Gaussian 09 GINC-KIMIK2080 CBGUSER 000041081 EM64L-G09RevD.01 9-May-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 232.1027999999999 0 1 AuxInfo=1/0/N:17,16,15,11,10,14,13,12,9,8,4,7,6,5,3,2,1/CRV:4.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:31OOOO1O1O1O1CCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s5;s2s6;s3s7;s12;s13;s14;s8;s9;s10;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29040.inp" -scrdir="/scratch/" chk=000041081.chk nprocshared=4 mem=3GB #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 000041081 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 17 17 17 8 12 9 13 10 14 11 12 13 14 9 10 18 11 19 20 21 22 15 16 17 23 24 25 26 27 28 29 30 31 1.43 1.364 1.4199 1.3682 1.4245 1.3664 1.2273 1.2235 1.2235 1.2236 1.5302 1.5254 1.0985 1.5158 1.0975 1.0947 1.0973 1.1036 1.4988 1.4987 1.4986 1.093 1.0929 1.0938 1.0929 1.0929 1.0936 1.0938 1.0929 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 20 4 4 9 1 1 5 2 2 6 3 3 7 12 12 12 23 23 24 13 13 13 26 26 27 14 14 14 29 29 30 1 2 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 14 9 10 18 10 18 18 8 11 19 11 19 19 8 20 21 20 21 21 9 22 22 5 15 15 6 16 16 7 17 17 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.4813 115.8708 115.6943 108.6551 109.1565 108.4867 113.2516 107.2775 109.8958 109.6443 108.5554 108.4391 113.1025 109.5579 107.4192 108.7128 108.3981 110.0373 111.7656 110.6232 107.2712 124.2122 120.5175 115.138 126.3776 109.5662 124.0562 125.9896 109.9569 124.0535 126.1659 109.7819 124.0522 109.7924 109.8312 109.363 110.6606 108.5685 108.5921 109.782 109.7872 109.3901 110.6457 108.607 108.5977 109.3764 109.8036 109.8128 108.5773 108.5889 110.6492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 13 13 13 9 9 14 14 14 10 10 1 1 1 10 10 10 18 18 18 1 1 1 9 9 9 18 18 18 2 2 8 8 19 19 1 1 1 5 5 5 2 2 2 6 6 6 3 3 3 7 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 12 12 9 9 9 13 13 10 10 10 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 10 18 5 15 8 11 19 6 16 8 20 21 7 17 2 11 19 2 11 19 2 11 19 3 20 21 3 20 21 3 20 21 4 22 4 22 4 22 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 31 -177.4958 58.5613 -61.1748 29.9966 -150.0294 -175.9902 60.0031 -56.4063 -0.0056 179.9782 179.994 58.308 -58.7155 0.0024 179.9735 -65.9395 55.3673 175.1647 55.5285 176.8353 -63.3673 176.9641 -61.7292 58.0683 179.553 -60.8391 58.6223 58.3672 177.975 -62.5635 -61.5849 58.0229 177.4844 34.1534 -150.0229 -87.7659 88.0578 151.2179 -32.9584 60.9406 -60.9572 179.9656 -119.0846 119.0175 -0.0597 61.0471 -60.7969 -179.8708 -118.9688 119.1872 0.1133 -179.8377 -60.7871 61.0919 0.1342 119.1848 -118.9362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7660 LenP2D= 24791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.67D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00074 0.00278 0.00393 0.00593 0.00724 0.00822 0.00991 0.01248 0.02213 0.02792 0.02933 0.03795 0.04067 0.04208 0.04394 0.04709 0.05085 0.05379 0.05463 0.05791 0.06774 0.07022 0.07293 0.07347 0.07487 0.07519 0.07635 0.07671 0.09133 0.11292 0.13450 0.15337 0.15630 0.15971 0.16010 0.16039 0.16159 0.16339 0.16404 0.16521 0.16585 0.17473 0.17528 0.19516 0.21263 0.21568 0.23763 0.24641 0.24812 0.25033 0.25272 0.26557 0.27020 0.27767 0.28706 0.29856 0.31174 0.31968 0.32650 0.32810 0.33339 0.33646 0.33883 0.33940 0.34136 0.34327 0.34349 0.34385 0.34423 0.34454 0.34486 0.34502 0.34584 0.34672 0.35003 0.40612 0.41294 0.44126 0.46017 0.49436 0.50797 0.52596 0.88577 0.91915 0.93653 0.94007 RFO step: Lambda=-1.57551856D-07. 1 2 3 0.00116697 0.00000108 0.00000000 0.00000103 0.00000014 0.00000014 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 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 2.82101 2.66881 2.77934 2.66733 2.80408 2.67014 2.35459 2.36145 2.36509 2.36237 2.89528 2.90619 2.09205 2.89487 2.10497 2.08236 2.08373 2.11807 2.85171 2.84306 2.84863 2.08777 2.08330 2.07739 2.07977 2.08991 2.07860 2.07959 2.09070 2.07912 2.02930 2.03284 2.04632 1.87719 1.87913 1.89033 1.98194 1.91262 1.91985 1.92665 1.92496 1.89076 1.94971 1.88938 1.88050 1.87471 1.87162 1.91964 1.92073 1.93920 1.93575 2.17650 2.12636 1.97943 2.13952 1.92219 2.22144 2.13635 1.92712 2.21884 2.14391 1.92629 2.21248 1.91395 1.92983 1.91553 1.87119 1.90587 1.92686 1.93642 1.88740 1.91722 1.89174 1.93270 1.89718 1.91756 1.88425 1.94353 1.89021 1.93345 1.89321 -2.57836 1.56278 -0.51260 0.00756 -3.12653 -2.24869 1.87151 -0.18273 0.02215 3.12180 -2.20272 2.01642 -0.09012 -0.05603 3.05334 -1.21103 0.93761 3.00535 0.86631 3.01494 -1.20050 3.02082 -1.11373 0.95401 3.08287 -1.16830 0.98262 1.00665 3.03866 -1.09360 -1.14391 0.88810 3.03902 -0.34476 2.84158 -2.49435 0.69199 1.71580 -1.38104 1.23398 -0.82577 -2.95560 -1.89967 2.32376 0.19394 0.60333 -1.46913 2.74606 -2.58268 1.62805 -0.43995 2.65125 -1.57396 0.50249 -0.52413 1.53383 -2.67289 0.00001 0.00006 -0.00012 0.00006 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 0.00004 0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00002 -0.00004 0.00003 -0.00003 0.00005 -0.00005 -0.00004 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00006 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00003 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00004 0.00002 -0.00011 0.00007 0.00004 -0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00008 0.00007 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00007 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00005 0.00005 -0.00005 0.00007 -0.00003 -0.00007 0.00007 0.00002 -0.00005 0.00002 0.00016 0.00002 0.00000 -0.00015 -0.00004 -0.00003 0.00005 0.00009 -0.00011 0.00004 -0.00008 0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00004 -0.00013 0.00016 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00018 -0.00035 0.00000 0.00001 0.00017 -0.00003 -0.00004 