Gaussian 09 GINC-KIMIK2106 CBGUSER 000154793 EM64L-G09RevD.01 1-Sep-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 152.1058 0 1 AuxInfo=1/0/N:8,9,11,6,12,5,10,7,3,4,2,1/CRV:3.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s6;s1s4;s7s9;s2s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32597.inp" -scrdir="/scratch/" chk=000154793.chk nprocshared=8 mem=21GB #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 000154793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 10 12 4 5 6 8 5 7 10 13 14 9 15 16 11 12 17 18 19 11 20 21 22 23 24 1.224 1.2207 1.5137 1.5082 1.5036 1.4975 1.5008 1.4693 1.4774 1.0849 1.0847 1.5344 1.0968 1.0981 1.3452 1.4699 1.0957 1.0954 1.0954 1.5051 1.0969 1.0961 1.103 1.0862 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 5 5 6 3 3 5 5 7 3 3 4 4 13 3 3 3 9 9 15 4 4 11 3 3 3 17 17 18 6 6 6 11 11 20 1 1 4 7 7 9 2 2 7 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 6 8 6 8 8 7 10 7 10 10 13 14 13 14 14 9 15 16 15 16 16 11 12 12 17 18 19 18 19 19 11 20 21 20 21 21 4 22 22 9 23 23 7 24 24 118.8001 118.0992 119.6453 116.4336 113.9148 116.2255 119.0029 120.4543 118.6446 112.8344 118.6432 118.6304 118.5036 118.6692 112.7037 112.3559 111.4164 109.3456 108.8321 108.9434 105.7066 122.8507 121.8269 115.301 110.3382 113.2055 110.3818 106.7939 107.9988 107.9201 113.218 110.136 108.6429 108.381 109.2666 107.0094 121.3452 121.8034 116.8489 121.0079 121.9964 116.9952 122.2641 121.1411 116.5945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 6 6 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 7 7 10 10 3 3 5 5 10 10 3 3 5 5 7 7 3 3 3 15 15 15 16 16 16 4 4 12 12 4 4 11 11 6 6 20 20 21 21 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 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 11 11 7 10 7 10 13 14 13 14 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 13 14 13 14 11 12 11 12 11 12 1 22 1 22 1 22 11 20 21 11 20 21 11 20 21 9 23 9 23 2 24 2 24 7 23 7 23 7 23 2.239 142.3887 -142.6403 -2.4905 -0.4029 -143.4588 143.094 0.0381 -32.1462 -154.5735 88.9458 -101.5081 136.0646 19.5839 114.1325 -8.2948 -124.7754 -159.3057 -39.6903 81.4018 -91.3959 28.2195 149.3116 54.1633 173.7787 -65.1292 3.9548 146.8465 -142.5702 0.3215 16.6941 -165.0673 85.8286 -95.9327 -125.855 52.3837 -81.4171 99.1456 -151.0621 29.5006 59.9959 -119.4414 44.8165 -76.7004 166.3937 168.6936 47.1767 -69.7292 -76.5061 161.9771 45.0712 -2.4205 177.3311 179.2348 -1.0136 1.5856 -178.5826 179.9489 -0.2193 -29.3278 150.9086 93.1701 -86.5935 -150.5541 29.6823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4502 LenP2D= 16221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 8.51D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00277 0.00701 0.01169 0.01259 0.01430 0.01826 0.01950 0.02309 0.02803 0.03114 0.03325 0.03724 0.04253 0.04861 0.05119 0.05622 0.05828 0.05918 0.06251 0.06852 0.07979 0.08427 0.09089 0.09643 0.10429 0.11713 0.13196 0.15267 0.15919 0.15988 0.16051 0.16106 0.16202 0.16347 0.18938 0.19937 0.20182 0.21599 0.22189 0.22260 0.23903 0.24426 0.28063 0.29756 0.31178 0.31447 0.32776 0.33233 0.33529 0.33872 0.33900 0.34034 0.34081 0.34135 0.34212 0.34253 0.34327 0.34902 0.35276 0.35394 0.35470 0.37010 0.55382 0.89739 0.93137 RFO step: Lambda=-3.66004256D-08. 1 2 0.00065669 0.00000048 0.00000046 0.00000009 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.37175 2.38070 2.99118 2.87815 2.91839 2.88880 2.93167 2.83473 2.83222 2.06780 2.07192 2.93822 2.09007 2.08973 2.58565 2.79962 2.09040 2.08504 2.09079 2.85608 2.09902 2.08866 2.11726 2.07827 2.11760 1.98952 2.09301 2.07178 2.08774 1.99166 2.03514 2.04800 2.10110 2.04004 2.01448 2.07686 2.06688 2.03755 2.03010 1.99680 1.96547 1.89997 1.92303 1.91406 1.88950 1.86941 2.11958 2.07659 2.08698 1.91366 1.96885 1.94114 1.87607 1.88162 1.87928 1.92222 1.91559 1.92668 1.91014 1.93115 1.85698 2.17439 2.10695 2.00184 2.11938 2.08450 2.07870 2.17292 2.11250 1.99759 0.00545 2.50265 -2.44744 0.04976 -0.07177 -2.63463 2.50955 -0.05331 -0.66543 -2.79195 1.44607 -1.84401 2.31265 0.26748 1.82830 -0.29822 -2.34339 -2.78953 -0.69940 1.41425 -1.56407 0.52605 2.63971 1.04155 3.13168 -1.03786 0.10459 2.54713 -2.49212 -0.04959 0.39234 -2.74063 1.56173 -1.57124 -2.11720 1.03302 -2.18936 0.94721 2.93905 -0.20756 0.31536 -2.83126 0.96184 -1.14226 3.09945 3.08035 0.97625 -1.06522 -1.16872 3.01037 0.96890 -0.07307 3.10641 3.05984 -0.04386 0.11601 -3.04593 -3.01712 0.10412 -0.60776 2.49607 1.49962 -1.67974 -2.74274 0.36109 0.00000 0.00003 0.00004 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00001 0.00002 -0.00003 0.00009 0.00005 -0.00011 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00001 -0.00005 -0.00001 0.00002 -0.00004 -0.00020 0.00006 0.00011 -0.00003 -0.00014 -0.00005 -0.00003 0.00016 0.00005 -0.00002 -0.00004 -0.00004 0.00008 -0.00004 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00005 -0.00004 -0.00002 0.00002 0.00007 -0.00005 0.00001 -0.00005 0.00003 -0.00002 0.00007 -0.00003 -0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00007 0.00006 -0.00027 -0.00010 -0.00032 -0.00015 0.00006 0.00003 -0.00003 -0.00006 0.00031 0.00034 0.00042 0.00027 0.00030 0.00038 0.00037 0.00040 0.00048 -0.00079 -0.00084 -0.00078 -0.00076 -0.00082 -0.00075 -0.00084 -0.00090 -0.00083 -0.00013 0.00004 -0.00011 0.00006 0.00008 0.00049 0.00000 0.00040 -0.00003 0.00037 -0.00038 -0.00060 -0.00035 -0.00057 -0.00024 -0.00046 -0.00012 -0.00007 -0.00002 -0.00014 -0.00009 -0.00004 -0.00016 -0.00011 -0.00006 0.00009 0.00025 -0.00032 -0.00015 0.00035 0.00018 0.00075 0.00058 -0.00007 -0.00024 -0.00012 -0.00029 -0.00015 -0.00032 0.00001 0.00001 0.00015 0.00004 0.00008 0.00004 -0.00003 -0.00007 -0.00008 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00004 -0.00001 0.00003 0.00000 0.00001 0.00009 0.00001 -0.00005 -0.00002 -0.00001 -0.00013 0.00001 0.00010 0.00005 0.00002 -0.00014 -0.00005 0.00004 -0.00002 0.00003 0.00004 -0.00007 0.00004 -0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00007 0.00008 -0.00009 -0.00005 -0.00001 -0.00005 -0.00012 0.00009 0.00002 0.00001 0.00006 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00003 0.00006 0.00007 -0.00013 -0.00025 -0.00011 -0.00016 -0.00002 0.00010 -0.00011 0.00018 -0.00003 0.00015 0.00024 0.00022 0.00019 0.00028 0.00025 0.00010 0.00019 0.00016 -0.00102 -0.00110 -0.00101 -0.00108 -0.00116 -0.00107 -0.00096 -0.00104 -0.00095 0.00010 -0.00009 0.00011 -0.00008 0.00005 -0.00007 -0.00001 -0.00013 -0.00005 -0.00016 -0.00018 -0.00026 -0.00017 -0.00025 -0.00009 -0.00017 0.00013 0.00021 0.00016 0.00009 0.00018 0.00013 0.00006 0.00015 0.00010 0.00027 0.00003 0.00039 0.00014 -0.00051 -0.00051 -0.00062 -0.00062 -0.00037 -0.00012 -0.00054 -0.00030 -0.00045 -0.00021 0.00000 0.00005 0.00020 0.00003 0.00009 0.00001 0.00006 -0.00002 -0.00019 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00004 0.00011 -0.00004 -0.00007 0.00000 -0.00005 -0.00033 0.00007 0.00021 0.00002 -0.00012 -0.00019 -0.00009 0.00020 0.00002 0.00001 0.00000 -0.00011 0.00012 -0.00005 0.00002 0.00005 -0.00007 -0.00003 0.00007 0.00013 -0.00013 -0.00006 0.00001 0.00002 -0.00018 0.00010 -0.00003 0.00004 0.00004 0.00008 -0.00004 -0.00004 -0.00006 0.00006 0.00001 0.00007 0.00000 -0.00008 -0.00052 -0.00021 -0.00048 -0.00017 0.00016 -0.00008 0.00015 -0.00009 0.00047 0.00059 0.00063 0.00046 0.00058 0.00063 0.00047 0.00059 0.00063 -0.00181 -0.00194 -0.00179 -0.00184 -0.00197 -0.00182 -0.00180 -0.00193 -0.00178 -0.00003 -0.00005 0.00000 -0.00002 0.00013 0.00042 -0.00001 0.00028 -0.00008 0.00021 -0.00056 -0.00086 -0.00053 -0.00082 -0.00033 -0.00063 0.00000 0.00014 0.00014 -0.00005 0.00009 0.00009 -0.00010 0.00004 0.00004 0.00035 0.00028 0.00007 -0.00001 -0.00015 -0.00032 0.00013 -0.00004 -0.00044 -0.00036 -0.00066 -0.00059 -0.00060 -0.00053 2.37176 2.38076 2.99138 2.87819 2.91848 2.88881 2.93172 2.83471 2.83203 2.06776 2.07191 2.93823 2.09007 2.08974 2.58568 2.79964 2.09041 2.08506 2.09080 2.85612 2.09903 2.08865 2.11731 2.07826 2.11760 1.98953 2.09306 2.07189 2.08770 1.99160 2.03514 2.04794 2.10078 2.04010 2.01469 2.07687 2.06676 2.03736 2.03001 1.99700 1.96549 1.89998 1.92304 1.91395 1.88962 1.86936 2.11960 2.07664 2.08691 1.91363 1.96892 1.94127 1.87594 1.88156 1.87929 1.92224 1.91541 1.92678 1.91011 1.93119 1.85702 2.17446 2.10691 2.00180 2.11931 2.08455 2.07871 2.17299 2.11250 1.99751 0.00493 2.50244 -2.44792 0.04959 -0.07161 -2.63471 2.50970 -0.05341 -0.66496 -2.79136 1.44670 -1.84355 2.31324 0.26811 1.82877 -0.29763 -2.34276 -2.79134 -0.70135 1.41246 -1.56591 0.52408 2.63789 1.03975 3.12974 -1.03963 0.10456 2.54707 -2.49212 -0.04962 0.39247 -2.74021 1.56172 -1.57096 -2.11728 1.03323 -2.18992 0.94635 2.93853 -0.20838 0.31503 -2.83189 0.96184 -1.14212 3.09959 3.08031 0.97634 -1.06513 -1.16881 3.01041 0.96893 -0.07272 3.10669 3.05991 -0.04387 0.11585 -3.04626 -3.01700 0.10408 -0.60820 2.49571 1.49895 -1.68033 -2.74334 0.36056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.004016 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.043940e-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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 10 12 4 5 6 8 5 7 10 13 14 9 15 16 11 12 17 18 19 11 20 21 22 23 24 1.2551 1.2598 1.5829 1.5231 1.5443 1.5287 1.5514 1.5001 1.4987 1.0942 1.0964 1.5548 1.106 