Gaussian 09 GINC-KIMIK2064 CBGUSER 000093732 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:8,6,4,3,5,7,10,9,11,12,1,2/CRV:6.3,7.3,10.3,12.1/rA:30OO1CCCCC3CCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7s9;s9;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7879.inp" -scrdir="/scratch/" chk=000093732.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 000093732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 11 11 11 12 30 12 4 5 13 14 6 15 16 7 17 18 8 19 20 10 21 22 23 24 10 11 25 26 27 12 28 29 1.3589 0.9809 1.2231 1.5327 1.533 1.0975 1.0976 1.5309 1.0969 1.0971 1.5026 1.097 1.097 1.5208 1.0966 1.0966 1.3418 1.086 1.0946 1.0945 1.0944 1.5047 1.5308 1.0976 1.0978 1.0886 1.5124 1.096 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 10 6 6 6 22 22 23 10 10 10 11 11 25 7 7 9 9 9 9 12 12 28 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 30 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 21 22 23 24 23 24 24 11 25 26 25 26 26 9 27 27 12 28 29 28 29 29 2 11 11 111.8664 112.9576 109.2224 108.9797 109.3486 109.4548 106.6828 113.2685 109.229 109.0985 109.1514 109.089 106.8005 113.0185 109.1898 109.1298 110.7735 107.9022 106.6071 113.6206 109.302 109.2892 108.7168 108.8689 106.8195 123.5876 116.1359 120.2703 110.8636 110.8709 110.36 108.2967 108.1805 108.1724 116.7074 107.8231 107.6282 109.1534 108.8788 106.1471 127.2806 118.1845 114.533 111.8701 110.1104 110.0369 107.7753 107.6665 109.3012 123.0872 111.3904 125.5223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 30 30 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 17 17 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 11 11 25 25 26 26 10 10 10 25 25 25 26 26 26 9 9 28 28 29 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 2 11 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 10 21 10 21 10 21 22 23 24 22 23 24 22 23 24 9 27 9 27 7 27 7 27 7 27 12 28 29 12 28 29 12 28 29 1 2 1 2 1 2 -0.0075 179.9989 -179.6503 58.4655 -57.9402 58.4281 -63.4561 -179.8618 -57.7665 -179.6507 63.9436 177.1563 -59.0713 57.0984 -60.9931 62.7793 178.949 55.5401 179.3125 -64.5177 178.6152 56.9971 -59.5801 -59.4572 178.9247 62.3475 56.8998 -64.7184 178.7045 123.604 -57.3036 0.7071 179.7995 -115.6376 63.4548 60.1154 -60.2079 179.9564 -177.941 61.7357 -58.1 -61.9226 177.7541 57.9184 179.9159 -0.6232 0.8593 -179.6797 -2.9104 177.6119 120.289 -59.1887 -125.589 54.9333 -179.7614 -59.9405 60.604 57.728 177.5488 -61.9066 -57.7339 62.0869 -177.3685 -179.0324 0.9742 59.7862 -120.2073 -58.0141 121.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5048 LenP2D= 16600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.91D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00333 0.00344 0.00360 0.00490 0.00594 0.00603 0.00722 0.01593 0.01619 0.02231 0.02858 0.03445 0.03483 0.03542 0.03664 0.03830 0.04065 0.04544 0.04796 0.04811 0.04880 0.05005 0.05361 0.05470 0.05535 0.05620 0.08325 0.08440 0.08481 0.09280 0.09492 0.09779 0.12231 0.12261 0.12288 0.12790 0.13105 0.13191 0.13729 0.15999 0.16000 0.16000 0.16054 0.16182 0.21126 0.21846 0.21896 0.21906 0.21931 0.21989 0.22005 0.22334 0.23563 0.25806 0.28572 0.29302 0.29309 0.29391 0.29943 0.31143 0.31568 0.32586 0.32948 0.33949 0.33962 0.33971 0.33980 0.34004 0.34016 0.34041 0.34061 0.34067 0.34150 0.34178 0.34278 0.34293 0.34307 0.34921 0.35213 0.41342 0.51218 0.58993 0.89500 RFO step: Lambda=-5.77147302D-06. 1 2 3 0.00201337 0.00000590 0.00000000 0.00000585 0.00000367 0.00000367 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.65883 1.88307 2.36485 2.92005 2.93469 2.09490 2.09795 2.92127 2.09817 2.09864 2.86154 2.09429 2.10051 2.91811 2.09622 2.09614 2.56891 2.08144 2.09111 2.09117 2.08934 2.86538 2.90541 2.09590 2.09539 2.08209 2.86136 2.09319 2.09276 1.89943 1.96951 1.91538 1.90846 1.90430 1.90620 1.85657 1.97723 1.90835 1.90803 1.90590 1.90679 1.85345 1.97234 1.91076 1.88579 1.91678 1.91489 1.85966 1.97094 1.90511 1.90474 1.91244 1.91265 1.85430 2.17866 2.01265 2.09181 1.93626 1.93681 1.94756 1.87763 1.88130 1.88148 2.00234 1.90845 1.91045 1.90451 1.90467 1.82505 2.22078 2.05865 2.00376 1.96674 1.94189 1.94298 1.88191 1.88315 1.84139 2.12056 1.93666 2.22594 0.00532 3.13989 3.14082 1.01082 -1.01145 1.01307 -1.11693 -3.13920 -1.01715 3.13603 1.11376 3.09703 -1.04375 0.97491 -1.05218 1.09022 3.10888 0.97054 3.11294 -1.15158 -3.13549 1.01593 -1.00372 -1.00412 -3.13589 1.12765 1.01609 -1.11568 -3.13533 2.11748 -1.01231 -0.02156 3.13183 -2.06007 1.09333 1.04285 -1.04349 3.14097 -3.11268 1.08416 -1.01456 -1.08447 3.11238 1.01366 -3.13347 0.00892 -0.00418 3.13821 0.00103 -3.14134 2.14688 -0.99549 -2.14658 0.99424 -3.13851 -1.02240 1.02617 0.99672 3.11282 -1.12179 -0.98780 1.12830 -3.10630 -3.12173 0.01231 1.01155 -2.13759 -0.96955 2.16448 -0.00044 -0.00042 -0.00117 -0.00003 -0.00005 0.00000 -0.00006 0.00001 -0.00004 -0.00003 0.00012 -0.00007 -0.00005 -0.00001 -0.00002 -0.00003 0.00018 -0.00006 -0.00005 -0.00005 -0.00004 -0.00012 0.00011 -0.00006 0.00003 -0.00005 0.00030 -0.00006 -0.00011 0.00029 0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00003 -0.00003 0.00007 0.00002 -0.00009 0.00001 