0.00015 -0.00005 -0.00003 -0.00011 0.00008 -0.00024 -0.00016 -0.00021 -0.00009 -0.00012 -0.00137 -0.00138 -0.00130 0.00030 0.00000 0.00051 0.00044 0.00038 -0.00030 0.00002 -0.00022 -0.00022 -0.00039 -0.00021 -0.00021 -0.00038 -0.00019 -0.00019 -0.00035 -0.00039 -0.00039 -0.00036 -0.00032 -0.00033 -0.00030 -0.00037 -0.00038 -0.00035 -0.00011 0.00003 -0.00007 0.00007 0.00000 0.00015 0.00012 0.00012 0.00012 0.00009 0.00009 0.00009 -0.00102 -0.00093 -0.00068 -0.00135 -0.00125 -0.00101 -0.00324 -0.00320 -0.00303 -0.00291 -0.00287 -0.00270 0.00001 0.00011 -0.00027 0.00010 -0.00006 -0.00002 -0.00001 -0.00003 -0.00003 -0.00005 0.00001 -0.00002 -0.00001 0.00014 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00012 0.00013 -0.00002 0.00003 -0.00012 0.00009 -0.00010 0.00015 -0.00014 -0.00010 0.00016 0.00003 -0.00007 0.00003 -0.00004 0.00004 0.00010 0.00005 -0.00013 0.00003 -0.00009 -0.00005 0.00005 -0.00007 0.00002 -0.00005 0.00010 -0.00008 0.00004 0.00004 -0.00004 -0.00003 0.00006 0.00004 -0.00002 -0.00003 -0.00019 -0.00006 0.00023 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00007 -0.00033 0.00022 0.00004 0.00029 -0.00017 0.00009 0.00002 -0.00013 0.00023 -0.00021 0.00001 -0.00089 -0.00083 -0.00089 -0.00006 0.00013 -0.00008 -0.00001 0.00001 0.00034 0.00016 -0.00038 -0.00040 -0.00051 0.00012 -0.00039 0.00052 0.00059 0.00042 0.00060 0.00067 0.00050 0.00052 0.00059 0.00042 -0.00015 -0.00011 -0.00001 -0.00008 -0.00005 0.00006 -0.00004 -0.00001 0.00010 -0.00025 -0.00014 -0.00028 -0.00017 -0.00018 -0.00008 0.00031 0.00030 0.00028 0.00051 0.00050 0.00048 -0.00077 -0.00057 -0.00030 -0.00095 -0.00075 -0.00048 0.00170 0.00203 0.00198 0.00115 0.00149 0.00144 0.00005 0.00013 -0.00038 0.00016 -0.00002 -0.00007 -0.00002 -0.00003 -0.00006 -0.00004 0.00009 0.00005 -0.00003 0.00017 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00006 0.00000 -0.00001 0.00001 -0.00015 0.00020 -0.00002 0.00007 -0.00014 0.00008 -0.00011 0.00020 -0.00009 -0.00015 0.00023 0.00000 -0.00014 0.00010 -0.00002 -0.00001 0.00012 0.00021 -0.00011 0.00003 -0.00023 -0.00009 0.00002 -0.00002 0.00011 -0.00016 0.00014 -0.00016 0.00007 0.00008 -0.00004 -0.00005 0.00009 0.00000 -0.00015 0.00014 -0.00018 -0.00007 0.00024 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00011 -0.00068 0.00022 0.00005 0.00046 -0.00020 0.00005 0.00018 -0.00018 0.00020 -0.00032 0.00009 -0.00113 -0.00100 -0.00110 -0.00015 0.00001 -0.00145 -0.00138 -0.00130 0.00063 0.00016 0.00013 0.00004 -0.00012 -0.00018 -0.00038 0.00030 0.00037 0.00003 0.00039 0.00046 0.00012 0.00033 0.00040 0.00007 -0.00054 -0.00050 -0.00036 -0.00041 -0.00038 -0.00024 -0.00042 -0.00039 -0.00025 -0.00036 -0.00011 -0.00036 -0.00010 -0.00018 0.00007 0.00043 0.00042 0.00039 0.00060 0.00059 0.00056 -0.00179 -0.00149 -0.00098 -0.00229 -0.00200 -0.00149 -0.00154 -0.00117 -0.00105 -0.00176 -0.00138 -0.00126 2.82107 2.66894 2.77896 2.66749 2.80406 2.67008 2.35457 2.36142 2.36503 2.36233 2.89537 2.90625 2.09203 2.89503 2.10493 2.08232 2.08375 2.11806 2.85169 2.84306 2.84868 2.08777 2.08329 2.07740 2.07962 2.09011 2.07858 2.07966 2.09056 2.07920 2.02919 2.03304 2.04622 1.87703 1.87935 1.89033 1.98179 1.91272 1.91982 1.92664 1.92508 1.89097 1.94959 1.88941 1.88026 1.87462 1.87164 1.91962 1.92084 1.93904 1.93588 2.17634 2.12643 1.97951 2.13948 1.92214 2.22153 2.13635 1.92697 2.21897 2.14373 1.92622 2.21272 1.91392 1.92982 1.91555 1.87121 1.90585 1.92688 1.93653 1.88672 1.91745 1.89179 1.93316 1.89698 1.91762 1.88443 1.94335 1.89042 1.93313 1.89330 -2.57949 1.56179 -0.51370 0.00742 -3.12651 -2.25015 1.87013 -0.18403 0.02279 3.12196 -2.20258 2.01646 -0.09024 -0.05621 3.05297 -1.21073 0.93797 3.00538 0.86670 3.01540 -1.20038 3.02116 -1.11333 0.95408 3.08233 -1.16881 0.98226 1.00624 3.03828 -1.09384 -1.14433 0.88771 3.03878 -0.34512 2.84147 -2.49471 0.69188 1.71562 -1.38097 1.23441 -0.82535 -2.95521 -1.89907 2.32435 0.19450 0.60154 -1.47062 2.74508 -2.58497 1.62605 -0.44144 2.64971 -1.57513 0.50144 -0.52589 1.53245 -2.67416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000023 0.004753 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.386380e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 17 17 17 8 12 9 13 10 14 11 12 13 14 9 10 18 11 19 20 21 22 15 16 17 23 24 25 26 27 28 29 30 31 1.4928 1.4123 1.4708 1.4115 1.4839 1.413 1.246 1.2496 1.2516 1.2501 1.5321 1.5379 1.1071 1.5319 1.1139 1.1019 1.1027 1.1208 1.5091 1.5045 1.5074 1.1048 1.1024 1.0993 1.1006 1.1059 1.1 1.1005 1.1064 1.1002 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 8 9 10 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 20 4 4 9 1 1 5 2 2 6 3 3 7 12 12 12 23 23 24 13 13 13 26 26 27 14 14 14 29 29 30 1 2 3 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 14 9 10 18 10 18 18 8 11 19 11 19 19 8 20 21 20 21 21 9 22 22 5 15 15 6 16 16 7 17 17 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.2702 116.4732 117.2453 107.5548 107.6661 108.308 113.5566 109.5853 109.9991 110.3891 110.2919 108.3326 111.7099 108.2534 107.7447 107.413 107.2362 109.9873 110.0497 111.1077 110.91 124.7045 121.8313 113.4132 122.5854 110.1337 127.2794 122.404 110.4159 127.13 122.8368 110.3682 126.7658 109.6611 110.571 109.7516 107.2113 109.1984 110.4012 110.9487 108.1401 109.8488 108.3888 110.7355 108.7006 109.8684 107.9598 111.3559 108.3013 110.7787 108.4728 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 12 12 12 8 8 13 13 13 9 9 14 14 14 10 10 1 1 1 10 10 10 18 18 18 1 1 1 9 9 9 18 18 18 2 2 8 8 19 19 1 1 1 5 5 5 2 2 2 6 6 6 3 3 3 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 8 8 8 12 12 9 9 9 13 13 10 10 10 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 9 10 18 5 15 8 11 19 6 16 8 20 21 7 17 2 11 19 2 11 19 2 11 19 3 20 21 3 20 21 3 20 21 4 22 4 22 4 22 23 24 25 23 24 25 26 27 28 26 27 28 29 30 31 29 30 -147.7294 89.5409 -29.37 0.4334 -179.1368 -128.8407 107.2297 -10.4697 1.2693 178.8661 -126.2063 115.5322 -5.1633 -3.2102 174.9438 -69.3867 53.721 172.1939 49.6358 172.7436 -68.7836 173.0804 -63.8118 54.661 176.6355 -66.9388 56.3001 57.6767 174.1024 -62.6587 -65.5415 50.8842 174.1232 -19.753 162.8108 -142.916 39.6479 98.3083 -79.1278 70.7017 -47.3134 -169.3434 -108.8432 133.1418 11.1117 34.5684 -84.1748 157.3375 -147.9767 93.2802 -25.2075 151.9056 -90.1815 28.7906 -30.0306 87.8823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1027999999999 AuxInfo=1/0/N:17,16,15,11,10,14,13,12,9,8,4,7,6,5,3,2,1/CRV:4.