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9.108041 2.162995 2.745935 1.096285 4.144041 5.166394 4.718625 2.144998 6.839043 6.446378 6.093313 8.273083 10.198373 3.068249 2.518499 3.082038 2.510226 1.765063 0.000000 5.750280 4.891338 3.402774 2.715486 4.563068 2.158901 1.086345 3.403945 5.615730 3.396766 2.148706 3.876061 4.614722 6.989549 2.991689 4.049308 2.456637 3.682788 4.428044 5.190247 0.000000 4.712749 5.726070 3.404153 2.716191 4.530056 2.158656 3.403922 1.086441 5.557660 3.396980 3.876128 2.148859 4.614520 6.112736 4.079981 2.987656 3.683533 2.453669 5.187677 4.363859 4.307533 0.000000 9.507917 9.407244 2.781514 4.207665 2.168541 5.204487 5.685169 6.018972 1.094713 7.497261 6.851692 7.130991 8.811415 10.838577 2.570544 3.087816 4.416890 4.726601 2.504797 3.064264 5.421055 6.029012 0.000000 9.235664 9.565749 2.783154 4.191416 2.168775 5.179730 6.024681 5.624230 1.094742 7.465574 7.128254 6.793041 8.777873 10.582942 3.129376 2.543907 4.739618 4.368849 3.066156 2.500356 6.063121 5.332848 1.774798 0.000000 10.481065 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6.723835 6.340635 6.004156 10.974536 4.030390 5.061020 4.632570 2.684778 1.094092 8.585951 8.368725 8.779590 8.603937 10.734440 10.557097 7.185071 6.649998 10.893179 10.719078 12.043681 5.098655 4.327797 1.778134 0.000000 2.080833 2.695751 9.026041 8.208825 10.498379 6.722688 6.339947 6.002933 11.426629 4.030310 5.060877 4.631823 2.684899 1.094066 8.986823 8.782026 8.664454 8.486417 10.881413 10.701245 7.184907 6.649097 11.438827 11.267434 12.452210 5.099069 4.327176 1.778015 1.800665 0.000000 2.2063577 0.2322554 0.2230558 -9.91319 -9.90682 -9.90573 -9.90222 -9.90155 -9.89352 -9.88977 -9.88718 -9.87684 -1.02070 -0.93665 -0.79894 -0.74059 -0.71118 -0.68682 -0.67199 -0.64351 -0.58786 -0.55686 -0.54313 -0.52214 -0.51208 -0.48230 -0.43602 -0.43179 -0.41946 -0.41486 -0.40542 -0.39002 -0.38849 -0.38152 -0.36983 -0.36664 -0.35780 -0.34500 -0.33053 -0.31685 -0.31182 -0.30193 -0.29636 -0.29213 -0.28230 -0.27838 -0.25463 -0.23287 -0.22495 -0.22149 -0.07370 -0.03904 0.01799 0.06272 0.08349 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0.000000 9.369320 9.747698 2.836355 4.283055 2.197675 5.282269 6.183702 5.713259 1.106223 7.587499 7.274511 6.878003 8.922952 10.754663 3.169014 2.614755 4.802986 4.452067 3.108708 2.547809 6.250656 5.394757 1.785542 0.000000 10.643929 10.797054 3.535086 4.778868 2.203238 6.064257 6.855532 6.773833 1.105440 8.647915 8.110951 8.042589 10.054019 12.064380 3.823945 3.819287 4.925947 4.916575 2.530543 2.529462 6.669494 6.518456 1.787163 1.787236 0.000000 4.045106 2.559680 5.484159 4.744381 6.885983 3.460626 2.187386 3.914454 7.847089 2.167374 1.095124 3.435095 2.668406 5.027305 5.050793 5.752300 4.803464 5.545082 6.921808 7.446801 2.520235 5.011361 7.598199 8.080481 8.837015 0.000000 2.414533 4.021382 5.397466 4.736761 6.806906 3.458691 3.917116 2.182260 7.718021 2.173248 3.437922 1.093588 2.765624 3.814649 5.652425 4.919062 5.566400 4.824590 7.402576 6.856287 5.013825 2.511580 7.944799 7.433692 8.717178 4.329627 0.000000 2.057042 3.786185 9.112019 8.498846 10.604895 7.051275 6.905369 6.031238 11.391313 4.455821 5.744063 4.651533 3.316676 1.099164 9.106857 8.637154 9.180201 8.720701 11.152062 10.769764 7.879673 6.478862 11.435692 11.059351 12.447630 5.975431 3.968462 0.000000 2.131569 2.693122 8.883387 8.378876 