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 -0.00004 0.00006 -0.00002 0.00006 0.00006 -0.00011 -0.00002 0.00001 0.00001 -0.00009 -0.00002 -0.00005 0.00007 0.00010 0.00002 -0.00003 0.00014 -0.00011 -0.00005 -0.00013 -0.00005 0.00012 -0.00001 0.00013 0.00048 -0.00033 -0.00015 -0.00016 0.00018 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00004 -0.00005 -0.00003 -0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00003 0.00008 -0.00010 -0.00007 -0.00003 -0.00019 0.00017 -0.00008 0.00028 -0.00029 0.00007 -0.00253 -0.00045 -0.00037 0.00031 -0.00028 -0.00003 -0.00007 -0.00002 -0.00008 -0.00008 0.00048 -0.00011 0.00002 0.00038 -0.00003 -0.00005 0.00028 -0.00012 -0.00009 -0.00009 -0.00002 0.00028 0.00027 -0.00009 -0.00007 -0.00007 0.00154 -0.00023 -0.00024 0.00290 0.00030 -0.00023 -0.00025 -0.00005 0.00028 -0.00007 0.00010 -0.00009 -0.00006 -0.00003 -0.00003 0.00013 0.00049 0.00006 0.00023 -0.00015 -0.00051 -0.00015 0.00055 -0.00014 -0.00010 -0.00013 -0.00016 -0.00006 0.00012 0.00001 -0.00013 0.00034 0.00026 -0.00025 -0.00002 -0.00018 -0.00016 -0.00001 -0.00027 -0.00037 0.00011 0.00020 0.00038 0.00016 0.00035 -0.00051 -0.00045 -0.00071 -0.00054 0.00037 -0.00019 0.00168 0.00132 -0.00016 -0.00121 -0.00359 0.00378 0.00021 0.00025 0.00018 0.00023 0.00027 0.00020 0.00059 0.00063 0.00056 0.00058 0.00077 0.00075 0.00045 0.00064 0.00062 0.00050 0.00069 0.00068 -0.00189 -0.00199 -0.00179 -0.00196 -0.00206 -0.00186 -0.00185 -0.00195 -0.00174 0.00265 0.00143 0.00234 0.00112 0.00291 0.00169 0.00004 -0.00033 -0.00013 0.00014 -0.00023 -0.00003 -0.00010 -0.00047 -0.00027 -0.00054 -0.00100 0.00073 0.00027 -0.00318 -0.00273 -0.00326 -0.00281 -0.00315 -0.00271 0.00000 -0.00035 0.00095 0.00028 -0.00007 0.00123 -0.00034 -0.00069 0.00061 -0.00421 0.00370 -0.00328 0.00463 -0.00532 0.00258 0.00079 -0.00049 -0.00096 -0.00044 -0.00010 -0.00002 -0.00015 -0.00002 -0.00009 -0.00009 -0.00012 -0.00014 -0.00021 -0.00051 -0.00008 -0.00009 -0.00005 -0.00012 -0.00012 -0.00011 -0.00014 -0.00063 0.00012 -0.00013 0.00006 -0.00014 -0.00028 -0.00012 -0.00012 -0.00041 -0.00022 0.00002 -0.00001 -0.00010 0.00020 0.00011 -0.00037 -0.00018 0.00015 0.00018 0.00007 0.00018 -0.00027 -0.00011 0.00040 0.00030 -0.00051 0.00021 -0.00017 0.00035 0.00023 -0.00022 -0.00027 0.00011 -0.00035 0.00038 -0.00004 0.00017 0.00019 -0.00069 0.00024 0.00008 0.00003 -0.00054 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2.65709 1.88212 2.36352 2.91992 2.93431 2.09485 2.09773 2.92122 2.09800 2.09848 2.86191 2.09404 2.10031 2.91797 2.09610 2.09601 2.56914 2.08121 2.09091 2.09097 2.08918 2.86503 2.90580 2.09568 2.09538 2.08188 2.86262 2.09284 2.09241 1.90192 1.96959 1.91517 1.90820 1.90416 1.90668 1.85662 1.97696 1.90808 1.90811 1.90605 1.90683 1.85376 1.97255 1.91071 1.88643 1.91693 1.91387 1.85972 1.97132 1.90531 1.90487 1.91208 1.91222 1.85435 2.17844 2.01305 2.09165 1.93677 1.93726 1.94662 1.87785 1.88121 1.88135 2.00180 1.90786 1.90954 1.90518 1.90536 1.82587 2.22064 2.05953 2.00301 1.96596 1.94085 1.94195 1.88237 1.88334 1.84385 2.12280 1.93542 2.22497 0.00147 -3.13947 3.14152 1.01171 -1.01083 1.01405 -1.11576 -3.13830 -1.01597 3.13741 1.11487 3.09810 -1.04238 0.97668 -1.05143 1.09128 3.11034 0.97154 3.11425 -1.14988 -3.13631 1.01516 -1.00474 -1.00537 -3.13708 1.12620 1.01532 -1.11640 -3.13630 2.11510 -1.01569 -0.02414 3.12826 -2.06221 1.09018 1.04386 -1.04338 3.14157 -3.11141 1.08453 -1.01370 -1.08358 3.11236 1.01413 -3.13350 0.00819 -0.00316 3.13853 0.00116 -3.14052 2.14704 -0.99465 -2.14626 0.99525 -3.14105 -1.02565 1.02468 0.99482 3.11022 -1.12264 -0.99139 1.12401 -3.10885 -3.12601 0.01628 1.00877 -2.13212 -0.97551 2.16678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001169 0.000139 0.007852 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.708399e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 11 11 11 12 30 12 4 5 13 14 6 15 16 7 17 18 8 19 20 10 21 22 23 24 10 11 25 26 27 12 28 29 1.407 0.9965 1.2514 1.5452 1.553 1.1086 1.1102 1.5459 1.1103 1.1106 1.5143 1.1082 1.1115 1.5442 1.1093 1.1092 1.3594 1.1015 1.1066 1.1066 1.1056 1.5163 1.5375 1.1091 1.1088 1.1018 1.5142 1.1077 1.1074 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0012|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 10 6 6 6 22 22 23 10 10 10 11 11 25 7 7 9 9 9 9 12 12 28 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 30 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 10 21 21 22 23 24 23 24 24 11 25 26 25 26 26 9 27 27 12 28 29 28 29 29 2 11 11 108.8293 112.8445 109.7429 109.3466 109.1083 109.2169 106.3734 113.287 109.3406 109.322 109.1999 109.2512 106.1947 113.0067 109.4786 108.0478 109.8235 109.7152 106.5506 112.9264 109.1549 109.1334 109.5749 109.5865 106.2433 124.8279 115.3166 119.8521 110.9395 110.9713 111.5868 107.5802 107.7908 107.8008 114.7258 109.346 109.4605 109.1206 109.1298 104.5674 127.2411 117.9522 114.8067 112.6857 111.2622 111.3245 107.8253 107.8968 105.5037 121.4993 110.9622 127.5371 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 30 30 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 17 17 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 