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:31OOOO1O1O1O1CCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s5;s2s6;s3s7;s12;s13;s14;s8;s9;s10;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867476 0.000000 3.646960 3.384262 0.000000 3.093334 2.764839 5.298835 0.000000 2.310138 4.966053 4.169895 5.146958 0.000000 4.848119 2.310120 4.866469 3.140958 6.931447 0.000000 5.046484 4.921514 2.310275 7.204040 5.103812 6.612732 0.000000 1.429975 2.412127 2.397963 3.282536 2.783905 4.227785 4.221590 0.000000 2.405456 1.419859 2.914989 2.428161 4.252401 2.722013 4.928526 1.530207 0.000000 2.409004 2.905434 1.424467 4.637740 3.075935 4.893404 2.722163 1.525412 2.551736 0.000000 2.881192 2.384030 4.335756 1.227266 4.768860 2.788667 6.413608 2.541576 1.515846 3.904873 0.000000 1.363965 4.141058 4.157345 4.327220 1.223457 6.196997 5.148766 2.362932 3.669623 2.842283 4.148485 0.000000 4.151318 1.368230 4.364831 3.067726 6.300875 1.223550 5.869318 3.679638 2.362925 4.166733 2.838662 5.464155 0.000000 4.765935 4.398639 1.366365 6.581944 5.010939 5.840635 1.223594 3.666411 4.193260 2.363009 5.658069 5.082388 5.273115 0.000000 2.340089 4.792388 5.304443 4.943421 2.407692 6.922572 5.903536 3.602105 4.693363 3.894545 5.083967 1.498788 6.042774 6.073693 0.000000 4.989441 2.349059 5.240173 4.150129 7.153560 2.407698 6.260163 4.744341 3.669168 4.947081 4.195094 6.199057 1.498740 5.898353 6.477458 0.000000 5.988779 5.268682 2.344980 7.397331 6.240823 6.213452 2.407635 4.725922 4.971877 3.669143 6.352280 6.400655 5.886899 1.498643 7.492469 6.575770 0.000000 2.060987 3.337111 2.666980 3.655606 2.622989 4.796995 4.640902 1.098490 2.132295 2.161955 2.769018 2.637827 4.477363 3.956718 4.078113 5.683224 4.833242 0.000000 3.353144 2.050924 2.617586 3.226907 4.878692 2.636698 4.790990 2.161122 1.097505 2.825470 2.120936 4.499259 2.601881 3.850187 5.640507 3.982606 4.321463 2.442914 0.000000 2.698670 3.923250 2.052296 5.392211 2.481942 5.965745 2.661231 2.182610 3.506523 1.094738 4.718124 2.568754 5.224495 2.613837 3.598903 5.942956 3.988821 2.510411 3.811956 0.000000 2.665449 2.619503 2.074683 4.760298 3.697378 4.770639 2.687635 2.170275 2.833892 1.097308 4.219060 3.175502 3.835567 2.643146 3.848309 4.305841 4.018713 3.076652 3.237021 1.765173 0.000000 3.617983 3.328130 4.669951 2.024786 5.139462 3.289431 6.897774 3.092990 2.221962 4.465160 1.103630 4.743049 3.651854 6.013752 5.831857 5.091895 6.520342 2.930457 2.385380 5.214081 4.971657 0.000000 2.614222 4.492910 5.138219 5.147385 3.101860 6.714828 5.457259 3.728451 4.693951 3.723305 5.290872 2.133154 5.705765 5.761947 1.092975 5.922253 7.226162 4.433693 5.627032 3.520452 3.379963 6.160975 0.000000 2.614880 4.958606 6.019472 4.578632 3.101883 6.903634 6.835982 4.028054 4.882205 4.626872 4.961319 2.133559 6.087303 6.911133 1.092862 6.513640 8.288669 4.482416 5.912381 4.495398 4.566828 5.717939 1.797730 0.000000 3.277720 5.822383 5.923325 5.963146 2.546657 7.977551 6.280434 4.424810 5.652759 4.555864 6.063081 2.128363 7.100348 6.568130 1.093829 7.523017 7.998168 4.750180 6.541584 4.020699 4.579187 6.731823 1.775517 1.775688 0.000000 4.797135 2.624148 5.731032 3.996948 7.008398 3.101100 6.674584 4.873442 3.966213 5.171814 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85932 0.94639 0.88742 1.17635 1.02472 1.26189 0.34674 0.18659 0.39720 1.13230 0.85933 0.94623 0.88627 1.16124 1.16923 1.13272 0.31919 0.33632 0.29002 1.13229 0.85936 0.94687 0.87148 1.15132 1.09158 1.22062 0.31321 0.24484 0.40496 1.13255 0.85911 0.98391 0.84669 1.09552 0.97206 1.30121 0.27897 0.29389 0.37391 1.13249 0.85918 0.97551 0.84743 1.07202 1.17980 1.14389 0.28246 0.39818 0.32310 1.13250 0.85917 0.97629 0.84769 1.11087 1.11310 1.17058 0.35765 0.37416 0.27811 1.13250 0.85918 0.97703 0.84373 1.12042 1.21709 1.05624 0.35672 0.39774 0.25690 1.17433 0.81396 0.74276 0.57817 0.88859 0.77492 0.92677 0.04654 -0.00134 0.12118 1.17430 0.81396 0.74621 0.57076 0.90885 0.93910 0.76765 0.02738 0.11634 0.01910 1.17426 0.81414 0.74426 0.62879 0.93221 0.79420 0.91720 0.14207 0.05757 0.14019 1.17460 0.81387 0.79906 0.45608 0.81838 0.71226 0.96485 0.08508 0.11885 0.14151 1.17458 0.81393 0.81325 0.20907 0.78768 0.80378 0.87714 0.09954 0.08525 0.08154 1.17458 0.81395 0.81439 0.18973 0.76740 0.76124 0.93927 0.10497 0.10674 0.02473 1.17458 0.81403 0.81237 0.18951 0.77166 0.85472 0.84179 0.10803 0.07310 0.08332 1.17413 0.81430 0.72937 0.70208 0.95642 0.92616 0.88246 0.21504 0.18810 0.16541 1.17412 0.81429 0.72793 0.71078 0.94722 0.94731 0.87243 0.20476 0.21409 0.15913 1.17413 0.81429 0.72829 0.70514 0.94850 0.88885 0.92857 0.21161 0.16486 0.19986 0.51384 0.23077 0.51091 0.21028 0.51425 0.20347 0.51102 0.22654 0.51637 0.29915 0.50735 0.24451 0.50606 0.23576 0.50795 0.24620 0.50614 0.23355 0.50790 0.24884 0.50785 0.24429 0.50774 0.24242 0.50768 0.24645 0.50739 0.24297 -1.0915 1.6380 0.4425 2.0175 -120.3526 -95.6509 -92.2614 -4.5906 10.1677 -5.0612 -17.5976 7.1041 10.4935 -4.5906 10.1677 -5.0612 -10.6749 2.0717 -14.3047 -9.3470 18.7358 -3.7809 21.6022 -4.5348 28.2850 34.3648 -3131.8446 -2318.9850 -626.2083 -13.9465 166.8982 -121.2835 -50.1252 -23.6021 24.5410 -924.1915 -578.4681 -499.4362 -22.6165 19.9603 23.8372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1027999999999 AuxInfo=1/0/N:17,16,15,11,10,14,13,12,9,8,4,7,6,5,3,2,1/CRV:4.