10.424131 6.884772 6.427157 6.144268 11.131504 4.101082 5.123502 4.762559 2.722852 1.103187 8.659316 8.513447 8.956888 8.823435 10.888938 10.771775 7.268916 6.820847 11.002495 10.884295 12.221100 5.084141 4.433143 1.816821 0.000000 2.131395 2.707328 9.190007 8.397258 10.698721 6.891124 6.438463 6.143879 11.614728 4.107776 5.136144 4.760516 2.730842 1.103181 9.093715 8.925304 8.884533 8.719384 11.077935 10.937377 7.282003 6.814924 11.588632 11.451830 12.666766 5.100212 4.422029 1.816631 1.795898 0.000000 2.0880708 0.2237534 0.2154304 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= 165 165 165 165 165 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 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= 5933 LenP2D= 19612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.91D-04 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.195822395943 -616.207783498440 -0.011961102497 -616.394054556078 -0.186271057638 -615.792206070664 0.601848485414 -616.459982546533 -0.667776475869 -616.513605719145 -0.053623172612 -616.515189882857 -0.001584163712 -616.515242423077 -0.000052540221 -616.515253101821 -0.000010678744 -616.515168039396 0.000085062425 -616.515167788185 0.000000251212 -616.515168250871 -0.000000462686 -616.515168272840 -0.000000021969 -616.515168302215 -0.000000029375 -616.515168302884 -0.000000000669 -616.515168302912 -0.000000000028 -616.515168302920 -0.000000000008 -616.515168303 17 6.143179771571e+02 -3.106666059727e+03 1.040915739258e+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. 6.53901561e-01 6.99581304e-01 -1.90922284e-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 6 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 0.013610414 0.019847268 -0.006249270 -0.024882972 -0.029770105 0.010355935 0.005036074 0.000051061 -0.005009844 -0.005595766 -0.000980618 -0.003422519 -0.001022696 0.000527149 0.004217705 0.033862357 -0.000374144 -0.011925996 -0.011305458 -0.011854473 0.005480459 -0.010996810 0.011380772 0.001294949 0.006025508 0.000370382 0.000981836 -0.003707426 0.010258458 -0.001117009 0.003899988 -0.017732302 0.003150784 0.008107609 0.019086854 -0.004237041 0.008023624 0.001675144 -0.002165426 -0.018605423 0.003053818 0.003275797 -0.001944796 -0.004805420 0.004632356 -0.002674653 0.005704234 0.002921066 0.003476237 -0.006173889 -0.000681850 0.003018317 0.005950912 -0.002491177 0.001393432 -0.006443636 -0.004775925 0.000257092 0.004535007 -0.006791196 0.004657654 -0.004420030 -0.000786774 0.004402144 0.004332861 -0.002312800 -0.000491355 -0.004369707 0.005838111 -0.001400111 0.005949683 0.003793162 0.007946648 0.000760424 0.000960747 -0.007351908 -0.002087594 0.001673650 -0.007921058 0.000690836 0.001304193 0.003043186 0.006037306 -0.001676972 -0.003836373 -0.005088375 0.004772823 -0.005023476 -0.006111877 -0.001009775 0.033862357 0.008468942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.526821207723 -616.527042356390 -0.000221148667 -616.527042909876 -0.000000553486 -616.526941882287 0.000101027588 -616.526940568284 0.000001314004 -616.526942241993 -0.000001673709 -616.526942218141 0.000000023852 -616.526942271726 -0.000000053585 -616.526942273957 -0.000000002231 -616.526942274002 -0.000000000045 -616.526942274027 -0.000000000025 -616.526942274 11 6.133634980699e+02 -3.076605905761e+03 1.026485102392e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802814 -18.753384 -10.023313 -9.947606 -9.923648 -9.923016 -9.913343 -9.912464 -9.909667 -9.909523 -9.902656 -9.896159 -9.894532 -9.883557 -1.001610 -0.923160 -0.788162 -0.733304 -0.703045 -0.681344 -0.664796 -0.638916 -0.586189 -0.553566 -0.543283 -0.520166 -0.506067 -0.472967 -0.432774 -0.420539 -0.419340 -0.409833 -0.399994 -0.388674 -0.384033 -0.378177 -0.370132 -0.360164 -0.358007 -0.342906 -0.331411 -0.314933 -0.311327 -0.304265 -0.295033 -0.293831 -0.284724 -0.281854 -0.253157 -0.232094 -0.224150 -0.223618 -0.080708 -0.042521 0.006626 0.045899 0.081989 0.085052 0.095222 0.097424 0.101773 0.118419 0.126142 0.137123 0.154438 0.156526 0.156689 0.159088 0.161851 0.168755 0.175101 0.175566 0.180630 0.185205 0.194084 0.195398 0.200915 0.227920 0.228241 0.229824 0.238599 0.241548 0.253810 0.265725 0.266806 0.270536 0.273541 0.288653 0.294741 0.301610 0.319210 0.321348 0.327195 0.329533 0.339704 0.347027 0.361014 0.369052 0.376626 0.382117 0.384455 0.397801 0.411702 0.417862 0.430457 0.438438 0.448117 0.450575 0.461419 0.466585 0.493471 0.500933 0.527750 0.531453 0.583573 0.597882 0.621200 0.635015 0.649782 0.670556 0.683399 0.711471 0.731381 0.740195 0.759067 0.828098 0.830402 0.848330 0.853105 0.866438 0.904962 0.918936 0.938081 0.953229 0.980292 0.997998 1.016250 1.022976 1.046002 1.053613 1.056814 1.074834 1.082122 1.089494 1.101562 1.114248 1.137282 1.183452 1.188081 1.203466 1.217486 1.273115 1.316257 1.375587 1.423589 1.488921 1.665157 1.744379 22.301762 22.477900 22.509524 22.523611 22.572515 22.582129 22.623025 22.659595 22.669633 22.675428 22.724858 22.782096 41.513224 41.559541 29.116100 29.117175 15.956284 15.958543 15.955619 15.953809 15.954350 15.954369 15.954386 15.954649 15.956735 15.958441 15.958893 15.957698 2.484037 2.816329 1.493998 1.428060 1.502242 1.607991 1.549320 1.576153 1.508784 1.448265 1.623534 1.248353 1.519140 1.433250 1.200387 1.314393 1.284712 1.295538 1.316596 1.942372 1.015202 1.196784 1.422383 1.216287 1.129634 1.257913 1.286652 1.295701 1.279480 1.720127 1.377895 1.497133 1.368250 1.052116 2.263312 1.183244 2.236109 1.583023 1.827500 1.385257 1.918153 2.003398 0.973896 1.017323 1.177084 1.198124 1.631841 0.975456 1.124736 1.268262 1.363168 1.457195 1.430031 1.316497 1.254144 1.246448 1.220113 1.130914 1.104883 1.213364 1.100839 1.268205 1.648521 1.228901 1.493554 1.312489 1.707564 1.460062 1.268852 1.425878 1.629700 1.457874 1.262158 1.296716 1.217143 1.400878 1.865472 1.516414 1.939418 1.231374 1.480456 1.659014 1.881748 1.473540 1.604960 1.901915 1.711751 2.430564 2.077485 1.988617 2.044604 1.830159 1.850752 1.901832 1.810508 2.460566 2.421059 2.177290 1.936829 2.435197 1.900947 2.314492 3.136870 2.343111 2.380551 2.057448 1.609242 2.708986 2.546438 2.502277 2.387781 2.666540 2.619055 2.586982 3.001611 2.878858 2.860395 3.034467 3.037033 2.956010 2.985003 3.058661 2.800198 2.659637 2.507174 3.046372 2.739218 2.688924 2.708941 2.661952 2.807610 2.648832 2.565315 2.719240 2.687397 2.635570 2.708531 2.948846 2.721137 2.816078 2.761001 2.948298 5.056944 5.408698 57.409851 57.412705 57.391397 57.411102 57.408059 57.408620 57.400254 57.383396 57.384225 57.383130 57.398602 57.382139 105.848870 105.840390 6.133634980699D+02 PT1477S 2017-06-16T01:40:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266500 -0.248156 -0.367531 -0.570024 -0.352927 0.540407 -0.425078 -0.426575 -0.700606 0.224689 -0.364106 -0.343625 0.172477 -0.516191 0.213296 0.211512 0.211183 0.209484 0.202806 0.201309 0.247808 0.245824 0.213683 0.213107 0.219391 0.270705 0.271927 0.232788 0.239394 0.239528 0.00000 -9.92302 -9.91334 -9.91246 -9.90967 -9.90952 -9.90266 -9.89616 -9.89453 -9.88356 -1.00161 -0.92316 -0.78816 -0.73330 -0.70304 -0.68134 -0.66480 -0.63892 -0.58619 -0.55357 -0.54328 -0.52017 -0.50607 -0.47297 -0.43277 -0.42054 -0.41934 -0.40983 -0.39999 -0.38867 -0.38403 -0.37818 -0.37013 -0.36016 -0.35801 -0.34291 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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 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 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 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 1.13240 0.85929 0.95050 0.89503 1.02787 1.13213 1.25480 0.23488 0.33159 0.47122 1.13253 0.85916 0.97490 0.85811 1.23017 1.11912 1.02646 0.37911 0.30159 0.37686 1.17434 0.81424 0.72762 0.60968 0.85854 0.91876 0.86648 0.06167 0.21011 0.11528 1.17426 0.81415 0.72111 0.69634 0.86040 0.93095 0.88446 0.08140 0.25164 0.14766 1.17431 0.81430 0.72482 0.60658 0.85555 0.91531 0.87930 0.07136 0.18489 0.11349 1.17446 0.81393 0.76095 0.40178 0.90524 0.91321 0.74183 -0.14448 -0.25604 0.16996 1.17438 0.81402 0.75046 0.55939 0.91659 0.92467 0.77413 0.10111 0.15546 0.24121 1.17438 0.81402 0.74995 0.55730 0.91501 0.92317 0.77763 0.08322 0.15331 0.25192 1.17426 0.81436 0.72474 0.68591 0.90444 0.91533 0.88024 0.20390 0.22772 0.16292 1.17433 0.81394 0.75282 0.46277 0.87716 0.92760 0.81084 -0.06041 -0.20396 0.21124 1.17441 0.81398 0.75409 0.56662 0.92103 0.93644 0.74588 0.08258 0.14017 0.21837 1.17440 0.81398 0.75328 0.56938 0.92353 0.93571 0.74496 0.06665 0.14605 0.21117 1.17462 0.81383 0.80383 0.25009 0.90839 0.79473 0.74346 0.07300 0.09237 0.17405 1.17437 0.81432 0.75152 0.66972 0.68383 0.97917 0.96541 0.06351 0.20111 0.19842 0.51322 0.27920 0.51358 0.28029 0.51295 0.28025 0.51236 0.28163 0.51396 0.28956 0.51393 0.29091 0.51565 0.24682 0.51576 0.24870 0.51071 0.27689 0.51076 0.27765 0.51116 0.27134 0.51079 0.22221 0.51228 0.21944 0.51333 0.25642 0.50977 0.24852 0.50986 0.24856 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 C 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 -0.289707 -0.257996 -0.356711 -0.562378 -0.339907 0.519144 -0.411438 -0.399918 -0.693828 0.233666 -0.353580 -0.339129 0.171627 -0.501385 0.207571 0.206126 0.206794 0.206010 0.196474 0.195161 0.237523 0.235543 0.212400 0.211596 0.217496 0.267002 0.268278 0.230259 0.241719 0.241586 0.00000 6.96932089e-01 6.80534619e-01 -1.56780736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7714 1.7297 -0.3985 2.5077 -74.0953 -82.0159 -86.5073 -9.9864 -1.3811 0.4859 6.7775 -1.1431 -5.6344 -9.9864 -1.3811 0.4859 -89.0402 -4.2871 1.0163 -1.6036 45.5864 -2.2778 -15.2976 -0.3729 -4.6020 -8.7816 -5426.6356 -493.6407 -327.6197 -244.1812 -62.8234 -25.9334 -12.2165 -30.1225 -13.1990 -1089.0183 -1039.2279 -145.2697 29.2169 -4.0715 -1.5155 0 -616.5269423 8.177E-9 1.916E-5 5.038912,-0.8498528,-4.1890592,-7.4246517,-1.0268429,0.361276 C01 [X(C12H16O2)] 0.6969321 0.6805346 -0.1567807 @ -0.000062617 -0.000032132 0.000016095 -0.000019907 -0.000017280 0.000013252 0.000012003 -0.000001049 0.000005048 -0.000032452 -0.000003314 -0.000000705 -0.000000005 0.000002614 0.000019867 0.000033265 -0.000002728 -0.000003824 -0.000040524 