11 11 25 25 26 26 10 10 10 25 25 25 26 26 26 9 9 28 28 29 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 2 11 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 10 21 10 21 10 21 22 23 24 22 23 24 22 23 24 9 27 9 27 7 27 7 27 7 27 12 28 29 12 28 29 12 28 29 1 2 1 2 1 0.305 -180.0975 179.9555 57.9156 -57.952 58.0448 -63.9951 -179.8627 -58.2786 179.6814 63.8138 177.4469 -59.8026 55.8581 -60.2855 62.465 178.1257 55.6079 178.3583 -65.9809 -179.6501 58.2084 -57.5091 -57.5317 -179.6732 64.6093 58.2179 -63.9236 -179.6411 121.3227 -58.0009 -1.2356 179.4409 -118.0333 62.6432 59.7509 -59.7875 179.9645 -178.3436 62.118 -58.13 -62.1354 178.3262 58.0782 -179.5345 0.5111 -0.2395 179.8061 0.059 -179.9853 123.0071 -57.0372 -122.9901 56.9656 -179.8231 -58.5795 58.7954 57.1077 178.3514 -64.2738 -56.5966 64.6471 -177.9781 -178.8617 0.7054 57.9578 -122.475 -55.5514 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003 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 0 152.1058 AuxInfo=1/0/N:8,6,4,3,5,7,10,9,11,12,1,2/CRV:6.3,7.3,10.3,12.1/rA:30OO1CCCCC3CCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7s9;s9;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270965 0.000000 7.412448 7.541238 0.000000 8.916023 9.017401 1.532739 0.000000 6.778243 6.682328 1.532982 2.555835 0.000000 9.752435 10.008297 2.558660 1.530875 3.927239 0.000000 5.299493 5.211741 2.531632 3.897783 1.502573 5.089626 0.000000 11.220727 11.445836 3.922483 2.553825 5.109480 1.520783 6.414631 0.000000 3.723068 2.825517 4.924899 6.328503 3.938500 7.442652 2.551616 8.812820 0.000000 4.953666 4.328018 3.616093 4.925654 2.507791 6.134273 1.341835 7.438276 1.504730 0.000000 2.373456 2.435744 5.313666 6.800285 4.522719 7.785916 3.021032 9.219377 1.530787 2.584182 0.000000 1.358927 1.223072 6.793063 8.292198 6.018271 9.236042 4.516252 10.689256 2.521022 3.901994 1.512418 0.000000 7.360177 7.344990 1.097456 2.159009 2.160841 2.787424 2.786906 4.213870 4.802215 3.595774 5.281565 6.681595 0.000000 7.057242 7.514520 1.097597 2.155992 2.162308 2.778561 2.746745 4.192297 5.108790 3.989003 5.173701 6.629688 1.760887 0.000000 9.393034 9.236811 2.158717 1.096947 2.783126 2.156085 4.196361 2.792531 6.463944 4.999015 7.161754 8.634040 2.504769 3.060559 0.000000 9.150938 9.364714 2.157126 1.097062 2.777044 2.155368 4.162562 2.771919 6.687264 5.281306 7.075458 8.586775 3.061563 2.502640 1.761394 0.000000 7.384228 6.963449 2.158446 2.787338 1.096973 4.215509 2.151809 5.240309 4.139911 2.635603 5.038944 6.469853 2.501778 3.064689 2.564427 3.108944 0.000000 7.105595 7.162658 2.157721 2.771049 1.097034 4.200716 2.115327 5.208760 4.509555 3.164859 4.947326 6.438187 3.063083 2.514194 3.091736 2.540041 1.759182 0.000000 9.471119 9.973100 2.776781 2.157758 4.206269 1.096598 5.189598 2.141401 7.552074 6.349347 7.677472 9.102055 3.097157 2.545063 3.060470 2.510295 4.737599 4.391870 0.000000 9.734468 9.880335 2.796634 2.157589 4.222832 1.096591 5.236619 2.143353 7.378596 6.136626 7.783567 9.174535 2.576406 3.118146 2.495094 3.059856 4.407296 4.739107 1.760953 0.000000 4.715220 5.084243 2.848444 4.271801 2.207909 5.295652 1.086034 6.675357 2.812750 2.109303 2.685803 4.182105 3.176777 2.621881 4.799946 4.445656 3.101561 2.550426 5.166812 5.497444 0.000000 11.653728 11.673836 4.252384 2.820362 5.277916 2.167157 6.652315 1.094579 8.965233 7.541574 9.541395 11.009271 4.446313 4.761357 2.613984 3.130130 5.178220 5.434303 3.060548 2.501038 7.074064 0.000000 11.431301 11.751646 4.238728 2.821158 5.264495 2.167200 6.614415 1.094513 9.108633 7.716302 9.453069 10.947005 4.768384 4.403572 3.163223 2.592640 5.464530 5.132343 2.497606 3.061912 6.817336 1.774338 0.000000 11.837495 12.148749 4.715367 3.496128 6.025478 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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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13229 0.85943 0.95190 0.86793 1.08301 1.14039 1.25456 0.27123 0.34745 0.48912 1.13248 0.85921 0.97499 0.83904 1.22178 1.15061 1.02725 0.34004 0.33339 0.33908 1.17428 0.81422 0.72716 0.59706 0.86471 0.89337 0.91114 0.04621 0.14552 0.20052 1.17427 0.81422 0.72673 0.59613 0.86689 0.89578 0.90900 0.04861 0.15008 0.16883 1.17424 0.81415 0.72551 0.64489 0.87325 0.90248 0.91427 0.07822 0.15953 0.18859 1.17426 0.81426 0.72619 0.58848 0.86506 0.89763 0.91156 0.04097 0.16183 0.18610 1.17442 0.81403 0.75383 0.47127 0.90322 0.90603 0.79230 0.00461 0.12898 0.22064 1.17422 0.81434 0.72681 0.66965 0.88034 0.92115 0.92157 0.14032 0.22351 0.22635 1.17422 0.81423 0.72571 0.62001 0.89008 0.87857 0.92712 0.07265 0.10105 0.18669 1.17443 0.81408 0.75253 0.50502 0.89638 0.90746 0.79308 0.05093 0.13605 0.21542 1.17419 0.81419 0.72805 0.62265 0.85436 0.91675 0.93737 0.11671 0.13244 0.20271 1.17461 0.81390 0.80869 0.21176 0.92695 0.78687 0.74161 0.14335 0.08143 0.15901 0.51787 0.27150 0.51903 0.28694 0.51905 0.28739 0.51860 0.29294 0.51829 0.27365 0.51604 0.28340 0.51938 0.28273 0.51933 0.28028 0.52470 0.23215 0.51556 0.27285 0.51560 0.27304 0.51590 0.26631 0.51272 0.25984 0.51283 0.26150 0.52157 0.25775 0.51022 0.23769 0.51053 0.23958 