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:31OOOO1O1O1O1CCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s5;s2s6;s3s7;s12;s13;s14;s8;s9;s10;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.961198 0.000000 3.738706 3.338225 0.000000 3.729578 2.804005 5.384254 0.000000 2.336015 5.064823 4.432362 5.496826 0.000000 4.992482 2.334957 3.558351 3.899662 6.702659 0.000000 4.850681 3.476489 2.339855 6.187640 6.139851 3.486460 0.000000 1.492816 2.465900 2.435725 3.645122 2.760831 3.951724 3.962109 0.000000 2.440407 1.470765 2.929305 2.464281 4.133709 2.750244 4.029244 1.532117 0.000000 2.446836 2.905448 1.483857 4.924061 3.365917 4.080114 2.783957 1.537891 2.568238 0.000000 2.855120 2.464266 4.380599 1.245997 4.423113 3.675095 5.536730 2.535839 1.531899 3.918691 0.000000 1.412271 4.365199 4.522732 4.798463 1.249625 6.302888 5.874589 2.467644 3.677285 3.225134 3.883024 0.000000 4.328216 1.411489 3.623628 3.540344 6.311007 1.251551 3.222537 3.587690 2.450774 3.705128 3.414640 5.714446 0.000000 4.736790 3.553710 1.412978 5.975057 5.735794 3.237276 1.250113 3.552763 3.657166 2.473468 5.171717 5.679935 3.347054 0.000000 2.395606 5.191148 5.868484 5.384947 2.474515 7.352675 6.901548 3.783243 4.771546 4.468415 4.739958 1.509057 6.590620 6.903612 0.000000 5.173406 2.395266 4.666884 4.506756 7.309551 2.470431 3.505375 4.718610 3.761827 4.605770 4.619064 6.566365 1.504483 4.088906 7.218861 0.000000 5.986982 4.584317 2.398233 6.708460 6.806460 3.481063 2.467992 4.644739 4.535291 3.781531 5.935658 6.897965 4.057107 1.507428 8.213442 4.861779 0.000000 2.119522 3.417397 2.727543 4.043011 2.363049 4.547274 4.701047 1.107068 2.170281 2.180658 2.811324 2.543223 4.425582 4.048570 4.006556 5.683280 4.911218 0.000000 3.400443 2.105830 2.641348 3.024784 4.727898 2.226828 3.924493 2.158069 1.113902 2.873193 2.151190 4.511289 2.468018 3.284806 5.739056 3.950125 3.825524 2.450012 0.000000 2.748092 3.954073 2.094066 5.780433 2.906193 5.157177 3.458357 2.177466 3.510980 1.101939 4.709798 3.033930 4.802815 3.140612 4.271156 5.639566 4.369736 2.461464 3.819752 0.000000 2.675879 2.617251 2.129844 5.030570 4.062879 4.004665 2.299270 2.191425 2.862217 1.102662 4.227773 3.633446 3.358968 2.519349 4.604188 3.932243 3.999704 3.101974 3.322521 1.815889 0.000000 2.970536 3.443651 4.682664 2.069280 3.944441 4.551511 6.204251 2.702126 2.228792 4.211362 1.120833 3.624070 4.426207 5.691181 4.546157 5.690896 6.395165 2.543934 2.671925 4.805150 4.739229 0.000000 2.744259 5.291660 5.957240 5.921887 3.113940 7.516977 6.659940 4.130244 5.140527 4.485731 5.332331 2.149353 6.642756 6.841209 1.104800 7.072952 8.243947 4.552712 6.132267 4.242793 4.397739 5.322936 0.000000 2.577639 5.021363 6.295481 4.788565 3.240003 7.235857 7.231858 4.021839 4.682262 4.933774 4.363539 2.159101 6.426910 7.270091 1.102436 7.009782 8.559492 4.327195 5.718259 4.957427 4.987569 4.234501 1.776720 0.000000 3.335609 6.219467 6.620541 6.228429 2.645069 8.316717 7.812719 4.597318 5.668504 5.270266 5.550218 2.146384 7.617611 7.740241 1.099306 8.298965 9.005665 4.608154 6.572003 4.910939 5.519587 5.177756 1.796613 1.807972 0.000000 5.010817 2.506163 5.287651 4.269573 7.279274 3.291178 4.251887 4.871901 3.951358 4.932987 4.561692 6.386590 2.158405 4.896130 6.824257 1.100568 5.823077 5.892636 4.398893 5.920642 4.186189 5.656330 6.639161 6.496917 7.919905 0.000000 5.286565 2.837834 4.403467 5.336399 7.306874 3.000404 2.775814 4.820787 4.169742 4.356161 5.261046 6.611937 2.126642 3.626411 7.277508 1.105932 4.508353 5.817677 4.350903 5.299121 3.541036 6.267668 7.000072 7.213270 8.347854 1.789488 0.000000 6.196832 3.311285 5.416062 5.059632 8.309733 2.670751 4.170317 5.651326 4.559409 5.555315 5.306634 7.599594 2.144093 4.692722 8.273686 1.099950 5.182711 6.548941 4.565539 6.606051 4.941798 6.389291 8.156527 8.020780 9.350970 1.810622 1.792493 0.000000 6.861646 5.356106 3.298006 7.636925 7.708956 4.178858 2.682282 5.596286 5.500830 4.578723 6.928395 7.775517 4.691928 2.147315 9.037202 5.220773 1.100474 5.930630 4.848032 5.093663 4.626586 7.445342 8.967877 9.409760 9.844373 6.227535 4.708385 5.429754 0.000000 6.126737 4.316073 2.889362 6.202025 7.152204 2.725279 2.962453 4.756515 4.292708 4.201807 5.560055 7.159236 3.562947 2.127171 8.461507 4.453740 1.106353 5.038163 3.446943 4.966504 4.396970 6.091645 8.567950 8.675440 9.296808 5.461777 4.321106 4.613502 1.788769 0.000000 6.168313 5.184407 2.486953 7.058152 6.620516 4.188236 3.307564 4.757727 4.834168 3.962632 6.160224 6.908439 4.839752 2.165814 8.311816 5.806965 1.100223 4.777825 4.049744 4.361478 4.438970 6.435419 8.430330 8.732373 9.003198 6.721917 5.509273 6.169950 1.811241 1.790497 0.000000 0.5962133 0.3315539 0.2558966 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7706 LenP2D= 25164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.64D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -914.460947891401 -914.580784898278 -0.119837006877 -914.702678990939 -0.121894092661 -914.024820904134 0.677858086804 -914.856285056747 -0.831464152613 -914.905113602256 -0.048828545509 -914.908193130368 -0.003079528113 -914.908441469100 -0.000248338732 -914.908457471140 -0.000016002040 -914.908462406267 -0.000004935127 -914.908604781007 -0.000142374740 -914.908604778381 0.000000002626 -914.908604972289 -0.000000193908 -914.908605054670 -0.000000082381 -914.908605071708 -0.000000017038 -914.908605071814 -0.000000000106 -914.908605071910 -0.000000000096 -914.908605071915 -0.000000000005 -914.908605072 18 9.121673331162e+02 -4.724536366166e+03 1.607566613693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.29414957e-01 6.44435962e-01 1.74099021e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018875575 0.008933266 