1.1058 1.3683 1.4815 1.1062 1.1034 1.1064 1.5114 1.1108 1.1053 1.1204 1.0998 1.1206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 5 5 6 3 3 5 5 7 3 3 4 4 13 3 3 3 9 9 15 4 4 11 3 3 3 17 17 18 6 6 6 11 11 20 1 1 4 7 7 9 2 2 7 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 6 8 6 8 8 7 10 7 10 10 13 14 13 14 14 9 15 16 15 16 16 11 12 12 17 18 19 18 19 19 11 20 21 20 21 21 4 22 22 9 23 23 7 24 24 113.9908 119.9208 118.7044 119.6185 114.114 116.6052 117.3416 120.3844 116.8855 115.421 118.9952 118.4234 116.743 116.3161 114.4083 112.6129 108.8601 110.1817 109.6675 108.2606 107.1092 121.4432 118.9798 119.5752 109.6449 112.8065 111.2193 107.4909 107.8091 107.6749 110.1352 109.7551 110.3905 109.4428 110.6468 106.3969 124.5832 120.7191 114.697 121.4314 119.433 119.1007 124.4992 121.0371 114.4533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 6 6 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 7 7 10 10 3 3 5 5 10 10 3 3 5 5 7 7 3 3 3 15 15 15 16 16 16 4 4 12 12 4 4 11 11 6 6 20 20 21 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 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 11 7 10 7 10 13 14 13 14 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 13 14 13 14 11 12 11 12 11 12 1 22 1 22 1 22 11 20 21 11 20 21 11 20 21 9 23 9 23 2 24 2 24 7 23 7 23 7 0.3124 143.3914 -140.2283 2.8508 -4.1122 -150.9534 143.7865 -3.0547 -38.1262 -159.9668 82.8536 -105.6541 132.5053 15.3257 104.7536 -17.0869 -134.2665 -159.8282 -40.0728 81.0305 -89.6147 30.1407 151.2441 59.6764 179.4318 -59.4648 5.9928 145.9396 -142.7882 -2.8414 22.4793 -157.0264 89.4803 -90.0254 -121.3065 59.1878 -125.4412 54.271 168.3954 -11.8924 18.0687 -162.2191 55.1091 -65.4469 177.5854 176.4913 55.9352 -61.0325 -66.9627 172.4812 55.5136 -4.1866 177.9842 175.3162 -2.513 6.6466 -174.5191 -172.8685 5.9658 -34.8221 143.0141 85.9217 -96.2421 -157.1472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:8,9,11,6,12,5,10,7,3,4,2,1/CRV:3.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s6;s1s4;s7s9;s2s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.534076 0.000000 3.247132 4.376745 0.000000 2.358439 2.904607 1.513749 0.000000 3.642306 3.721131 1.508197 1.500782 0.000000 4.317488 5.115187 1.503648 2.597206 2.603662 0.000000 2.952328 2.359339 2.532990 1.469308 2.578088 2.887891 0.000000 3.348711 5.440689 1.497523 2.582519 2.555011 2.515780 3.804978 0.000000 4.240387 4.831286 2.523970 2.918653 3.535743 1.534391 2.482173 3.568711 0.000000 1.224006 2.956820 2.577356 1.477390 2.561407 3.851238 2.454860 2.936090 4.067010 0.000000 3.788689 3.510890 2.899391 2.472422 3.390870 2.537855 1.345227 4.172780 1.505133 3.552422 0.000000 3.491555 1.220746 3.894698 2.568512 3.549393 4.324012 1.469875 5.108532 3.796616 3.045935 2.379132 0.000000 4.539801 3.841869 2.240628 2.232358 1.084919 2.794615 2.781967 3.465418 3.661677 3.462443 3.431145 3.592078 0.000000 3.897851 4.174397 2.240334 2.234056 1.084731 3.506555 3.489810 2.722507 4.551100 2.751110 4.425337 4.280497 1.806139 0.000000 4.893197 6.149567 2.160667 3.490526 3.422257 1.096850 3.908815 2.540957 2.154986 4.563117 3.459295 5.366387 3.692385 4.155935 0.000000 5.139877 5.309806 2.135567 3.086282 2.657527 1.098076 3.250891 3.269316 2.157328 4.488201 2.914276 4.539790 2.423204 3.565539 1.749558 0.000000 4.442918 6.360297 2.140976 3.481447 3.073801 2.735135 4.647474 1.095719 4.033618 3.985660 4.870638 5.996319 3.802198 3.146793 2.418628 3.291579 0.000000 3.167762 5.380296 2.176070 2.776422 2.684061 3.478444 4.181436 1.095425 4.477495 2.668138 4.827685 5.293034 3.713907 2.444326 3.618056 4.129513 1.759019 0.000000 3.157026 5.774582 2.141250 3.024200 3.430405 2.819472 4.030423 1.095359 3.502953 3.160841 4.216216 5.345500 4.332278 3.707933 2.664647 3.786638 1.772606 1.771483 0.000000 4.005991 5.278452 2.916387 3.312283 4.162696 2.171685 3.002932 3.573037 1.096862 4.140314 2.123610 4.278139 4.505345 5.081165 2.412426 3.052756 4.103767 4.484154 3.171352 0.000000 5.319123 5.591407 3.443201 3.917835 4.349653 2.152013 3.321236 4.478803 1.096132 5.135844 2.134408 4.478870 4.259689 5.389755 2.534122 2.378456 4.767357 5.446045 4.424726 1.762960 0.000000 2.034133 3.104458 3.236758 2.207066 2.776665 4.639804 3.254674 3.453520 5.039593 1.102972 4.477525 3.567321 3.650834 2.564251 5.347307 5.137701 4.401048 2.869608 3.865391 5.197748 6.084101 0.000000 4.560137 3.801569 3.981174 3.468443 4.379481 3.476534 2.130220 5.246598 2.220216 4.434147 1.086174 2.581415 4.280712 5.414766 4.328458 3.717903 5.928311 5.901812 5.224826 2.719373 2.415819 5.336179 0.000000 4.340418 2.024679 4.720833 3.534429 4.494401 4.868807 2.197401 5.988150 