0.47835 0.14258 0.8449 -1.1273 -0.6086 1.5346 -76.0761 -74.0007 -75.2820 8.5871 3.7342 -0.4859 -0.9565 1.1189 -0.1624 8.5871 3.7342 -0.4859 -85.1554 7.1194 0.2382 -21.4972 -61.9008 -22.5109 -13.8537 -0.5866 4.6739 9.2040 -6512.2590 -433.8917 -179.8552 420.9184 147.8900 21.2294 1.6225 -14.0213 1.0140 -1119.1015 -1146.9754 -108.7667 -32.4062 -8.9765 4.3394 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 0 152.1058 AuxInfo=1/0/N:8,6,4,3,5,7,10,9,11,12,1,2/CRV:6.3,7.3,10.3,12.1/rA:30OO1CCCCC3CCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7s9;s9;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320694 0.000000 7.343362 7.603426 0.000000 8.859032 9.102373 1.545226 0.000000 6.754909 6.770555 1.552971 2.581223 0.000000 9.673352 10.079230 2.581885 1.545868 3.967663 0.000000 5.279452 5.276690 2.557912 3.933155 1.514264 5.139307 0.000000 11.169360 11.541108 3.960121 2.575664 5.156833 1.544195 6.475844 0.000000 3.778879 2.901111 4.963370 6.384423 3.984248 7.499164 2.577205 8.884134 0.000000 4.978530 4.411154 3.652824 4.978327 2.547994 6.190805 1.359411 7.505669 1.516295 0.000000 2.407624 2.483497 5.281646 6.785653 4.510824 7.767771 2.998576 9.224162 1.537475 2.571615 0.000000 1.406991 1.251425 6.763579 8.280659 6.016901 9.213067 4.502798 10.690947 2.540126 3.910312 1.514168 0.000000 7.283274 7.394029 1.108572 2.184938 2.183526 2.818123 2.807336 4.255594 4.820763 3.612204 5.231504 6.639085 0.000000 6.941772 7.537307 1.110190 2.181025 2.186137 2.814377 2.773484 4.254309 5.136196 4.021926 5.123126 6.566964 1.776324 0.000000 9.370400 9.350875 2.181031 1.110303 2.807573 2.179769 4.231667 2.798913 6.526957 5.053442 7.161009 8.647273 2.541648 3.096982 0.000000 9.101910 9.459063 2.180977 1.110553 2.807668 2.180621 4.205501 2.805218 6.758517 5.349936 7.077051 8.586543 3.099206 2.535196 1.775923 0.000000 7.391345 7.075819 2.188091 2.825847 1.108249 4.265329 2.158572 5.288173 4.183776 2.667585 5.035588 6.488649 2.529847 3.100811 2.597168 3.154971 0.000000 7.115463 7.285680 2.171825 2.773386 1.111540 4.221817 2.159661 5.234846 4.598067 3.247032 4.981845 6.475461 3.087998 2.536540 3.090483 2.538787 1.779202 0.000000 9.375907 10.033185 2.810613 2.178419 4.256930 1.109270 5.252371 2.182387 7.617840 6.418202 7.664324 9.073406 3.141641 2.586727 3.093607 2.532116 4.798967 4.421696 0.000000 9.627323 9.922554 2.804786 2.178112 4.252504 1.109232 5.266820 2.182509 7.405660 6.166757 7.733368 9.121952 2.585190 3.131930 2.535555 3.094066 4.449395 4.757033 1.774604 0.000000 4.648008 5.110594 2.871574 4.303955 2.220956 5.343292 1.101453 6.741681 2.836492 2.133500 2.647634 4.135894 3.199579 2.637479 4.837374 4.481234 3.119157 2.588337 5.223944 5.524952 0.000000 11.605839 11.766926 4.280037 2.841424 5.310633 2.197814 6.695087 1.106566 9.018611 7.589123 9.533297 11.005830 4.474901 4.815705 2.611121 3.167912 5.208136 5.448812 3.108379 2.548276 7.125477 0.000000 11.397290 11.861420 4.284388 2.842213 5.314734 2.198243 6.684168 1.106601 9.195216 7.796592 9.477503 10.965845 4.820340 4.478612 3.159458 2.618671 5.512134 5.157326 2.548497 3.108761 6.893733 1.785713 0.000000 11.804006 12.263765 4.780764 3.539791 6.099153 2.205273 7.335106 1.105630 9.692134 8.368576 9.960141 11.392450 4.945629 4.944440 3.816432 3.821577 6.277299 6.228524 2.531637 2.531472 7.525434 1.787327 1.787470 0.000000 4.060199 2.816327 5.383482 6.802507 4.591110 7.804352 3.290093 9.206331 1.109105 2.154875 2.170497 2.762923 5.013862 5.622503 6.873086 7.324087 4.666143 5.366456 7.974224 7.554203 3.614295 9.287430 9.634753 9.956673 0.000000 4.068907 2.801865 5.772231 7.108108 4.596399 8.331555 3.291158 9.652148 1.108831 2.156140 2.170412 2.759000 5.722253 6.003655 7.167664 7.389642 4.665983 5.060456 8.496797 8.297702 3.616739 9.729723 9.901620 10.517548 1.754497 0.000000 5.931196 5.038580 3.911600 5.028600 2.753937 6.298718 2.113310 7.496984 2.216973 1.101794 3.552039 4.752422 3.792696 4.534957 4.858809 5.454568 2.405463 3.493538 6.705995 6.225854 3.097694 7.418535 7.828818 8.398720 2.541668 2.542887 0.000000 2.630905 3.172109 5.252938 6.687355 4.376365 7.739055 2.945171 9.144751 2.196793 2.846481 1.107668 2.132244 5.431861 4.998184 7.134963 6.805659 5.017185 4.602615 7.571903 7.861240 2.403266 9.508484 9.269685 9.919683 3.102831 2.557065 3.871711 0.000000 2.613390 3.180219 4.826411 6.365964 4.376471 7.171493 2.949494 8.676491 2.197406 2.848956 1.107440 2.133010 4.681384 4.537281 6.843159 6.740206 5.022337 4.944347 6.983510 7.073568 2.405980 9.058896 8.988768 9.325791 2.555373 3.102940 3.873711 1.763274 0.000000 0.996475 2.385681 8.311434 9.833934 7.708564 10.638341 6.218349 12.141651 4.502123 5.812815 3.272643 1.969161 8.210627 7.923573 10.324147 10.091635 8.302473 8.079922 10.342018 10.559458 5.629768 12.568295 12.385471 12.764716 4.654575 4.660974 6.704916 3.543284 3.530233 0.000000 2.7421091 0.1976658 0.1894269 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= 149 149 149 149 149 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 5886 NPrTT= 29226 LenC2= 5046 LenP2D= 16553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.00D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.212995464655 -541.250834784926 -0.037839320271 -541.472775028751 -0.221940243825 -540.657879457170 0.814895571581 -541.496246068682 -0.838366611513 -541.582064080499 -0.085818011816 -541.583051635085 -0.000987554587 -541.583152476333 -0.000100841247 -541.583163725939 -0.000011249607 -541.583363590855 -0.000199864915 -541.583363281994 0.000000308861 -541.583363740650 -0.000000458656 -541.583363752881 -0.000000012231 -541.583363766388 -0.000000013508 -541.583363767764 -0.000000001376 -541.583363767821 -0.000000000056 -541.583363767830 -0.000000000010 -541.583363768 17 5.394535513739e+02 -2.562432509376e+03 8.313529693627e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.32418075e-01 -4.43499849e-01 -2.39432220e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002067155 -0.028298139 -0.013036798 -0.028980351 0.028629255 0.019357129 0.003634158 -0.000246517 -0.000079052 -0.001083690 -0.002141552 0.000986391 -0.002007190 -0.002396683 -0.000549822 -0.003374134 -0.000335029 0.000360425 0.008814864 0.000624994 -0.002138714 0.002804430 0.000195869 0.000076852 0.000508860 0.001624502 -0.000960958 -0.010317088 -0.000218042 0.003222124 0.001055886 0.005503540 0.003216784 0.031473000 0.000813175 -0.006854007 -0.002231790 -0.000520379 0.006831037 -0.001919251 -0.007402928 -0.001987505 0.001906131 0.007996919 0.001889052 0.001773331 0.001073937 -0.008285346 -0.000508546 0.006670103 0.002234917 0.004919696 0.000187930 -0.008752558 -0.003226257 -0.007542887 -0.001594488 -0.002771466 -0.000999097 0.007723894 -0.002204539 -0.009185591 -0.002917965 0.003113623 0.006749696 0.001786486 0.002738350 0.000446927 -0.007141192 0.006098990 -0.003876302 0.002589580 -0.004303147 0.001883171 0.006285638 -0.005976652 0.005054441 -0.000375363 0.002372603 0.007696489 0.002825879 0.003278054 -0.004824449 -0.005790863 0.004188238 -0.007100071 -0.001548144 -0.011843268 -0.000063284 0.002626588 0.031473000 0.007919085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.589710675708 -541.589982448176 -0.000271772468 -541.589975193523 0.000007254654 -541.589985010903 -0.000009817381 -541.590138103735 -0.000153092832 -541.590137131149 0.000000972586 -541.590138344903 -0.000001213754 -541.590138366351 -0.000000021448 -541.590138379620 -0.000000013269 -541.590138379931 -0.000000000311 -541.590138379927 0.000000000004 -541.590138380 11 5.387582444828e+02 -2.549270073728e+03 8.251873624084e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.811053 -18.769446 -10.040362 -9.919411 -9.904584 -9.899607 -9.896896 -9.893631 -9.888852 -9.887929 -9.886489 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0.925178 0.932840 0.948014 0.968128 1.002107 1.002647 1.006626 1.014345 1.052418 1.057925 1.081929 1.084566 1.120718 1.130845 1.136749 1.180759 1.186922 1.188164 1.223091 1.289374 1.317168 1.358269 1.448943 1.483613 1.566076 1.681301 22.390002 22.440041 22.520094 22.581997 22.605701 22.635302 22.652501 22.676770 22.684340 22.737436 41.452675 41.522506 29.116205 29.117269 15.957562 15.955821 15.957603 15.956417 15.956427 15.957402 15.958378 15.958975 15.958286 15.957760 2.509151 2.857824 1.421718 1.359260 1.444709 1.484043 1.486163 1.560337 1.684484 1.433133 1.179681 1.279018 1.496757 1.055030 0.874251 2.214643 1.099723 1.224963 1.402465 1.228196 1.142136 1.178045 2.051900 1.140789 1.293847 1.296779 1.201611 1.237513 1.091452 1.172012 2.397203 1.123491 1.335664 2.437866 1.175162 2.263050 1.377775 1.558373 1.037042 1.005243 1.113965 1.037635 1.049145 1.098210 1.215583 1.433960 1.719114 1.488544 1.212550 1.429330 1.188028 1.073597 1.093361 1.031121 1.140276 1.315876 1.200941 1.236855 1.269238 1.490288 1.547175 1.619044 1.180390 1.299385 1.576643 1.560999 1.146107 1.179004 1.245926 1.141733 1.251047 1.343837 1.715518 1.331827 1.880754 1.527784 1.721053 1.367929 1.462522 1.593964 1.860442 2.209227 2.258199 2.167604 2.134503 2.064893 1.459063 3.016364 2.460300 2.577072 2.130094 1.837176 1.978985 2.372356 2.030938 2.747185 2.687775 2.066581 2.140338 2.235173 2.912823 2.598077 3.000581 2.784907 3.002118 2.996503 3.005589 3.065314 3.028533 3.080715 2.937608 2.783895 2.835597 2.801794 2.459025 2.652248 2.595909 2.570288 2.680466 2.616373 2.564324 2.628009 2.719108 2.645143 2.606667 2.740509 2.753285 2.734336 2.934529 2.773002 4.755599 5.181753 57.405975 57.403385 57.414926 57.412910 57.403538 57.393739 57.386457 57.377929 57.376446 57.388437 105.854594 105.842814 5.387582444828D+02 PT625.600S 2017-06-30T01:31:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H H 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.81105 -18.76945 -10.04036 -9.91941 -9.90458 -9.89961 -9.89690 -9.89363 -9.88885 -9.88793 -9.88649 -9.87906 -1.01698 -0.93690 -0.74296 -0.72407 -0.69779 -0.66372 -0.62491 -0.58436 -0.54573 -0.52766 -0.51173 -0.47910 -0.45204 -0.43436 -0.42030 -0.41426 -0.39153 -0.38963 -0.37397 -0.36796 -0.36408 -0.35333 -0.33720 -0.32757 -0.31844 -0.31614 -0.31106 -0.29906 -0.28695 -0.28152 -0.27766 -0.27415 -0.27199 -0.23532 -0.20994 -0.05295 -0.01266 0.03717 0.08421 0.08899 0.09391 0.10134 0.10640 0.12206 0.13258 0.13851 0.14836 0.15591 0.15765 0.15844 0.16170 0.16307 