0.014182171 -0.013681028 -0.003850655 0.026528238 0.013088315 0.006820573 -0.019014712 0.023820673 -0.013156672 0.016942080 -0.029161291 0.002872565 -0.030882865 0.011401112 0.008980138 -0.042095688 -0.012015479 -0.020581684 0.034258090 0.000620979 0.018165035 -0.024504302 -0.004175068 0.000855632 -0.016664764 0.003596158 -0.016244671 0.017417495 -0.011713800 -0.005024125 -0.021468801 0.009444635 -0.030673695 0.032005740 0.004987726 0.006681848 0.043013352 -0.007997798 0.032621842 -0.022792588 -0.003908786 -0.009228346 -0.000375676 0.004279463 0.004579815 0.000752779 -0.005286238 0.004716370 0.001379292 -0.005072748 0.001303603 -0.006723409 -0.005892973 0.002547352 -0.006133202 -0.002250517 -0.006892796 -0.000917180 0.003882852 0.001073753 0.004869397 -0.002664240 0.002940276 -0.009693120 0.004560998 0.003293649 0.005661628 0.007837512 -0.000331730 0.004039845 -0.002762542 -0.003627906 -0.000267929 -0.001703638 -0.004965287 0.005694174 -0.005338602 -0.000734288 0.006423184 0.003101295 0.002761021 -0.000771197 -0.003127645 0.001432242 0.002115122 0.005362597 0.003889556 -0.005044427 0.001892501 0.000843321 -0.007932727 0.043013352 0.013814841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.942708414928 -914.942739548887 -0.000031133959 -914.942738607971 0.000000940916 -914.942739848725 -0.000001240754 -914.942739869641 -0.000000020916 -914.942739877992 -0.000000008351 -914.942739878384 -0.000000000392 -914.942739878448 -0.000000000064 -914.942739878453 -0.000000000005 -914.942739878 9 9.109427858037e+02 -4.746754845860e+03 1.619815133053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.827720 -18.821578 -18.820728 -18.789453 -18.783760 -18.776541 -18.775706 -10.052405 -10.045670 -10.045380 -10.011073 -9.996531 -9.989652 -9.973044 -9.923467 -9.912863 -9.910098 -1.031817 -1.024535 -1.019574 -0.982375 -0.956001 -0.946068 -0.944903 -0.767837 -0.715676 -0.705613 -0.685391 -0.665781 -0.601088 -0.573522 -0.547169 -0.523410 -0.495247 -0.483957 -0.465070 -0.450524 -0.449817 -0.444094 -0.433390 -0.428659 -0.422480 -0.420199 -0.406937 -0.403339 -0.396843 -0.381417 -0.378731 -0.374269 -0.367668 -0.362199 -0.352693 -0.346492 -0.341480 -0.339613 -0.328876 -0.318963 -0.308622 -0.289061 -0.277430 -0.267481 -0.251759 -0.245804 -0.243658 -0.226543 -0.096241 -0.067540 -0.060312 -0.058197 0.005040 0.033375 0.070333 0.079726 0.082639 0.087774 0.100080 0.107276 0.118114 0.121586 0.124709 0.128061 0.137163 0.139649 0.150140 0.151476 0.154228 0.156222 0.162742 0.165394 0.166150 0.173921 0.185342 0.186564 0.197715 0.212283 0.222937 0.234264 0.241179 0.243771 0.247948 0.252592 0.259224 0.265949 0.274713 0.282854 0.284522 0.291160 0.310295 0.317192 0.334109 0.339504 0.349629 0.369502 0.374890 0.382490 0.389297 0.413813 0.421127 0.432272 0.454546 0.466722 0.471491 0.476127 0.486978 0.496753 0.510851 0.533042 0.546339 0.562410 0.580632 0.619837 0.631674 0.635363 0.642382 0.659225 0.666036 0.696635 0.723204 0.727292 0.755208 0.767038 0.794686 0.806164 0.825713 0.844821 0.854630 0.859309 0.872697 0.881223 0.902864 0.917792 0.922140 0.940590 0.949045 0.955972 0.986075 1.030800 1.046799 1.056102 1.063564 1.073071 1.083937 1.096705 1.101841 1.129617 1.135606 1.147957 1.171206 1.217881 1.223402 1.255251 1.289532 1.316392 1.323783 1.597430 1.621087 1.654084 1.667827 1.711448 1.750667 1.787542 22.346380 22.349727 22.382132 22.399127 22.496629 22.577311 22.593213 22.604212 22.606993 22.611639 41.476842 41.486209 41.491216 41.499900 41.513395 41.521033 41.550614 29.115626 29.116001 29.115328 29.117171 29.117023 29.116847 29.116860 15.958016 15.957968 15.957809 15.955657 15.958102 15.956023 15.957263 15.954712 15.954679 15.954519 2.433633 2.481739 2.504128 2.697754 2.767289 2.832984 2.845434 1.712022 1.602907 1.551624 1.547004 1.592870 1.818462 1.713831 1.602038 1.913197 1.746932 1.231728 1.474553 1.539434 1.742936 1.728208 1.563624 1.698225 1.735044 1.446409 1.807843 1.520528 1.774959 1.948882 1.385387 1.417981 1.285361 1.405293 1.809185 1.703462 1.536398 1.799192 2.110544 2.129293 2.194799 2.364828 2.457539 2.375996 2.410707 2.426360 2.450633 2.252609 2.074848 2.267882 2.219598 2.270518 2.467366 2.211441 1.930245 1.551627 1.650371 1.568638 1.448304 1.431799 1.666405 1.546078 1.282321 1.412215 1.321066 1.226404 1.501741 1.405492 1.464263 1.466812 1.289145 1.348922 1.566849 1.283347 1.701389 1.714981 1.830231 1.701359 1.514961 1.445158 1.405285 1.518844 1.306801 1.432019 1.765204 1.257549 1.857596 1.799238 1.939917 1.567436 1.687285 1.707678 2.124768 2.080960 2.289704 2.166636 2.183935 2.540792 2.101675 2.061204 1.693761 2.186876 2.385624 2.349891 2.819928 3.279388 2.659867 2.493951 2.428962 2.411571 2.076203 2.019249 2.171823 2.660385 2.462481 2.608428 2.559860 2.708836 2.561878 2.670819 2.473030 2.532323 2.678934 2.553707 2.723483 2.724526 2.836203 2.699240 2.753298 2.792840 2.894712 2.784820 2.833687 2.870916 3.044737 2.992360 2.884617 2.792330 2.912395 2.804770 2.740085 2.814722 2.775389 2.674173 2.693015 2.848190 2.728972 2.633313 2.727910 2.714745 2.803040 2.791143 2.723974 2.901850 2.960560 3.059644 3.293430 5.025348 5.154294 5.149314 5.191239 5.222296 5.118140 5.239074 57.406458 57.406164 57.405285 57.408650 57.403634 57.395081 57.387205 57.381077 57.385194 57.387566 105.848569 105.847284 105.846614 105.845533 105.843265 105.844320 105.844685 9.109427858037D+02 PT10992.100S Tue May 9 13:57:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.218925 -0.232847 -0.236531 -0.137808 -0.214067 -0.220123 -0.217560 -0.065895 -0.083654 -0.344884 -0.084558 0.254253 0.302996 0.276888 -0.753453 -0.772073 -0.764101 0.255392 0.278811 0.282274 0.262440 0.184488 0.248145 0.258177 0.245846 0.260309 0.243255 0.247853 0.249843 0.245871 0.249639 0.00000 -18.77654 -18.77571 -10.05240 -10.04567 -10.04538 -10.01107 -9.99653 -9.98965 -9.97304 -9.92347 -9.91286 -9.91010 -1.03182 -1.02453 -1.01957 -0.98237 -0.95600 -0.94607 -0.94490 -0.76784 -0.71568 -0.70561 -0.68539 -0.66578 -0.60109 -0.57352 -0.54717 -0.52341 -0.49525 -0.48396 -0.46507 -0.45052 -0.44982 -0.44409 -0.43339 -0.42866 -0.42248 -0.42020 -0.40694 -0.40334 -0.39684 -0.38142 -0.37873 -0.37427 -0.36767 -0.36220 -0.35269 -0.34649 -0.34148 -0.33961 -0.32888 -0.31896 -0.30862 -0.28906 -0.27743 -0.26748 -0.25176 -0.24580 -0.24366 -0.22654 -0.09624 -0.06754 -0.06031 -0.05820 0.00504 0.03337 0.07033 0.07973 0.08264 0.08777 0.10008 0.10728 0.11811 0.12159 0.12471 0.12806 0.13716 0.13965 0.15014 0.15148 0.15423 0.15622 0.16274 0.16539 0.16615 0.17392 0.18534 0.18656 0.19772 0.21228 0.22294 0.23426 0.24118 0.24377 0.24795 0.25259 0.25922 0.26595 0.27471 0.28285 0.28452 0.29116 0.31030 0.31719 0.33411 0.33950 0.34963 0.36950 0.37489 0.38249 0.38930 0.41381 0.42113 0.43227 0.45455 0.46672 0.47149 0.47613 0.48698 0.49675 0.51085 0.53304 0.54634 0.56241 0.58063 0.61984 0.63167 0.63536 0.64238 0.65922 0.66604 0.69664 0.72320 0.72729 0.75521 0.76704 0.79469 0.80616 0.82571 0.84482 0.85463 0.85931 0.87270 0.88122 0.90286 0.91779 0.92214 0.94059 0.94904 0.95597 0.98607 1.03080 1.04680 1.05610 1.06356 1.07307 1.08394 1.09670 1.10184 1.12962 1.13561 1.14796 1.17121 1.21788 1.22340 1.25525 1.28953 1.31639 1.32378 1.59743 1.62109 1.65408 1.66783 1.71145 1.75067 1.78754 22.34638 22.34973 22.38213 22.39913 22.49663 22.57731 22.59321 22.60421 22.60699 22.61164 41.47684 41.48621 41.49122 41.49990 41.51340 41.52103 41.55061 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85924 0.95170 0.91539 1.21311 0.99023 1.20285 0.41708 0.17787 0.40448 1.13242 0.85924 0.95070 0.91808 1.24490 1.03865 1.12968 0.44693 0.20791 0.33296 1.13242 0.85928 0.95138 0.90033 1.24719 0.97446 1.18937 0.46553 0.15304 0.39819 1.13259 0.85909 0.98607 0.85540 1.08858 1.15160 1.11106 0.21015 0.38626 0.37179 1.13254 0.85915 0.97752 0.85829 1.03603 1.28704 1.05142 0.29275 0.43593 0.30648 1.13252 0.85916 0.97273 0.87171 1.04328 1.22359 1.11271 0.38522 0.39590 0.27224 1.13252 0.85916 0.97353 0.86846 1.02615 1.29779 1.05537 0.37662 0.44562 0.22259 1.17444 0.81399 0.74503 0.58267 0.88498 0.77866 0.88671 0.05942 -0.00068 0.12659 1.17436 0.81395 0.74073 0.60199 0.89170 0.90525 0.79011 0.05469 0.03118 0.05701 1.17438 0.81409 0.74515 0.64650 0.92486 0.77040 0.90253 0.16969 0.05121 0.13407 1.17467 0.81395 0.79995 0.47544 0.86750 0.80929 0.78915 0.05206 0.14650 0.16048 1.17471 0.81400 0.81630 0.22565 0.78402 0.82101 0.81251 0.10071 0.05592 0.09751 1.17473 0.81392 0.82017 0.21819 0.71849 0.78314 0.90778 0.13625 0.06176 0.02833 1.17473 0.81394 0.81861 0.22202 0.71477 0.82630 0.86882 0.13978 0.04794 0.04580 1.17416 0.81433 0.72680 0.72023 0.94019 0.90151 0.90835 0.20653 0.17605 0.18490 1.17415 0.81433 0.72689 0.72382 0.94138 0.94335 0.86934 0.21001 0.20490 0.15743 1.17416 0.81434 0.72709 0.72089 0.94555 0.89601 0.91024 0.21896 0.17091 0.18278 0.50648 0.22902 0.49319 0.22269 0.51227 0.23923 0.50188 0.22406 0.50902 0.31276 0.50124 0.24422 0.50241 0.24003 0.50449 0.24600 0.50388 0.24083 0.49788 0.22293 0.50443 0.25092 0.50422 0.25078 0.49755 0.21980 0.50504 0.24706 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.264398 -0.261469 -0.271181 -0.152597 -0.237140 -0.269056 -0.257805 -0.051828 -0.060956 -0.332868 -0.088985 0.297640 0.337241 0.327301 -0.753040 -0.765596 -0.760936 0.264500 0.284121 0.248508 0.274057 0.178213 0.254543 0.257554 0.249505 0.255290 0.279185 0.244644 0.244994 0.282652 0.247908 0.00000 -6.19196812e-01 -3.68283730e-01 2.79505824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5738 -0.9361 0.7104 1.9642 -110.9035 -91.6968 -96.5865 -4.7697 4.3771 -5.8157 -11.1746 8.0322 3.1424 -4.7697 4.3771 -5.8157 -29.7726 -47.0529 -21.4471 16.6750 24.7917 12.1845 14.2596 -17.2535 24.6550 32.3906 -1778.1177 -3175.1691 -596.5650 24.5001 70.3245 -108.7213 -145.0202 22.3698 -31.9204 -840.9872 -383.4036 -660.8821 -31.6299 33.9215 28.8272 0 -914.9427399 6.443E-9 4.358E-5 -8.3080447,5.9717167,2.336328,-3.5461847,3.2542588,-4.3238053 C01 [X(C10H14O7)] -0.6191968 -0.3682837 0.2795058 @ 0.000082322 0.000050478 0.000011009 -0.000056145 -0.000099659 -0.000100595 0.000017147 -0.000000720 0.000000528 -0.000014203 0.000021912 0.000003098 0.000020595 0.000016875 0.000019002 -0.000004980 -0.000015476 0.000037501 0.000001761 -0.000058891 -0.000036877 -0.000038910 -0.000034157 -0.000013959 0.000039839 0.000132438 0.000159339 -0.000038398 0.000009726 -0.000008583 0.000035924 -0.000047937 -0.000014296 -0.000042040 -0.000083059 -0.000048530 0.000000331 0.000087204 -0.000022864 -0.000057935 0.000018841 0.000046050 0.000018295 0.000013286 0.000004173 0.000149674 -0.000018472 0.000010473 0.000120287 0.000019431 -0.000026463 0.000007229 -0.000001481 0.000003676 0.000006119 -0.000012135 -0.000003403 0.000008854 -0.000001541 -0.000008413 0.000014187 0.000000529 -0.000000846 0.000005852 0.000011256 -0.000001009 0.000003485 -0.000005214 -0.000004646 0.000006937 0.000006972 -0.000000844 0.000013399 -0.000004294 -0.000005411 -0.000052013 0.000006635 -0.000016115 -0.000071491 0.000009912 0.000001707 -0.000044908 0.000015309 0.000016754 -0.000047858 -0.000001209 -0.000004625 -0.000044811 -0.000022123 0.000013668 -0.000038547 -0.000014439 -0.000009498 232.1027999999999 AuxInfo=1/0/N:17,16,15,11,10,14,13,12,9,8,4,7,6,5,3,2,1/CRV:4.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:31OOOO1O1O1O1CCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s5;s2s6;s3s7;s12;s13;s14;s8;s9;s10;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000041081 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H14O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1027999999999 0 1 AuxInfo=1/0/N:17,16,15,11,10,14,13,12,9,8,4,7,6,5,3,2,1/CRV:4.