0.000001715 0.000012510 -0.000039634 -0.000005071 0.000008274 -0.000004089 0.000000163 -0.000011421 -0.000028563 0.000008415 0.000003239 0.000043584 -0.000025601 -0.000015579 0.000042865 0.000011566 -0.000009062 0.000039060 0.000053045 -0.000023344 0.000077419 0.000029406 -0.000037074 -0.000002057 0.000005499 0.000003532 -0.000000675 0.000000693 -0.000000688 0.000005965 -0.000001979 0.000007993 0.000003787 -0.000006037 0.000002408 0.000000688 -0.000000399 0.000002268 -0.000000059 -0.000004200 0.000000833 0.000008711 0.000002684 0.000004105 0.000010840 -0.000006083 -0.000003693 -0.000004177 0.000006548 0.000005232 0.000000595 0.000002874 0.000002081 -0.000003615 0.000001422 0.000006237 -0.000012849 0.000011194 0.000008166 -0.000010336 -0.000011525 -0.000003789 -0.000001225 -0.000007414 -0.000010924 -0.000008644 -0.000001614 -0.000002284 -0.000007355 -0.000011412 0.000001249 176.12719999999996 AuxInfo=1/0/N:9,14,5,3,4,7,8,11,12,6,10,13,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1CCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s6;s5;;s7s10;s8s10;s1s2s10;s1;s3;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000088630 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:9,14,5,3,4,7,8,11,12,6,10,13,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1CCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s6;s5;;s7s10;s8s10;s1s2s10;s1;s3;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30859.inp" -scrdir="/scratch/" chk=000088630-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 000088630 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 12 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 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 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| 0.000084 0.000032 0.084807 0.031546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.313030e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.2303658641 172 400 172 52 52 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 0 176.12719999999996 AuxInfo=1/0/N:9,14,5,3,4,7,8,11,12,6,10,13,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1CCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s6;s5;;s7s10;s8s10;s1s2s10;s1;s3;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330044 0.000000 7.219100 7.348988 0.000000 6.549841 6.644813 1.556033 0.000000 8.729258 8.860927 1.545232 2.581525 0.000000 5.066848 5.152824 2.554426 1.519346 3.932358 0.000000 4.849089 4.306533 3.434481 2.558947 4.797444 1.420566 0.000000 4.187333 4.890545 3.361247 2.556012 4.738842 1.420938 2.438996 0.000000 9.588769 9.743089 2.571189 3.961384 1.544015 5.125577 5.904483 5.812945 0.000000 2.399134 2.443984 5.136962 4.371551 6.643403 2.852901 2.450076 2.448244 7.614271 0.000000 3.704510 2.899503 4.650504 3.855905 6.098699 2.462186 1.407984 2.819512 7.109152 1.419012 0.000000 2.778888 3.716575 4.597861 3.855795 6.053692 2.465013 2.823585 1.408474 7.033908 1.419419 2.451022 0.000000 1.402499 1.257006 6.573561 5.859056 8.096386 4.340557 3.795081 3.828870 8.999203 1.488342 2.494927 2.548002 0.000000 1.480119 2.718371 8.659097 8.012321 10.179991 6.517424 6.182366 5.667319 10.996828 3.757077 4.925875 4.258854 2.434611 0.000000 7.180402 7.029559 1.108673 2.186909 2.184359 2.784811 3.221601 3.746518 2.807721 5.037937 4.370091 4.773439 6.398586 8.561362 0.000000 6.863984 7.294166 1.108707 2.187039 2.183522 2.780218 