0.17769 0.18100 0.18199 0.18994 0.19403 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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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85936 0.95506 0.89153 1.07754 1.11211 1.25089 0.28996 0.35076 0.49868 1.13255 0.85916 0.97792 0.85400 1.18966 1.16117 1.02242 0.32716 0.35898 0.35033 1.17433 0.81423 0.72581 0.61270 0.85745 0.88487 0.90423 0.05170 0.14311 0.19938 1.17432 0.81424 0.72531 0.61077 0.85939 0.88910 0.90136 0.05020 0.14870 0.16702 1.17428 0.81417 0.72330 0.66348 0.86424 0.89624 0.90655 0.07982 0.16029 0.18692 1.17431 0.81428 0.72454 0.60764 0.85483 0.88981 0.90425 0.04579 0.15938 0.18208 1.17446 0.81406 0.75347 0.48665 0.89557 0.89614 0.78810 0.00148 0.12157 0.21772 1.17426 0.81436 0.72507 0.68414 0.87059 0.91359 0.91445 0.14396 0.22538 0.22799 1.17425 0.81426 0.72429 0.63599 0.88510 0.87067 0.92318 0.07846 0.10242 0.18798 1.17446 0.81412 0.75178 0.52142 0.88746 0.89880 0.79135 0.04867 0.13286 0.21367 1.17422 0.81421 0.72665 0.63404 0.84923 0.91225 0.93341 0.10827 0.13066 0.20049 1.17472 0.81387 0.80960 0.25393 0.91694 0.76890 0.72195 0.13586 0.07640 0.16420 0.51324 0.27980 0.51378 0.29644 0.51355 0.29757 0.51318 0.30170 0.51352 0.28263 0.51007 0.29413 0.51407 0.29139 0.51400 0.28977 0.51861 0.25129 0.51085 0.27931 0.51086 0.27956 0.51130 0.27277 0.50791 0.26600 0.50781 0.26477 0.51551 0.27046 0.50493 0.24082 0.50503 0.24061 0.47316 0.14953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.418263 -0.233346 -0.367817 -0.340419 -0.469283 -0.356900 -0.149228 -0.693818 -0.396590 -0.234595 -0.483430 0.163624 0.206958 0.189775 0.188882 0.185112 0.203851 0.195800 0.194540 0.196237 0.230100 0.209834 0.209577 0.215933 0.226099 0.227418 0.214030 0.254249 0.254365 0.377306 0.00000 4.92749579e-01 -3.52739889e-01 -2.15538308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2524 -0.8966 -0.5478 1.6348 -78.7608 -74.1928 -75.6066 7.6590 3.3272 -0.2102 -2.5741 1.9939 0.5801 7.6590 3.3272 -0.2102 -58.5407 8.6058 0.5050 -22.6357 -56.4581 -22.6625 -13.5998 -0.2400 5.3229 7.8528 -6661.5649 -468.9943 -185.0179 404.7416 146.8338 23.4422 3.7122 -11.5227 2.6721 -1121.9650 -1154.5215 -115.8036 -28.1169 -8.6322 4.0034 0 -541.5901384 9.626E-9 2.842E-4 -1.9137511,1.4824409,0.4313102,5.6942947,2.4737215,-0.1563044 C01 [X(C10H18O2)] 0.4927496 -0.3527399 -0.2155383 @ -0.000162543 0.000558389 -0.000046595 0.000879119 -0.000432372 -0.000785598 -0.000057289 0.000004817 -0.000027347 0.000012505 0.000056171 -0.000054925 0.000258837 0.000098734 0.000082300 -0.000059282 -0.000058616 0.000018115 -0.000016822 -0.000297221 -0.000134897 -0.000004457 0.000103863 -0.000058452 -0.000139373 0.000095181 0.000180955 -0.000059766 0.000131110 0.000067437 0.000387098 -0.000488353 -0.000666517 -0.001347868 -0.000102611 0.001401230 -0.000003089 0.000013128 -0.000002341 0.000057648 0.000039881 0.000026079 -0.000042269 -0.000034168 0.000025075 -0.000003092 -0.000003143 0.000036206 -0.000001902 -0.000053677 -0.000039283 -0.000104652 -0.000018838 0.000033276 0.000039347 0.000010311 0.000008296 0.000040583 0.000004188 -0.000022419 -0.000034802 0.000094081 -0.000037408 0.000025599 -0.000060578 0.000004174 0.000025829 -0.000003756 0.000056050 -0.000067038 -0.000005666 -0.000007965 0.000085776 0.000010384 -0.000040236 0.000101500 0.000063363 -0.000073860 -0.000121575 -0.000037801 0.000054204 -0.000005232 0.000236837 0.000030594 -0.000093023 0.000172182 0.000133923 0.000410231 -0.000095820 -0.000160072 152.1058 AuxInfo=1/0/N:8,6,4,3,5,7,10,9,11,12,1,2/CRV:6.3,7.3,10.3,12.1/rA:30OO1CCCCC3CCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7s9;s9;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000093732 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:8,6,4,3,5,7,10,9,11,12,1,2/CRV:6.3,7.3,10.3,12.1/rA:30OO1CCCCC3CCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7s9;s9;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31448.inp" -scrdir="/scratch/" chk=000093732-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093732 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001400 0.000284 0.044745 0.011782 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.023101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.7343489266 156 360 156 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,6,4,3,5,7,10,9,11,12,1,2/CRV:6.3,7.3,10.3,12.1/rA:30OO1CCCCC3CCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7s9;s9;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320694 0.000000 7.343362 7.603426 0.000000 8.859032 9.102373 1.545226 0.000000 6.754909 6.770555 1.552971 2.581223 0.000000 9.673352 10.079230 2.581885 1.545869 3.967663 0.000000 5.279452 5.276689 2.557912 3.933155 1.514264 5.139307 0.000000 11.169360 11.541109 3.960121 2.575665 5.156834 1.544196 6.475844 0.000000 3.778878 2.901112 4.963369 6.384423 3.984248 7.499164 2.577204 8.884134 0.000000 4.978529 4.411154 3.652824 4.978327 2.547994 6.190806 1.359410 7.505669 1.516295 0.000000 2.407625 2.483497 5.281646 6.785653 4.510824 7.767771 2.998576 9.224162 1.537474 2.571615 0.000000 1.406992 1.251424 6.763579 8.280659 6.016900 