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:31OOOO1O1O1O1CCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s5;s2s6;s3s7;s12;s13;s14;s8;s9;s10;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3590.inp" -scrdir="/scratch/" chk=000041081-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 000041081 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000047 0.019521 0.006240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.152990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1301.0542224579 198 464 198 65 65 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1027999999999 AuxInfo=1/0/N:17,16,15,11,10,14,13,12,9,8,4,7,6,5,3,2,1/CRV:4.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:31OOOO1O1O1O1CCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s5;s2s6;s3s7;s12;s13;s14;s8;s9;s10;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.961199 0.000000 3.738705 3.338225 0.000000 3.729579 2.804006 5.384254 0.000000 2.336015 5.064823 4.432361 5.496826 0.000000 4.992483 2.334957 3.558351 3.899663 6.702659 0.000000 4.850681 3.476490 2.339855 6.187640 6.139850 3.486459 0.000000 1.492816 2.465900 2.435724 3.645122 2.760830 3.951724 3.962108 0.000000 2.440408 1.470765 2.929305 2.464282 4.133709 2.750244 4.029243 1.532117 0.000000 2.446836 2.905449 1.483857 4.924061 3.365916 4.080115 2.783957 1.537890 2.568238 0.000000 2.855119 2.464265 4.380599 1.245997 4.423112 3.675096 5.536730 2.535838 1.531899 3.918691 0.000000 1.412271 4.365199 4.522731 4.798463 1.249624 6.302888 5.874588 2.467644 3.677285 3.225133 3.883023 0.000000 4.328216 1.411488 3.623628 3.540344 6.311006 1.251552 3.222537 3.587689 2.450774 3.705128 3.414640 5.714446 0.000000 4.736790 3.553710 1.412979 5.975057 5.735794 3.237276 1.250112 3.552763 3.657166 2.473468 5.171717 5.679934 3.347054 0.000000 2.395606 5.191147 5.868483 5.384947 2.474515 7.352675 6.901547 3.783243 4.771546 4.468414 4.739958 1.509057 6.590620 6.903611 0.000000 5.173406 2.395266 4.666884 4.506756 7.309551 2.470431 3.505376 4.718610 3.761827 4.605771 4.619064 6.566365 1.504483 4.088906 7.218860 0.000000 5.986982 4.584318 2.398233 6.708460 6.806459 3.481063 2.467992 4.644739 4.535291 3.781531 5.935658 6.897965 4.057108 1.507428 8.213441 4.861779 0.000000 2.119522 3.417398 2.727543 4.043011 2.363048 4.547274 4.701047 1.107068 2.170281 2.180658 2.811324 2.543222 4.425582 4.048571 4.006555 5.683280 4.911219 0.000000 3.400443 2.105830 2.641348 3.024784 4.727898 2.226829 3.924492 2.158068 1.113902 2.873193 2.151190 4.511289 2.468019 3.284806 5.739055 3.950125 3.825524 2.450012 0.000000 2.748091 3.954073 2.094065 5.780433 2.906193 5.157177 3.458356 2.177466 3.510980 1.101939 4.709797 3.033930 4.802815 3.140612 4.271156 5.639566 4.369736 2.461464 3.819752 0.000000 2.675878 2.617252 2.129844 5.030571 4.062879 4.004665 2.299270 2.191425 2.862216 1.102662 4.227773 3.633445 3.358968 2.519348 4.604188 3.932243 3.999704 3.101974 3.322521 1.815889 0.000000 2.970537 3.443651 4.682664 2.069280 3.944441 4.551511 6.204250 2.702126 2.228793 4.211362 1.120833 3.624070 4.426207 5.691181 4.546157 5.690896 6.395165 2.543934 2.671925 4.805150 4.739229 0.000000 2.744259 5.291661 5.957240 5.921887 3.113940 7.516978 6.659940 4.130245 5.140527 4.485731 5.332330 2.149353 6.642756 6.841209 1.104799 7.072952 8.243948 4.552712 6.132267 4.242794 4.397740 5.322936 0.000000 2.577639 5.021362 6.295481 4.788565 3.240003 7.235857 7.231858 4.021838 4.682262 4.933773 4.363538 2.159101 6.426909 7.270090 1.102436 7.009782 8.559491 4.327194 5.718258 4.957427 4.987569 4.234501 1.776720 0.000000 3.335609 6.219468 6.620541 6.228429 2.645070 8.316718 7.812719 4.597319 5.668504 5.270266 5.550217 2.146385 7.617611 7.740241 1.099306 8.298965 9.005665 4.608154 6.572003 4.910940 5.519587 5.177756 1.796613 1.807972 0.000000 5.010817 2.506163 5.287651 4.269573 7.279273 3.291178 4.251887 4.871901 3.951357 4.932987 4.561692 6.386589 2.158404 4.896130 6.824257 1.100568 5.823078 5.892636 4.398893 5.920642 4.186189 5.656330 6.639161 6.496917 7.919905 0.000000 5.286565 2.837834 4.403467 5.336400 7.306874 3.000403 2.775814 4.820787 4.169742 4.356161 5.261045 6.611937 2.126641 3.626411 7.277508 1.105931 4.508352 5.817677 4.350903 5.299121 3.541036 6.267668 7.000072 7.213269 8.347854 1.789488 0.000000 6.196831 3.311284 5.416062 5.059632 8.309732 2.670751 4.170317 5.651325 4.559409 5.555315 5.306633 7.599594 2.144093 4.692722 8.273685 1.099950 5.182712 6.548941 4.565539 6.606051 4.941798 6.389291 8.156526 8.020780 9.350970 1.810622 1.792492 0.000000 6.861646 5.356106 3.298007 7.636925 7.708956 4.178857 2.682282 5.596286 5.500830 4.578723 6.928395 7.775516 4.691928 2.147315 9.037201 5.220773 1.100474 5.930630 4.848032 5.093662 4.626586 7.445342 8.967877 9.409759 9.844373 6.227535 4.708385 5.429754 0.000000 6.126737 4.316074 2.889362 6.202025 7.152203 2.725279 2.962453 4.756515 4.292708 4.201807 5.560055 7.159236 3.562947 2.127171 8.461506 4.453740 1.106353 5.038163 3.446943 4.966503 4.396970 6.091646 8.567950 8.675440 9.296808 5.461777 4.321105 4.613502 1.788769 0.000000 6.168313 5.184408 2.486954 7.058153 6.620517 4.188236 3.307564 4.757727 4.834169 3.962632 6.160225 6.908439 4.839752 2.165814 8.311816 5.806965 1.100222 4.777826 4.049745 4.361478 4.438970 6.435420 8.430331 8.732373 9.003199 6.721917 5.509272 6.169950 1.811241 1.790497 0.000000 C10H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1027999999999 AuxInfo=1/0/N:17,16,15,11,10,14,13,12,9,8,4,7,6,5,3,2,1/CRV:4.