3.828630 3.111165 2.802464 5.030101 4.834059 4.286831 6.405674 8.291015 1.774439 0.000000 7.176937 6.967402 2.178830 1.107484 2.799342 2.166874 2.695892 3.428433 4.238990 4.877672 4.087914 4.608098 6.332740 8.604941 2.529499 3.092702 0.000000 6.867122 7.242739 2.177457 1.107913 2.793015 2.166871 3.405834 2.724020 4.230999 4.877069 4.588803 4.107591 6.347659 8.343033 3.091778 2.531217 1.780434 0.000000 9.203009 9.099459 2.178951 2.806700 1.109245 4.220593 4.867389 5.256028 2.183043 6.981215 6.242835 6.553034 8.439569 10.646397 2.536623 3.096361 2.567665 3.117268 0.000000 8.955988 9.303169 2.178741 2.802490 1.109379 4.214136 5.285913 4.820528 2.182463 6.972969 6.573395 6.204723 8.442580 10.428055 3.096822 2.538415 3.119234 2.555996 1.775156 0.000000 5.825668 4.967008 3.534487 2.761560 4.696035 2.178449 1.096735 3.434027 5.791052 3.441960 2.171220 3.920310 4.665365 7.092895 3.144803 4.188803 2.479281 3.722567 4.532190 5.307393 0.000000 4.827480 5.851680 3.406159 2.755539 4.587952 2.178271 3.433735 1.096950 5.623171 3.440332 3.916447 2.170674 4.715169 6.281707 4.049415 2.946307 3.758165 2.531704 5.247190 4.448099 4.341326 0.000000 9.608721 9.554018 2.837869 4.287386 2.198312 5.289138 5.829587 6.088922 1.106219 7.596829 6.977203 7.197238 8.921776 10.969357 2.622139 3.163304 4.464006 4.799737 2.549114 3.108775 5.605110 6.075693 0.000000 9.369320 9.747697 2.836355 4.283054 2.197675 5.282268 6.183702 5.713258 1.106223 7.587499 7.274511 6.878003 8.922951 10.754663 3.169013 2.614755 4.802985 4.452067 3.108707 2.547808 6.250656 5.394756 1.785543 0.000000 10.643930 10.797055 3.535086 4.778868 2.203238 6.064257 6.855532 6.773833 1.105441 8.647916 8.110951 8.042590 10.054019 12.064380 3.823946 3.819287 4.925947 4.916576 2.530543 2.529463 6.669495 6.518456 1.787163 1.787237 0.000000 4.045106 2.559680 5.484159 4.744381 6.885983 3.460627 2.187386 3.914454 7.847090 2.167374 1.095124 3.435095 2.668405 5.027305 5.050793 5.752300 4.803465 5.545082 6.921808 7.446801 2.520235 5.011361 7.598199 8.080481 8.837015 0.000000 2.414533 4.021382 5.397466 4.736761 6.806906 3.458691 3.917115 2.182260 7.718021 2.173248 3.437922 1.093588 2.765624 3.814648 5.652425 4.919063 5.566400 4.824589 7.402576 6.856287 5.013825 2.511580 7.944800 7.433692 8.717179 4.329627 0.000000 2.057042 3.786184 9.112019 8.498846 10.604895 7.051276 6.905369 6.031237 11.391313 4.455821 5.744063 4.651533 3.316677 1.099164 9.106857 8.637155 9.180202 8.720701 11.152062 10.769764 7.879673 6.478862 11.435693 11.059351 12.447631 5.975430 3.968462 0.000000 2.131569 2.693122 8.883387 8.378876 10.424131 6.884772 6.427157 6.144268 11.131504 4.101082 5.123502 4.762559 2.722852 1.103188 8.659316 8.513448 8.956888 8.823434 10.888938 10.771775 7.268916 6.820847 11.002495 10.884295 12.221100 5.084140 4.433143 1.816821 0.000000 2.131395 2.707327 9.190007 8.397258 10.698721 6.891124 6.438463 6.143879 11.614728 4.107776 5.136145 4.760516 2.730842 1.103181 9.093715 8.925305 8.884533 8.719384 11.077935 10.937377 7.282003 6.814925 11.588633 11.451830 12.666767 5.100212 4.422029 1.816630 1.795897 0.000000 C12H16O2 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 0 176.12719999999996 AuxInfo=1/0/N:9,14,5,3,4,7,8,11,12,6,10,13,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1CCCC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s6;s5;;s7s10;s8s10;s1s2s10;s1;s3;s3;s4;s4;s5;s5;s7;s8;s9;s9;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0880709 