9.213067 4.502798 10.690947 2.540126 3.910312 1.514168 0.000000 7.283274 7.394029 1.108573 2.184938 2.183527 2.818123 2.807336 4.255594 4.820763 3.612204 5.231505 6.639085 0.000000 6.941772 7.537306 1.110190 2.181025 2.186137 2.814377 2.773484 4.254310 5.136195 4.021926 5.123126 6.566964 1.776325 0.000000 9.370400 9.350875 2.181031 1.110303 2.807574 2.179770 4.231667 2.798913 6.526957 5.053442 7.161010 8.647274 2.541649 3.096983 0.000000 9.101910 9.459062 2.180976 1.110553 2.807668 2.180621 4.205501 2.805219 6.758516 5.349935 7.077050 8.586543 3.099206 2.535196 1.775923 0.000000 7.391345 7.075819 2.188090 2.825846 1.108250 4.265329 2.158573 5.288173 4.183776 2.667585 5.035588 6.488649 2.529848 3.100811 2.597168 3.154971 0.000000 7.115462 7.285679 2.171825 2.773386 1.111539 4.221817 2.159660 5.234846 4.598066 3.247031 4.981844 6.475461 3.087998 2.536539 3.090484 2.538787 1.779202 0.000000 9.375907 10.033185 2.810613 2.178419 4.256929 1.109269 5.252371 2.182387 7.617839 6.418201 7.664324 9.073406 3.141640 2.586727 3.093608 2.532115 4.798967 4.421696 0.000000 9.627323 9.922554 2.804786 2.178112 4.252503 1.109232 5.266819 2.182509 7.405660 6.166757 7.733368 9.121951 2.585189 3.131930 2.535555 3.094066 4.449395 4.757032 1.774604 0.000000 4.648008 5.110595 2.871574 4.303954 2.220955 5.343292 1.101453 6.741681 2.836491 2.133500 2.647634 4.135894 3.199579 2.637478 4.837374 4.481233 3.119157 2.588336 5.223943 5.524951 0.000000 11.605840 11.766926 4.280037 2.841424 5.310634 2.197814 6.695088 1.106566 9.018611 7.589124 9.533297 11.005830 4.474901 4.815706 2.611121 3.167913 5.208137 5.448812 3.108379 2.548276 7.125477 0.000000 11.397290 11.861419 4.284387 2.842212 5.314733 2.198243 6.684168 1.106602 9.195215 7.796591 9.477503 10.965845 4.820340 4.478612 3.159457 2.618670 5.512134 5.157326 2.548497 3.108761 6.893732 1.785713 0.000000 11.804005 12.263764 4.780763 3.539790 6.099153 2.205272 7.335105 1.105629 9.692133 8.368575 9.960140 11.392450 4.945628 4.944440 3.816431 3.821577 6.277298 6.228523 2.531637 2.531472 7.525432 1.787327 1.787470 0.000000 4.060199 2.816327 5.383482 6.802507 4.591110 7.804352 3.290093 9.206331 1.109105 2.154875 2.170497 2.762922 5.013862 5.622502 6.873086 7.324087 4.666143 5.366456 7.974223 7.554203 3.614295 9.287430 9.634753 9.956673 0.000000 4.068907 2.801865 5.772232 7.108108 4.596400 8.331556 3.291158 9.652149 1.108831 2.156141 2.170412 2.759000 5.722254 6.003655 7.167665 7.389642 4.665983 5.060456 8.496797 8.297702 3.616740 9.729724 9.901620 10.517548 1.754496 0.000000 5.931196 5.038580 3.911599 5.028599 2.753937 6.298718 2.113310 7.496984 2.216973 1.101795 3.552039 4.752422 3.792696 4.534957 4.858809 5.454567 2.405463 3.493537 6.705995 6.225854 3.097694 7.418535 7.828818 8.398719 2.541668 2.542887 0.000000 2.630905 3.172110 5.252938 6.687355 4.376365 7.739055 2.945171 9.144752 2.196793 2.846481 1.107668 2.132245 5.431861 4.998183 7.134963 6.805658 5.017185 4.602615 7.571902 7.861239 2.403266 9.508484 9.269685 9.919683 3.102831 2.557066 3.871712 0.000000 2.613390 3.180219 4.826410 6.365964 4.376471 7.171492 2.949493 8.676491 2.197406 2.848955 1.107440 2.133010 4.681384 4.537280 6.843159 6.740205 5.022337 4.944346 6.983509 7.073567 2.405980 9.058896 8.988767 9.325790 2.555373 3.102940 3.873710 1.763274 0.000000 0.996475 2.385681 8.311435 9.833934 7.708563 10.638341 6.218349 12.141651 4.502123 5.812815 3.272644 1.969161 8.210627 7.923573 10.324147 10.091634 8.302474 8.079921 10.342018 10.559458 5.629768 12.568295 12.385471 12.764716 4.654575 4.660974 6.704916 3.543284 3.530233 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:8,6,4,3,5,7,10,9,11,12,1,2/CRV:6.3,7.3,10.3,12.1/rA:30OO1CCCCC3CCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7s9;s9;s1s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7421097 0.1976658 0.1894269 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= 5886 NPrTT= 29226 LenC2= 5046 LenP2D= 16553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.00D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.236588793505 -541.247979987882 -0.011391194377 -541.460680180622 -0.212700192740 -540.566942206697 0.893737973925 -541.500633082674 -0.933690875977 -541.588659377292 -0.088026294618 -541.589627515135 -0.000968137843 -541.589949706041 -0.000322190906 -541.589962537458 -0.000012831417 -541.590130194972 -0.000167657514 -541.590129429318 0.000000765654 -541.590130416067 -0.000000986750 -541.590130410645 0.000000005423 -541.590130421347 -0.000000010702 -541.590130422084 -0.000000000738 -541.590130422164 -0.000000000079 -541.590130422177 -0.000000000013 -541.590130422 17 5.387582735009e+02 -2.549270145746e+03 8.251873928967e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932048. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.43D+02 6.75D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 3.50D+01 1.52D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.03D-01 3.31D-02. 89 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 4.73D-05 9.08D-04. 38 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 2.66D-09 5.89D-06. 