4.053960 4.067690 2.548946 1.102952 4.395377 5.302807 5.892983 5.026001 6.844222 6.277756 6.137568 4.528580 4.526853 4.645689 2.262422 0.000000 1.3149215 0.9339197 0.7170513 -9.92993 -9.92567 -9.92425 -9.91465 -9.90897 -9.90684 -9.89152 -0.97769 -0.97209 -0.84348 -0.75739 -0.71978 -0.65763 -0.61577 -0.61299 -0.56046 -0.53180 -0.52002 -0.45888 -0.45405 -0.44744 -0.43907 -0.41216 -0.39147 -0.38610 -0.37926 -0.37087 -0.36392 -0.35602 -0.35281 -0.33955 -0.33428 -0.32437 -0.29788 -0.28283 -0.25544 -0.23678 -0.20821 -0.20172 -0.09303 -0.07128 -0.00023 0.06510 0.08163 0.09615 0.09815 0.10593 0.10979 0.11905 0.12421 0.13027 0.14338 0.14926 0.15440 0.16487 0.17306 0.17895 0.19150 0.20266 0.20469 0.22028 0.22382 0.23061 0.25083 0.27122 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.76167 -18.76079 -9.98152 -9.98100 -9.93059 -9.92993 -9.92567 -9.92425 -9.91465 -9.90897 -9.90684 -9.89152 -0.97769 -0.97209 -0.84348 -0.75739 -0.71978 -0.65763 -0.61577 -0.61299 -0.56046 -0.53180 -0.52002 -0.45888 -0.45405 -0.44744 -0.43907 -0.41216 -0.39147 -0.38610 -0.37926 -0.37087 -0.36392 -0.35602 -0.35281 -0.33955 -0.33428 -0.32437 -0.29788 -0.28283 -0.25544 -0.23678 -0.20821 -0.20172 -0.09303 -0.07128 -0.00023 0.06510 0.08163 0.09615 0.09815 0.10593 0.10979 0.11905 0.12421 0.13027 0.14338 0.14926 0.15440 0.16487 0.17306 0.17895 0.19150 0.20266 0.20469 0.22028 0.22382 0.23061 0.25083 0.27122 0.27837 0.28271 0.29466 0.30362 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-0.14939 0.56646 -1.85004 0.98592 -0.39259 -0.56511 -0.88019 -0.28787 -1.29758 -0.89596 0.07326 -0.79680 0.38636 -0.35173 0.71586 -1.98465 0.84016 0.85110 1.47958 0.48102 0.07339 -1.38891 0.81999 -0.09223 -0.07740 -0.06419 0.03352 -0.07224 -0.05978 0.00389 0.03692 0.13969 -0.01913 -0.09684 0.08835 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13250 0.85915 0.97985 0.83749 1.00230 1.28613 1.09536 0.35532 0.42264 0.18713 1.13248 0.85918 0.97621 0.84784 1.27610 1.14536 0.96773 0.36541 0.28125 0.32464 1.17420 0.81405 0.73739 0.39112 0.83724 0.90736 0.89179 -0.09165 -0.05029 0.02436 1.17406 0.81389 0.73237 0.48920 0.88460 0.91001 0.91508 -0.04796 -0.03470 -0.00380 1.17417 0.81422 0.73261 0.63682 0.89795 0.95893 0.85395 0.16686 0.35076 0.10497 1.17423 0.81415 0.72509 0.65210 0.90732 0.87440 0.90974 0.18712 0.10833 0.18301 1.17434 0.81383 0.76012 0.37327 0.90869 0.90321 0.81237 -0.14215 -0.15937 0.14016 1.17419 0.81423 0.72742 0.71301 0.91265 0.89707 0.93045 0.21060 0.18594 0.22882 1.17422 0.81422 0.72672 0.62575 0.86616 0.92031 0.91086 0.07729 0.17580 0.17057 1.17459 0.81379 0.79907 0.49800 0.70190 0.91378 0.88700 0.15555 0.16516 0.08762 1.17446 0.81390 0.75574 0.60105 0.91682 0.92497 0.73580 0.15292 0.13801 0.20961 1.17456 0.81381 0.79572 0.49705 0.92205 0.89453 0.70690 0.13620 0.13676 0.16853 0.51708 0.22723 0.51642 0.22925 0.51731 0.25031 0.51768 0.25545 0.51461 0.26290 0.51617 0.26187 0.51280 0.25112 0.51100 0.23733 0.51678 0.25899 0.51647 0.29785 0.51895 0.23662 0.51900 0.30103 -4.0554 3.1362 -1.2846 5.2851 -76.5068 -65.0473 -74.7966 4.5412 0.9390 6.3600 -4.3899 7.0696 -2.6797 4.5412 0.9390 6.3600 -17.5743 8.7837 -7.3650 7.8378 13.1987 13.3565 -0.8402 9.2216 -7.2882 3.1056 -1273.0830 -773.7813 -363.0876 16.5813 33.6615 -2.1026 23.0486 -8.9771 0.1493 -315.1170 -266.9477 -208.4599 -2.6769 -4.4716 3.0922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,9,11,6,12,5,10,7,3,4,2,1/CRV:3.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s6;s1s4;s7s9;s2s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.266171 0.000000 3.655438 4.434513 0.000000 2.440662 2.937774 1.582866 0.000000 3.777181 3.650461 1.523053 1.551371 0.000000 4.699771 5.096003 1.544343 2.622646 2.638955 0.000000 2.897040 2.428211 2.623436 1.500077 2.647857 2.883427 0.000000 3.986557 5.599031 1.528685 2.693742 2.637789 2.578936 3.922931 0.000000 4.488733 4.931467 2.578578 2.940450 3.624575 1.554839 2.512610 3.561144 0.000000 1.255078 3.152502 2.632658 1.498746 2.599205 3.896643 2.535084 3.034469 4.075273 0.000000 3.845748 3.631124 2.975693 2.502755 3.480878 2.513892 1.368269 4.231478 1.511375 3.605659 0.000000 3.214369 1.259813 3.952942 2.568761 3.533758 4.300010 1.481496 5.227447 3.869598 3.146639 2.463330 0.000000 4.580109 3.657969 2.265552 2.265361 1.094231 2.824501 2.822805 3.553144 3.789449 3.497002 3.528613 3.512142 0.000000 3.979161 4.064619 2.260859 2.262078 1.096410 3.579630 3.544878 2.824727 4.637454 2.738748 4.506658 4.239928 1.841466 0.000000 5.442317 6.168854 2.170843 3.536946 3.421126 1.106015 3.941982 2.575515 2.190512 4.639699 3.469586 5.384387 3.674481 4.196904 0.000000 5.373353 5.109601 2.187748 3.065472 