0.2237534 0.2154304 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= 5933 LenP2D= 19612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.91D-04 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.226196719431 -616.204021641089 0.022175078341 -616.392887898084 -0.188866256995 -616.400534081718 -0.007646183634 -616.498543255467 -0.098009173749 -616.525832465912 -0.027289210445 -616.526757884479 -0.000925418567 -616.526998273914 -0.000240389435 -616.527014492790 -0.000016218877 -616.526947908670 0.000066584120 -616.526947419714 0.000000488956 -616.526948155242 -0.000000735528 -616.526948164048 -0.000000008805 -616.526948178779 -0.000000014731 -616.526948179317 -0.000000000538 -616.526948179353 -0.000000000036 -616.526948179369 -0.000000000016 -616.526948179373 -0.000000000004 -616.526948179 18 6.133634085484e+02 -3.076605813073e+03 1.026485090481e+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=113282512. 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= 6.71D-15 1.08D-09 XBig12= 3.48D+02 1.30D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.04D+02 2.13D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.75D-01 6.58D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 9.33D-05 1.11D-03. 49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 8.92D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 9.47D-13 9.43D-08. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 5.39D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.287 -3.775 126.735 12.618 8.161 87.668 318.689 1.558 268.069 37.792 32.937 141.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1246.700S 2017-06-16T01:45:42.000+02:00 -18.80281 -18.75338 -10.02331 -9.94761 -9.92365 -9.92302 -9.91334 -9.91246 -9.90967 -9.90952 -9.90266 -9.89616 -9.89453 -9.88356 -1.00161 -0.92316 -0.78816 -0.73330 -0.70304 -0.68134 -0.66480 -0.63892 -0.58619 -0.55357 -0.54328 -0.52017 -0.50607 -0.47297 -0.43278 -0.42054 -0.41934 -0.40983 -0.39999 -0.38867 -0.38403 -0.37818 -0.37013 -0.36016 -0.35801 -0.34290 -0.33141 -0.31493 -0.31133 -0.30427 -0.29503 -0.29383 -0.28473 -0.28185 -0.25316 -0.23209 -0.22415 -0.22362 -0.08071 -0.04252 0.00663 0.04590 0.08199 0.08504 0.09522 0.09742 0.10177 0.11842 0.12614 0.13712 0.15443 0.15653 0.15669 0.15909 0.16185 0.16875 0.17510 0.17556 0.18063 0.18521 0.19409 0.19540 0.20092 0.22791 0.22825 0.22982 0.23860 0.24156 0.25381 0.26572 0.26681 0.27054 0.27354 0.28867 0.29473 0.30160 0.31921 0.32136 0.32719 0.32952 0.33971 0.34703 0.36101 0.36905 0.37662 0.38212 0.38443 0.39779 0.41171 0.41786 0.43046 0.43843 0.44813 0.45056 0.46142 0.46658 0.49346 0.50092 0.52774 0.53146 0.58356 0.59787 0.62120 0.63503 0.64978 0.67054 0.68340 0.71147 0.73138 0.74020 0.75907 0.82810 0.83039 0.84834 0.85310 0.86644 0.90497 0.91894 0.93808 0.95323 0.98030 0.99800 1.01626 1.02298 1.04600 1.05360 1.05682 1.07484 1.08213 1.08950 1.10158 1.11425 1.13728 1.18345 1.18809 1.20347 1.21749 1.27312 1.31626 1.37560 1.42359 1.48892 1.66516 1.74438 22.30176 22.47790 22.50952 22.52361 22.57252 22.58213 22.62302 22.65959 22.66963 22.67542 22.72486 22.78210 41.51322 41.55954 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 C 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 -0.289712 -0.257999 -0.356672 -0.562470 -0.339914 0.519004 -0.411340 -0.399852 -0.693826 0.233645 -0.353663 -0.339066 0.171641 -0.501382 0.207570 0.206123 0.206822 0.206038 0.196477 0.195159 0.237494 0.235552 0.212402 0.211597 0.217497 0.267040 0.268267 0.230264 0.241716 0.241588 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 C C C C C C C C C C C C -0.289712 -0.257999 0.057022 -0.149611 0.051721 0.519004 -0.173846 -0.164300 -0.052330 0.233645 -0.086622 -0.070799 0.171641 0.212186 0.00000 -6.93780731e-01 -6.70839201e-01 -2.05071542e-01 2.10287215e+02 -3.77508114e+00 1.26735268e+02 1.26179165e+01 8.16061024e+00 8.76677334e+01 -8.2437 -0.7259 -0.0008 -0.0007 -0.0004 8.0051 23.2872 40.9781 62.7366 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 20.5558 40.7979 62.7315 67.2862 96.2936 110.9778 113.5186 142.0575 170.2976 224.0666 227.5327 279.6640 290.0772 341.2202 376.2211 392.6767 405.8393 470.0755 525.4236 625.6874 633.1896 685.8063 732.8288 746.6484 762.9041 789.7313 813.2120 857.1110 862.5055 904.4075 918.5580 924.4228 985.3218 995.3353 1007.7318 1013.3037 1062.1805 1067.3341 1074.6811 1104.7664 1114.5869 1125.6684 1147.6001 1184.9246 1205.1773 1217.2342 1254.6795 1255.9851 1269.9004 1285.4588 1309.7927 1319.6643 1345.3237 1386.4014 1391.0547 1411.4335 1424.5128 1451.7147 1464.3973 1466.1112 1470.6542 1477.5402 1481.4295 1489.3364 1500.3620 1573.8753 1619.5745 1623.3570 2963.2164 2970.9733 2974.3485 2981.7181 3002.3276 3003.1901 3023.6312 3048.9446 3071.5468 3073.3214 3102.8761 3123.6018 3126.6104 3145.4150 3159.1754 3172.9823 3.6374 4.1474 3.2854 1.7414 1.3922 2.3938 2.4423 3.3350 3.9179 3.1016 1.2212 4.5623 3.9301 2.9660 4.7597 3.2059 2.8700 5.6668 3.0935 5.3416 6.8687 4.2251 1.0741 4.5134 4.7326 1.1784 4.6973 1.6775 1.2873 1.7516 1.5151 3.6669 1.3828 1.3780 4.0091 3.1559 2.0560 2.5230 2.2129 2.1836 1.2637 1.2844 1.4716 1.1273 1.4988 2.3959 3.7715 1.4333 1.2349 1.0705 1.2717 1.4107 1.5580 5.2552 1.2130 3.2416 1.1883 1.0497 1.0519 1.0744 1.0775 1.0422 1.0744 1.0944 2.6541 7.3155 6.3709 9.9231 1.0587 1.0588 1.0369 1.0592 1.0296 1.0992 1.1024 1.1047 1.1008 1.0994 1.1043 1.0896 1.0894 1.1046 1.0952 1.0949 0.0009 0.0041 0.0076 0.0046 0.0076 0.0174 0.0185 0.0397 0.0669 0.0917 0.0372 0.2102 0.1948 0.2035 0.3969 0.2913 0.2785 0.7378 0.5032 1.2321 1.6225 1.1708 0.3399 1.4825 1.6229 0.4330 1.8302 0.7261 0.5642 0.8442 0.7532 1.8463 0.7910 0.8044 2.3988 1.9092 1.3667 1.6934 1.5058 1.5703 0.9250 0.9589 1.1419 0.9325 1.2826 2.0915 3.4980 1.3321 1.1733 1.0422 1.2854 1.4475 1.6614 5.9514 1.3830 3.8048 1.4208 1.3035 1.3291 1.3607 1.3730 1.3405 1.3892 1.4303 3.5202 10.6766 9.8459 15.4072 5.4770 5.5062 5.4049 5.5482 5.4680 5.8408 5.9380 6.0503 6.1187 6.1181 6.2645 6.2638 6.2747 6.4389 6.4400 6.4944 0.3136 0.2676 0.9819 0.1126 1.2269 0.2024 0.2895 1.4613 4.5774 0.5448 0.1545 7.4159 10.8028 5.1817 0.9520 0.3756 0.0159 4.1807 12.5042 1.6168 0.8004 33.4361 7.1860 9.7572 6.1463 0.9651 4.0407 29.3211 3.5247 10.3070 0.1543 4.7218 1.4620 0.2245 0.1587 36.9612 115.8197 6.0957 82.5781 31.2803 0.0646 7.0561 64.2489 43.3462 0.5505 0.0684 279.3577 18.2962 0.8716 1.0284 0.8378 3.0358 0.0745 3.4820 12.0259 12.9137 35.7284 13.6073 11.9945 0.3381 0.6048 12.8860 3.0589 18.8723 10.8878 19.9462 64.7581 224.4385 15.5846 8.0455 38.5949 85.4570 44.2186 2.9225 2.4061 37.8696 83.7933 54.9347 28.0721 16.3043 14.1055 17.0973 6.7526 2.5049 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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