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:31OOOO1O1O1O1CCCC3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s1s5;s2s6;s3s7;s12;s13;s14;s8;s9;s10;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5962133 0.3315539 0.2558966 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= 8515 NPrTT= 43764 LenC2= 7706 LenP2D= 25164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.64D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -914.502659174685 -914.605778971946 -0.103119797261 -914.702394599974 -0.096615628028 -914.036610656954 0.665783943020 -914.898203217598 -0.861592560645 -914.937050069804 -0.038846852205 -914.942066935332 -0.005016865529 -914.942400109886 -0.000333174554 -914.942440437382 -0.000040327495 -914.942454307152 -0.000013869770 -914.942715358294 -0.000261051142 -914.942714786121 0.000000572173 -914.942715914004 -0.000001127883 -914.942716036497 -0.000000122493 -914.942716077375 -0.000000040878 -914.942716078115 -0.000000000741 -914.942716078695 -0.000000000579 -914.942716078714 -0.000000000020 -914.942716078715 0.000000000000 -914.942716079 19 9.109429577839e+02 -4.746755279010e+03 1.619815382690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023988. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.01D-15 1.04D-09 XBig12= 1.75D+02 3.84D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.01D-15 1.04D-09 XBig12= 1.02D+02 2.37D+00. 93 vectors produced by pass 2 Test12= 9.01D-15 1.04D-09 XBig12= 3.45D-01 6.27D-02. 93 vectors produced by pass 3 Test12= 9.01D-15 1.04D-09 XBig12= 1.76D-04 1.09D-03. 69 vectors produced by pass 4 Test12= 9.01D-15 1.04D-09 XBig12= 1.76D-08 9.43D-06. 6 vectors produced by pass 5 Test12= 9.01D-15 1.04D-09 XBig12= 1.02D-12 9.59D-08. 2 vectors produced by pass 6 Test12= 9.01D-15 1.04D-09 XBig12= 2.98D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.461 -2.800 116.332 -1.709 8.234 111.891 240.416 -14.602 198.904 -4.780 33.720 221.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1935S Tue May 9 14:05:43 2017 -18.82771 -18.82158 -18.82071 -18.78945 -18.78376 -18.77655 -18.77570 -10.05240 -10.04567 -10.04538 -10.01107 -9.99653 -9.98965 -9.97305 -9.92347 -9.91286 -9.91010 -1.03181 -1.02453 -1.01957 -0.98237 -0.95600 -0.94607 -0.94490 -0.76784 -0.71568 -0.70561 -0.68539 -0.66578 -0.60109 -0.57352 -0.54717 -0.52341 -0.49525 -0.48395 -0.46507 -0.45052 -0.44982 -0.44409 -0.43339 -0.42866 -0.42248 -0.42020 -0.40694 -0.40334 -0.39684 -0.38142 -0.37873 -0.37427 -0.36767 -0.36220 -0.35269 -0.34649 -0.34148 -0.33961 -0.32887 -0.31896 -0.30862 -0.28906 -0.27743 -0.26748 -0.25176 -0.24580 -0.24366 -0.22654 -0.09624 -0.06754 -0.06031 -0.05820 0.00503 0.03338 0.07034 0.07973 0.08264 0.08777 0.10008 0.10728 0.11811 0.12159 0.12472 0.12806 0.13717 0.13965 0.15014 0.15149 0.15423 0.15623 0.16275 0.16539 0.16615 0.17392 0.18535 0.18657 0.19772 0.21230 0.22294 0.23426 0.24118 0.24377 0.24797 0.25259 0.25922 0.26595 0.27472 0.28286 0.28453 0.29117 0.31032 0.31719 0.33412 0.33951 0.34962 0.36953 0.37490 0.38249 0.38932 0.41383 0.42111 0.43227 0.45457 0.46673 0.47150 0.47613 0.48697 0.49676 0.51085 0.53305 0.54634 0.56241 0.58063 0.61983 0.63168 0.63537 0.64238 0.65923 0.66603 0.69663 0.72322 0.72730 0.75521 0.76704 0.79469 0.80617 0.82572 0.84483 0.85465 0.85932 0.87270 0.88123 0.90286 0.91781 0.92214 0.94059 0.94904 0.95599 0.98607 1.03080 1.04680 1.05610 1.06356 1.07307 1.08394 1.09670 1.10184 1.12961 1.13561 1.14796 1.17121 1.21789 1.22341 1.25525 1.28954 1.31639 1.32379 1.59743 1.62109 1.65409 1.66783 1.71145 1.75067 1.78754 22.34638 22.34973 22.38213 22.39913 22.49663 22.57731 22.59321 22.60421 22.60700 22.61164 41.47685 41.48621 41.49123 41.49990 41.51340 41.52104 41.55061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.264419 -0.261479 -0.271178 -0.152617 -0.237161 -0.269070 -0.257844 -0.051843 -0.061049 -0.332846 -0.088955 0.297693 0.337286 0.327383 -0.753030 -0.765592 -0.760952 0.264532 0.284139 0.248504 0.274033 0.178201 0.254532 0.257550 0.249503 0.255290 0.279180 0.244648 0.244996 0.282653 0.247912 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 15 16 17 O O O O O O O C C C C C C C C C C -0.264419 -0.261479 -0.271178 -0.152617 -0.237161 -0.269070 -0.257844 0.212689 0.223090 0.189690 0.089245 0.297693 0.337286 0.327383 0.008556 0.013526 0.014609 0.00000 3.47341559e-01 -6.35099709e-01 2.70413633e-01 1.61460915e+02 -2.79994877e+00 1.16332213e+02 -1.70909834e+00 8.23370398e+00 1.11891456e+02 -12.2042 -8.5101 -0.0007 -0.0002 0.0006 4.1140 30.6563 40.0257 49.7510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5127 39.9790 49.7325 54.2776 58.0522 68.1771 71.5609 74.8441 86.9243 106.5351 110.8835 114.8888 140.8892 165.6866 200.8126 201.6318 232.8561 281.5604 291.8817 304.8333 379.8474 410.6082 465.6096 490.5472 552.8369 560.9210 566.1982 574.1322 588.9824 619.1785 625.7987 674.9613 763.8874 795.2901 825.9528 880.1478 908.4049 961.1592 965.3331 987.2002 996.6610 999.1522 1005.8292 1020.5403 1043.7700 1047.3488 1048.7264 1116.7693 1134.0776 1179.4903 1185.8941 1203.9693 1218.2498 1254.0187 1290.0824 1301.5252 1342.8249 1356.7242 1383.1541 1385.0155 1387.4137 1388.2989 1451.8292 1452.9377 1453.1589 1454.4425 1455.1256 1457.8012 1473.4717 1647.9418 1656.0415 1658.6515 1664.9306 2871.3277 2947.0720 3002.8785 3005.8945 3009.1505 3028.1991 3041.8699 3098.4193 3100.5820 3103.1392 3116.8018 3143.1476 3144.9736 3145.5093 10.2535 5.4748 2.6149 3.0890 3.2009 6.2607 2.9198 2.7835 3.2899 1.0383 1.1142 3.8439 5.2828 3.1368 6.1481 5.7923 7.5013 4.6158 3.1446 6.0156 3.1475 3.5264 3.9217 3.9843 3.3951 3.3106 3.4390 4.1331 5.4408 4.8201 4.2194 3.7439 3.8035 4.9306 2.7478 5.2198 4.8084 4.5162 2.3697 2.0065 3.3485 2.1368 2.0677 2.6452 1.6623 1.6352 1.6452 2.5947 2.7680 2.8969 3.0608 3.1220 1.1895 1.5074 1.4100 1.2284 1.5477 1.3442 1.2267 1.2293 1.2441 1.2264 1.0576 1.0567 1.0505 1.0550 1.0554 1.0558 1.0807 10.0769 9.7785 9.4054 8.9434 1.0855 1.0793 1.0394 1.0388 1.0376 1.0841 1.0566 1.0961 1.0926 1.0934 1.1093 1.1028 1.1026 1.1015 0.0056 0.0052 0.0038 0.0054 0.0064 0.0171 0.0088 0.0092 0.0146 0.0069 0.0081 0.0299 0.0618 0.0507 0.1461 0.1387 0.2396 0.2156 0.1578 0.3293 0.2676 0.3503 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