2.692389 1.105837 3.134035 3.398590 2.172075 4.499590 2.795406 4.355710 2.435400 3.673053 1.779266 0.000000 5.083059 6.468775 2.167381 3.589890 3.140049 2.828076 4.762755 1.106191 4.066704 4.080901 4.943563 6.093006 3.878380 3.247205 2.466474 3.480449 0.000000 3.727851 5.559756 2.204964 2.884625 2.792413 3.547224 4.303808 1.103358 4.465659 2.744618 4.888436 5.419983 3.834142 2.575971 3.660330 4.274633 1.781776 0.000000 3.962296 6.017829 2.187537 3.145762 3.521876 2.850860 4.152439 1.106399 3.426317 3.305952 4.244155 5.508762 4.418477 3.819808 2.696562 3.866157 1.787854 1.784040 0.000000 4.247183 5.387507 2.873610 3.233240 4.145737 2.195172 3.003044 3.430569 1.110753 4.018781 2.153053 4.358639 4.548486 5.038026 2.501882 3.091291 4.030874 4.303206 2.959951 0.000000 5.544734 5.733575 3.532260 3.989149 4.520728 2.199244 3.390356 4.469409 1.105272 5.171690 2.164238 4.597245 4.502302 5.563957 2.541464 2.484329 4.800889 5.446827 4.297455 1.774408 0.000000 2.065715 3.850699 2.932323 2.214668 2.704571 4.405598 3.509205 2.946882 4.886406 1.120404 4.588404 4.078424 3.704096 2.391281 5.012680 4.976660 3.883249 2.278220 3.400918 4.824134 5.983603 0.000000 4.548022 3.917058 4.066103 3.499737 4.462743 3.458262 2.135553 5.322456 2.260651 4.501884 1.099775 2.660991 4.360101 5.491051 4.349709 3.573272 6.014767 5.979327 5.276789 2.841886 2.463235 5.538464 0.000000 4.021029 2.073305 4.801680 3.545121 4.523737 4.862261 2.196584 6.108668 4.139142 4.146780 2.628701 1.120585 4.381341 5.306679 5.929782 4.859106 6.954870 6.401264 6.282971 4.643896 4.657393 5.138150 2.340380 0.000000 1.2937772 0.8786458 0.6880388 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4487 LenP2D= 16095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.98D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.670130971285 -537.752595900753 -0.082464929468 -537.840804767738 -0.088208866985 -537.325321631773 0.515483135965 -537.874935953732 -0.549614321959 -537.922914600857 -0.047978647125 -537.924526834271 -0.001612233414 -537.924626473239 -0.000099638968 -537.924638745492 -0.000012272253 -537.924641714097 -0.000002968605 -537.924700401832 -0.000058687735 -537.924700493530 -0.000000091699 -537.924700472863 0.000000020668 -537.924700532142 -0.000000059279 -537.924700538196 -0.000000006054 -537.924700538366 -0.000000000170 -537.924700538399 -0.000000000033 -537.924700538378 0.000000000021 -537.924700538 18 5.362547614825e+02 -2.685239148066e+03 8.956968508568e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59552440e+00 1.23388409e+00 -5.05409914e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006359345 -0.008964538 0.048467283 0.038666134 -0.046493990 -0.023201027 -0.018434433 -0.012403003 -0.002722093 0.013140263 0.005231395 -0.002686925 0.000396563 0.003138748 -0.025644937 0.000666582 0.013023470 -0.001719731 0.018526512 0.016139395 0.001920310 -0.007506976 -0.008172075 0.005644124 0.001615889 0.009502247 -0.000964301 0.001930116 -0.005151170 -0.024489163 -0.026052790 0.009573724 0.006982477 -0.028085018 0.019797412 0.011334866 0.001446806 0.005796646 -0.003939329 0.000375593 -0.008474250 -0.001211722 -0.004593129 -0.003289482 0.002215330 0.000607769 0.004186814 -0.004331151 -0.006372249 0.000614519 -0.002487771 0.003359104 -0.005514604 0.000135112 -0.001607962 -0.001931737 0.007488157 -0.001963164 -0.001856915 0.008196897 -0.002496657 0.006890298 0.003166666 0.001198117 -0.007399568 -0.006816087 0.007224220 0.005117639 0.000859635 0.001599365 0.010639027 0.003803379 0.048467283 0.013243495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.941847249490 -537.941858216329 -0.000010966839 -537.941857932628 0.000000283701 -537.941858299443 -0.000000366815 -537.941858350974 -0.000000051531 -537.941858356696 -0.000000005722 -537.941858356949 -0.000000000254 -537.941858356965 -0.000000000015 -537.941858356976 -0.000000000011 -537.941858357 9 5.352981089572e+02 -2.657337948855e+03 8.823470397752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 2818572288 MDV= 2763987447 LenX= 2763987447 LenY= 2763966270 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= 10440 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 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 -18.758552 -18.758357 -9.984822 -9.981597 -9.947550 -9.937582 -9.937506 -9.930094 -9.924445 -9.921399 -9.920385 -9.905569 -0.952541 -0.946621 -0.828850 -0.751414 -0.713888 -0.657922 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2.615788 1.927802 2.177129 2.566832 1.964984 2.124152 2.321267 2.246240 2.114615 1.930919 2.287311 2.027390 2.241479 2.565752 2.405691 2.531298 2.554459 2.785730 2.766218 