4 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 8.01D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 401 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.528 5.501 105.307 7.725 7.042 87.340 204.527 24.510 191.505 24.289 28.599 152.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT900.900S 2017-06-30T01:36:02.000+02:00 -18.81105 -18.76945 -10.04036 -9.91941 -9.90458 -9.89961 -9.89689 -9.89363 -9.88885 -9.88793 -9.88649 -9.87906 -1.01698 -0.93690 -0.74296 -0.72406 -0.69779 -0.66372 -0.62491 -0.58436 -0.54573 -0.52766 -0.51173 -0.47910 -0.45204 -0.43436 -0.42030 -0.41426 -0.39153 -0.38963 -0.37397 -0.36796 -0.36408 -0.35333 -0.33719 -0.32757 -0.31844 -0.31614 -0.31106 -0.29906 -0.28695 -0.28152 -0.27766 -0.27415 -0.27199 -0.23532 -0.20994 -0.05295 -0.01266 0.03717 0.08421 0.08899 0.09391 0.10134 0.10640 0.12206 0.13258 0.13851 0.14836 0.15591 0.15765 0.15844 0.16169 0.16307 0.17769 0.18100 0.18199 0.18994 0.19403 0.20165 0.21041 0.22450 0.23409 0.23688 0.24313 0.24874 0.25824 0.26008 0.27425 0.27635 0.28943 0.29899 0.31124 0.31470 0.31974 0.32644 0.33415 0.35148 0.36709 0.37371 0.38165 0.38674 0.41112 0.41534 0.42593 0.43291 0.44783 0.46279 0.47523 0.48791 0.49497 0.50492 0.52315 0.52763 0.57052 0.60062 0.60426 0.62866 0.64040 0.67489 0.71144 0.75726 0.78754 0.79869 0.84499 0.85323 0.87458 0.90022 0.92518 0.93284 0.94802 0.96813 1.00211 1.00265 1.00663 1.01434 1.05242 1.05792 1.08193 1.08457 1.12072 1.13084 1.13675 1.18076 1.18692 1.18816 1.22309 1.28937 1.31717 1.35827 1.44894 1.48361 1.56607 1.68130 22.39000 22.44004 22.52009 22.58200 22.60570 22.63530 22.65250 22.67677 22.68434 22.73744 41.45268 41.52251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.418266 -0.233348 -0.367824 -0.340420 -0.469277 -0.356898 -0.149207 -0.693816 -0.396577 -0.234626 -0.483426 0.163630 0.206958 0.189776 0.188882 0.185112 0.203847 0.195799 0.194541 0.196237 0.230099 0.209833 0.209576 0.215933 0.226096 0.227416 0.214039 0.254245 0.254361 0.377306 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 -0.040959 -0.233348 0.028911 0.033574 -0.069631 0.033879 0.080892 -0.058474 0.056934 -0.020586 0.025180 0.163630 0.00000 4.91745618e-01 3.56688321e-01 2.11312234e-01 1.57527859e+02 5.50091617e+00 1.05307488e+02 7.72487773e+00 7.04242513e+00 8.73398886e+01 -14.9127 -8.2205 -0.0002 0.0006 0.0008 8.9122 22.4996 26.1031 33.5557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2088 23.6603 33.4895 45.9400 87.9515 95.8329 111.0907 121.6296 151.5397 188.3118 217.5198 227.5621 287.9350 314.7362 371.7572 438.2868 460.5809 511.7000 557.7606 625.2134 642.1713 717.4089 722.5411 750.1990 808.1119 838.2044 875.4105 888.9302 920.4828 961.7500 980.1356 1001.4180 1028.2631 1029.9396 1046.8467 1064.4184 1076.1718 1104.8912 1112.9248 1142.2322 1161.6667 1195.6420 1227.1872 1237.7912 1250.7264 1269.9441 1278.5996 1279.6832 1286.8774 1303.6808 1304.3219 1322.1569 1341.0025 1349.3098 1380.9619 1386.6303 1444.4706 1458.8790 1461.9353 1462.9858 1470.1995 1476.0662 1479.2367 1487.0126 1663.9601 1688.2684 2947.9218 2951.1176 2961.3669 2968.5287 2970.7126 2974.5575 2989.8826 2993.9242 3004.8827 3010.4697 3020.0260 3040.0862 3047.3298 3067.1944 3070.2404 3073.4484 3083.2402 3505.6455 1.9950 8.4397 3.9762 2.3936 2.7670 2.8071 1.9734 2.5469 2.6334 2.9337 2.9332 1.1143 2.9979 3.1851 3.7749 3.7610 2.9130 1.7482 4.6496 3.6862 1.3174 1.3348 1.0845 1.1690 1.4362 1.3876 3.8340 1.9116 2.0648 1.4754 1.0819 3.7748 2.0595 2.2293 2.6897 1.7468 2.2664 2.2914 2.2862 2.2252 1.1904 1.5798 1.2965 1.4411 1.2893 1.1049 1.1252 1.2626 1.1184 1.4138 1.4204 1.4778 1.4820 1.6392 1.8549 1.2149 1.0842 1.0827 1.0924 1.0698 1.0773 1.0432 1.0755 1.0858 7.9568 6.2015 1.0617 1.0588 1.0603 1.0591 1.0369 1.0612 1.0966 1.0603 1.0970 1.0978 1.1022 1.1038 1.0992 1.1007 1.0993 1.0933 1.0863 1.0639 0.0005 0.0028 0.0026 0.0030 0.0126 0.0152 0.0143 0.0222 0.0356 0.0613 0.0818 0.0340 0.1464 0.1859 0.3074 0.4257 0.3641 0.2697 0.8522 0.8490 0.3201 0.4048 0.3336 0.3876 0.5526 0.5744 1.7311 0.8900 1.0307 0.8040 0.6124 2.2304 1.2830 1.3933 1.7367 1.1661 1.5465 1.6481 1.6684 1.7105 0.9465 1.3306 1.1504 1.3009 1.1883 1.0499 1.0838 1.2182 1.0913 1.4158 1.4237 1.5221 1.5702 1.7583 2.0842 1.3763 1.3328 1.3577 1.3755 1.3490 1.3719 1.3392 1.3865 1.4146 12.9800 10.4142 5.4362 5.4331 5.4784 5.4989 5.3917 5.5323 5.7759 5.5995 5.8360 5.8618 5.9229 6.0104 6.0141 6.1012 6.1052 6.0850 6.0844 7.7033 0.0369 0.8503 0.1200 0.0795 0.2987 0.6121 0.2278 0.2242 0.6435 1.2348 2.2509 0.0030 0.3472 2.3993 3.6922 16.0536 6.6437 37.0445 11.7346 15.2734 123.3199 6.2149 12.3383 0.6718 8.4028 1.6897 1.1572 5.6465 23.6100 17.8024 52.2917 5.0753 3.7006 63.8161 84.9265 105.6799 0.7503 13.3677 2.7912 10.0856 0.0531 0.2562 1.9772 3.8993 0.5443 0.1397 1.7750 3.1438 1.1077 23.3825 8.7751 19.2213 4.1514 0.9235 37.4098 11.8151 25.6173 2.4477 29.7937 0.2126 1.7638 12.2759 4.4933 20.5715 206.8534 8.0925 14.4766 14.5483 4.5356 120.3794 34.6375 15.7480 3.6256 11.9709 4.7336 8.9062 1.3458 82.2244 18.4450 92.4606 53.5533 3.1633 76.2059 20.2937 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 1 1 1 1 -0.03 -0.02 -0.05 0.01 -0.04 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