2.999414 2.916193 2.967244 2.912928 2.990283 2.975478 3.059377 2.878873 2.694508 2.704827 2.722439 2.641487 2.675650 2.768364 2.753336 2.815622 2.907043 2.713255 2.922503 2.730635 2.801573 5.088314 5.126574 57.419949 57.410702 57.407512 57.399623 57.399323 57.394905 57.392143 57.380712 57.398778 57.388309 105.842746 105.844739 5.352981089572D+02 PT1464.100S Fri Sep 1 01:19:32 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.157875 -0.176212 0.364437 0.167254 -0.691252 -0.535488 0.415519 -0.794379 -0.461900 -0.196477 -0.423277 -0.246107 0.255686 0.254329 0.232384 0.226872 0.222495 0.221956 0.236080 0.251664 0.224225 0.185673 0.244429 0.179964 0.00000 -9.93758 -9.93751 -9.93009 -9.92444 -9.92140 -9.92039 -9.90557 -0.95254 -0.94662 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22.51569 22.53639 22.58397 22.60688 22.64282 22.66181 22.67835 22.71502 41.53788 41.54422 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 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 -18.75855 -18.75836 -9.98482 -9.98160 -9.94755 -9.93758 -9.93751 -9.93009 -9.92444 -9.92140 -9.92039 -9.90557 -0.95254 -0.94662 -0.82885 -0.75141 -0.71389 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13257 0.85911 0.98196 0.85295 0.98819 1.35061 1.01939 0.29368 0.44502 0.25747 1.13257 0.85911 0.98056 0.86336 1.25283 1.13034 0.97086 0.37731 0.31001 0.31687 1.17434 0.81406 0.73433 0.45658 0.80321 0.88794 0.88404 -0.05854 -0.06347 0.02985 1.17421 0.81394 0.72598 0.55162 0.86112 0.89409 0.88648 -0.03882 -0.00251 0.01892 1.17426 0.81424 0.73483 0.64588 0.87548 0.95606 0.83985 0.15763 0.33132 0.10938 1.17431 0.81417 0.72494 0.66925 0.90588 0.85863 0.89331 0.19523 0.10384 0.16627 1.17439 0.81392 0.75798 0.40592 0.90033 0.89112 0.80352 -0.14533 -0.14049 0.13389 1.17423 0.81428 0.72508 0.72465 0.90191 0.89511 0.91989 0.20267 0.18966 0.22080 1.17426 0.81425 0.72564 0.64295 0.86024 0.92006 0.89600 0.09265 0.18973 0.15180 1.17466 0.81387 0.79653 0.47945 0.73290 0.94758 0.79203 0.13389 0.15629 0.12001 1.17450 0.81394 0.75614 0.60283 0.90814 0.91671 0.73170 0.12702 0.13787 0.20614 1.17463 0.81388 0.79240 0.51247 0.90324 0.86721 0.71692 0.13382 0.14180 0.16780 0.51154 0.22888 0.51112 0.23645 0.51346 0.26401 0.51384 0.25934 0.50923 0.26827 0.51166 0.27406 0.50884 0.26372 0.50540 0.25345 0.51264 0.26110 0.51234 0.33607 0.51295 0.25203 0.51141 0.32377 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.180944 -0.193822 0.337650 0.114973 -0.638936 -0.505821 0.404752 -0.768300 -0.467589 -0.147191 -0.374984 -0.224165 0.259573 0.252421 0.222531 0.226818 0.222494 0.214276 0.227436 0.241158 0.226254 0.151591 0.235010 0.164814 0.00000 -2.23465581e+00 1.14429768e+00 -3.08751543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6799 2.9085 -0.7848 6.4294 -79.8184 -64.3708 -74.4650 6.3633 0.2115 5.5270 -6.9337 8.5140 -1.5802 6.3633 0.2115 5.5270 -34.4866 4.0292 -0.7170 -0.1870 15.0867 14.4793 -9.1799 6.0949 -3.0817 5.6696 -1343.6303 -774.4290 -372.8444 23.4895 40.8764 12.0812 15.4345 -10.3909 -11.0503 -336.6252 -295.9260 -207.9045 4.3680 -9.3833 7.7324 0 -537.9418584 9.746E-9 1.935E-5 -5.1550481,6.3299187,-1.1748706,4.7309895,0.1572529,4.1091693 C01 [X(C10H12O2)] -2.2346558 1.1442977 -0.3087515 @ 0.000007774 -0.000003861 0.000001433 0.000020561 -0.000011039 -0.000017186 -0.000038947 -0.000033460 -0.000016066 0.000092899 -0.000014397 0.000030369 0.000016296 0.000016493 -0.000016864 -0.000015882 -0.000003366 -0.000008131 -0.000027043 -0.000028600 -0.000025834 0.000019691 0.000019182 0.000011122 -0.000018297 0.000027428 0.000020315 -0.000017971 0.000049943 -0.000005597 0.000025160 0.000027958 0.000008031 -0.000003973 0.000008739 0.000005457 -0.000002424 0.000002013 0.000013531 -0.000000437 -0.000010528 0.000011548 -0.000005389 -0.000000288 0.000006187 -0.000011171 -0.000002716 -0.000004772 -0.000010494 -0.000004486 0.000011337 -0.000009494 -0.000011304 -0.000008080 0.000006379 -0.000014430 0.000008760 -0.000003414 -0.000019153 -0.000005925 0.000001633 -0.000004912 0.000007388 -0.000002263 -0.000014679 -0.000009169 -0.000011745 0.000006417 -0.000011802 -0.000011452 0.000019045 -0.000006054 152.1058 AuxInfo=1/0/N:8,9,11,6,12,5,10,7,3,4,2,1/CRV:3.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s6;s1s4;s7s9;s2s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000154793 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:8,9,11,6,12,5,10,7,3,4,2,1/CRV:3.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s6;s1s4;s7s9;s2s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8281.inp" -scrdir="/scratch/" chk=000154793-Freq.chk nprocshared=8 mem=21GB #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 000154793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000179 0.000049 0.009649 0.002618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.249608e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.7509795316 144 336 144 44 44 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 24 24 24 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 0 152.1058 AuxInfo=1/0/N:8,9,11,6,12,5,10,7,3,4,2,1/CRV:3.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s6;s1s4;s7s9;s2s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.266171 0.000000 3.655438 4.434513 0.000000 2.440662 2.937775 1.582865 0.000000 3.777180 3.650461 1.523052 1.551370 0.000000 4.699770 5.096003 1.544343 2.622645 2.638954 0.000000 2.897040 2.428211 2.623435 1.500076 2.647856 2.883427 0.000000 3.986557 5.599031 1.528685 2.693742 2.637789 2.578936 3.922931 0.000000 4.488732 4.931466 2.578577 2.940449 3.624574 1.554839 2.512610 3.561145 0.000000 1.255078 3.152502 2.632658 1.498747 2.599205 3.896644 2.535084 3.034469 4.075273 0.000000 3.845748 3.631123 2.975692 2.502755 3.480877 2.513892 1.368269 4.231478 1.511374 3.605659 0.000000 3.214368 1.259813 3.952942 2.568761 3.533758 4.300010 1.481497 5.227447 3.869597 3.146639 2.463329 0.000000 4.580109 3.657969 2.265552 2.265361 1.094231 2.824500 2.822804 3.553144 3.789448 3.497002 3.528613 3.512142 0.000000 3.979162 4.064619 2.260859 2.262079 1.096411 3.579630 3.544877 2.824727 4.637454 2.738748 4.506658 4.239929 1.841466 0.000000 5.442316 6.168853 2.170843 3.536946 3.421125 1.106015 3.941981 2.575515 2.190512 4.639699 3.469586 5.384386 3.674481 4.196905 0.000000 5.373353 5.109600 2.187748 3.065472 2.692389 1.105837 3.134034 3.398590 2.172074 4.499590 2.795405 4.355710 2.435400 3.673054 1.779266 0.000000 5.083058 6.468775 2.167382 3.589890 3.140048 2.828076 4.762754 1.106191 4.066704 4.080901 4.943563 6.093006 3.878381 3.247206 2.466474 3.480450 0.000000 3.727851 5.559756 2.204964 2.884625 2.792413 3.547223 4.303808 1.103358 4.465659 2.744618 4.888436 5.419983 3.834142 2.575971 3.660330 4.274633 1.781775 0.000000 3.962296 6.017829 2.187537 3.145762 3.521876 2.850859 4.152438 1.106399 3.426317 3.305952 4.244154 5.508761 4.418477 3.819809 2.696561 3.866158 1.787854 1.784040 0.000000 4.247183 5.387507 2.873610 3.233240 4.145737 2.195173 3.003044 3.430569 1.110754 4.018781 2.153053 4.358639 4.548485 5.038026 2.501882 3.091290 4.030874 4.303206 2.959951 0.000000 5.544734 5.733575 3.532260 3.989149 4.520728 2.199244 3.390356 4.469410 1.105273 5.171691 2.164238 4.597245 4.502302 5.563958 2.541463 2.484329 4.800889 5.446827 4.297455 1.774408 0.000000 2.065715 3.850699 2.932322 2.214668 2.704570 4.405598 3.509205 2.946882 4.886405 1.120404 4.588404 4.078424 3.704096 2.391281 5.012680 4.976660 3.883249 2.278220 3.400918 4.824134 5.983603 0.000000 4.548021 3.917058 4.066102 3.499736 4.462743 3.458262 2.135553 5.322455 2.260650 4.501884 1.099775 2.660991 4.360101 5.491051 4.349708 3.573272 6.014766 5.979327 5.276789 2.841885 2.463235 5.538464 0.000000 4.021029 2.073305 4.801680 3.545121 4.523737 4.862261 2.196585 6.108668 4.139142 4.146780 2.628701 1.120586 4.381341 5.306680 5.929782 4.859105 6.954870 6.401265 6.282971 4.643895 4.657393 5.138150 2.340380 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:8,9,11,6,12,5,10,7,3,4,2,1/CRV:3.3,5.3,7.3,8.3,11.1,12.1/rA:24O1O1CCCCC3CCC3C3C3HHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s3;s6;s1s4;s7s9;s2s7;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2937773 0.8786459 0.6880389 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= 4656 NPrTT= 23724 LenC2= 4487 LenP2D= 16095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.98D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.698781598154 -537.768850511807 -0.070068913652 -537.835827268847 -0.066976757040 -537.424454891431 0.411372377416 -537.910005067571 -0.485550176140 -537.939447601436 -0.029442533865 -537.941724065974 -0.002276464538 -537.941793766768 -0.000069700794 -537.941807714489 -0.000013947722 -537.941810048408 -0.000002333919 -537.941850361304 -0.000040312896 -537.941850618733 -0.000000257429 -537.941850566487 0.000000052246 -537.941850645496 -0.000000079009 -537.941850656415 -0.000000010919 -537.941850656488 -0.000000000073 -537.941850656536 -0.000000000048 -537.941850656540 -0.000000000003 -537.941850656540 0.000000000000 -537.941850657 19 5.352981651749e+02 -2.657338110262e+03 8.823471148993e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 2818572288 MDV= 2763987207 LenX= 2763987207 LenY= 2763966030 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033380. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.27D+02 8.83D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 9.42D+01 1.25D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 3.22D-01 5.36D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 1.70D-04 1.15D-03. 42 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.59D-08 1.25D-05. 3 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 1.36D-12 9.52D-08. 1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 7.58D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.77D-15 Solved reduced A of dimension 334 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.018 8.493 109.751 -1.437 -8.867 89.327 232.601 50.378 202.239 -7.903 -33.027 177.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT723.500S Fri Sep 1 01:21:22 2017 -18.75855 -18.75836 -9.98482 -9.98160 -9.94755 -9.93758 -9.93750 -9.93009 -9.92444 -9.92140 -9.92039 -9.90557 -0.95254 -0.94662 -0.82885 -0.75141 -0.71389 -0.65792 -0.61532 -0.60794 -0.55686 -0.53587 -0.51543 -0.45531 -0.45136 -0.43832 -0.43076 -0.41014 -0.39044 -0.38226 -0.37556 -0.36650 -0.36061 -0.35100 -0.34857 -0.34163 -0.33410 -0.32668 -0.30522 -0.27780 -0.26007 -0.23571 -0.20261 -0.20199 -0.09950 -0.07146 -0.00563 0.06250 0.07434 0.08106 0.08981 0.09353 0.09827 0.10916 0.11202 0.12201 0.13124 0.14418 0.14990 0.15221 0.16416 0.17749 0.18179 0.19288 0.20403 0.21043 0.21400 0.22735 0.24580 0.26269 0.27159 0.27711 0.28455 0.29481 0.30100 0.30318 0.33290 0.33757 0.34382 0.36128 0.36908 0.37100 0.38478 0.40262 0.40402 0.41559 0.42872 0.43451 0.45648 0.46836 0.48326 0.49146 0.50569 0.51735 0.53687 0.54272 0.54964 0.57491 0.59384 0.62090 0.65567 0.68352 0.72391 0.74681 0.77268 0.79813 0.82238 0.86092 0.86935 0.87767 0.89982 0.92031 0.93932 0.95580 0.97216 0.99757 1.04400 1.06931 1.07484 1.09088 1.10982 1.15132 1.16945 1.19995 1.21586 1.23143 1.24649 1.27988 1.28850 1.40186 1.69737 1.70691 22.31482 22.50838 22.51569 22.53639 22.58397 22.60689 22.64282 22.66181 22.67835 22.71502 41.53788 41.54422 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.180945 -0.193824 0.337576 0.115071 -0.638999 -0.505754 0.404814 -0.768266 -0.467532 -0.147226 -0.375013 -0.224149 0.259577 0.252414 0.222519 0.226812 0.222482 0.214268 0.227422 0.241116 0.226226 0.151596 0.235006 0.164808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.180945 -0.193824 0.337576 0.115071 -0.127008 -0.056424 0.404814 -0.104094 -0.000190 0.004370 -0.140006 -0.059340 0.00000 2.24413888e+00 1.09890749e+00 3.92976908e-01 1.24018237e+02 8.49311774e+00 1.09750698e+02 -1.43654167e+00 -8.86727029e+00 8.93274688e+01 0.0002 0.0006 0.0008 3.1978 8.8296 10.1460 84.4400 87.1126 121.5654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 84.4295 87.0986 121.5622 139.7745 166.7568 178.4553 199.4892 278.9007 312.0556 347.3481 377.3690 385.7265 414.9151 451.1079 509.0248 525.0435 595.9937 625.2653 709.4735 717.0198 805.5037 837.9056 883.5376 897.9938 922.3853 941.2028 965.6973 979.4170 989.1238 1001.9745 1056.3014 1064.2046 1077.1001 1094.7266 1145.6037 1167.7530 1205.4432 1233.6164 1273.8128 1299.3310 1338.8478 1351.0551 1365.9154 1382.8436 1397.0474 1417.7138 1451.1988 1453.3097 1471.7300 1476.2392 1480.4822 1600.6540 1622.1771 1645.1731 2864.2684 2866.3879 2965.9193 2977.0338 2994.8990 3042.3279 3056.2512 3061.4897 3082.7759 3088.1697 3103.3894 3188.8635 6.8493 4.1052 3.8090 4.7799 3.8267 1.7025 1.5632 2.1882 2.1023 3.0988 2.2120 3.2147 3.7463 3.0582 3.9150 3.4941 4.2401 4.5178 2.6412 3.1411 3.6515 1.3169 2.0328 2.3228 1.3034 1.5627 2.0557 1.8267 1.7446 1.9822 1.3742 1.8034 2.2742 2.0640 1.3712 3.1365 1.4909 1.8092 2.3039 1.4157 2.3636 1.6082 1.6382 1.2652 1.2473 1.8320 1.1057 1.1569 1.0874 1.0718 1.0825 8.4983 8.6547 7.2876 1.0851 1.0847 1.0660 1.0372 1.0608 1.0933 1.1039 1.0991 1.0586 1.0966 1.0915 1.1150 0.0288 0.0183 0.0332 0.0550 0.0627 0.0319 0.0367 0.1003 0.1206 0.2203 0.1856 0.2818 0.3800 0.3667 0.5977 0.5675 0.8874 1.0406 0.7833 0.9515 1.3959 0.5448 0.9350 1.1036 0.6534 0.8156 1.1295 1.0324 1.0056 1.1725 0.9034 1.2034 1.5545 1.4574 1.0603 2.5199 1.2764 1.6221 2.2026 1.4082 2.4962 1.7295 1.8008 1.4255 1.4343 2.1695 1.3720 1.4397 1.3877 1.3761 1.3979 12.8285 13.4184 11.6214 5.2450 5.2507 5.5247 5.4161 5.6057 5.9620 6.0753 6.0693 5.9274 6.1614 6.1935 6.6804 1.6585 5.5738 0.5610 1.5964 12.2792 7.2070 3.8287 2.2478 3.5712 4.2480 2.9123 2.2150 2.6541 1.0907 2.0180 2.0442 5.0865 6.6377 29.5295 17.6313 28.5901 21.9180 5.8923 20.4012 8.0050 12.8685 16.7143 2.8340 3.7983 2.6535 5.9168 1.3887 0.2729 30.7557 8.5685 13.3972 3.5167 36.1813 14.7965 0.9166 10.2871 7.6372 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