Gaussian 09 GINC-KIMIK2022 CBGUSER 000268019 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:11,10,9,8,6,4,2,3,5,7,1/CRV:3.3,4.3/rA:31OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10797.inp" -scrdir="/scratch/" chk=000268019.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000268019 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 7 28 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 22 23 9 24 10 25 11 26 27 29 30 31 1.4449 0.9736 1.5348 1.5341 1.1075 1.1074 1.5313 1.1075 1.1076 1.5366 1.107 1.1076 1.5289 1.1089 1.1089 1.5002 1.1105 1.1086 1.1037 1.1037 1.3362 1.0899 1.5009 1.0901 1.5283 1.1114 1.1092 1.0966 1.0954 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 1 1 1 5 5 22 6 6 9 8 8 10 9 9 9 11 11 26 10 10 10 29 29 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 28 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 9 24 24 10 25 25 11 26 27 26 27 27 29 30 31 30 31 31 110.1571 111.3738 109.8431 109.8749 109.9297 109.9386 105.7271 111.1885 109.7678 109.7426 110.0266 110.0325 105.9488 111.4013 110.013 110.1041 109.8975 109.4641 105.8079 111.3711 110.9392 110.9382 109.2103 109.2159 104.9533 111.1944 110.0417 109.7331 108.9975 111.2729 105.4408 104.205 108.7875 108.7598 112.4494 112.4522 109.928 123.3712 114.7326 121.8944 123.3475 121.9027 114.7474 111.7634 108.8153 111.1775 109.8484 109.5489 105.4913 111.2413 111.2153 111.7096 107.5776 107.3373 107.5477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 28 28 28 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 6 6 24 24 8 8 8 25 25 25 9 9 9 26 26 26 27 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 22 23 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 9 24 9 24 9 24 10 25 10 25 11 26 27 11 26 27 29 30 31 29 30 31 29 30 31 179.7494 59.6042 -60.1158 179.9723 57.9938 -58.059 -57.9966 -179.975 63.9721 57.9079 -64.0706 179.8766 179.9356 -57.9383 58.2964 57.9546 -179.9194 -63.6847 -58.0369 64.0892 -179.6762 179.9043 -58.2218 58.0239 -58.2677 63.6061 179.8519 58.1042 179.9781 -63.7762 -179.9382 59.1911 -56.3995 57.869 -63.0017 -178.5923 -57.928 -178.7987 65.6107 179.8511 -62.5004 62.2342 56.9805 174.6291 -60.6363 -57.2757 60.3729 -174.8926 127.3803 -53.1136 -111.1372 68.3689 4.725 -175.7689 178.2886 -1.1189 -1.183 179.4095 135.301 -103.2152 12.5453 -45.2529 76.2309 -168.0086 -58.4526 -178.3502 61.4736 -179.3376 60.7648 -59.4114 65.2262 -54.6714 -174.8476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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= 5671 NPrTT= 27786 LenC2= 4896 LenP2D= 16089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.62D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00278 0.00305 0.00313 0.00351 0.00354 0.00384 0.00756 0.01097 0.01649 0.01671 0.02911 0.03424 0.03461 0.03483 0.03541 0.04043 0.04151 0.04755 0.04778 0.04789 0.04810 0.05384 0.05452 0.05517 0.05527 0.05589 0.06123 0.08277 0.08347 0.08376 0.08422 0.09398 0.09474 0.11016 0.12180 0.12205 0.12218 0.12277 0.12666 0.12881 0.13520 0.14608 0.15982 0.16000 0.16004 0.16027 0.16861 0.21479 0.21894 0.21905 0.21934 0.21956 0.21983 0.22010 0.22555 0.24263 0.28848 0.29018 0.29211 0.29424 0.29594 0.30258 0.32304 0.32429 0.32537 0.32668 0.32714 0.32720 0.32744 0.32859 0.32863 0.32870 0.32875 0.32912 0.32926 0.33262 0.33282 0.33364 0.34078 0.34177 0.34297 0.34799 0.34960 0.42503 0.52396 0.58934 RFO step: Lambda=-2.84763884D-08. 1 2 0.00056125 0.00000045 0.00000042 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.78676 1.87151 2.92040 2.91968 2.09745 2.09779 2.92095 2.09853 2.09810 2.93379 2.09764 2.09485 2.89222 2.09262 2.09262 2.86224 2.10032 2.09408 2.10236 2.10250 2.56827 2.08429 2.86392 2.08421 2.93102 2.09799 2.09221 2.08790 2.08951 2.09047 1.90986 1.97648 1.90716 1.90683 1.90816 1.90701 1.85420 1.96833 1.90420 1.90494 1.91313 1.91395 1.85587 1.96894 1.90862 1.91654 1.90572 1.90400 1.85662 1.96722 1.91972 1.91990 1.89441 1.89439 1.86512 1.97326 1.88621 1.91165 1.91309 1.91624 1.85974 1.86922 1.93271 1.93258 1.92008 1.91995 1.88958 2.18901 2.02337 2.07079 2.18826 2.07202 2.02286 1.96521 1.91110 1.91371 1.89422 1.91569 1.86089 1.93363 1.93882 1.93638 1.88995 1.88050 1.88245 -3.14085 1.04873 -1.04749 3.13482 1.00458 -1.01655 -1.01683 3.13612 1.11498 1.00500 -1.12523 3.13682 3.14123 -1.01761 1.01343 1.01026 3.13460 -1.11754 -1.01224 1.11210 -3.14004 -3.14027 -1.02366 1.02620 -1.01508 1.10154 -3.13179 1.01618 3.13279 -1.10054 3.08116 0.96042 -1.05903 0.95518 -1.16556 3.09817 -1.06717 3.09528 1.07582 -3.14069 -1.03903 1.04107 1.01154 3.11320 -1.08988 -1.00953 1.09213 -3.11096 2.11227 -1.02235 -2.06541 1.08316 -0.02817 3.12039 -3.13287 -0.00075 0.00157 3.13370 2.11424 -2.05998 -0.02396 -1.01812 1.09085 3.12686 -1.07818 3.10357 1.00975 3.08640 0.98496 -1.10885 1.05891 -1.04252 -3.13634 -0.00004 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00000 0.00000 -0.00006 0.00001 0.00000 0.00003 0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00008 -0.00002 0.00003 -0.00003 -0.00007 0.00000 0.00000 0.00002 0.00001 0.00000 0.00005 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00010 0.00004 0.00005 -0.00006 -0.00007 -0.00007 -0.00008 0.00005 0.00002 -0.00005 0.00005 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00013 0.00011 -0.00009 0.00015 -0.00007 -0.00009 0.00001 0.00002 0.00007 -0.00001 0.00000 -0.00001 0.00002 0.00007 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00007 -0.00006 -0.00004 -0.00004 -0.00003 -0.00001 -0.00006 -0.00005 -0.00003 0.00044 0.00043 0.00043 0.00042 0.00040 0.00040 0.00044 0.00042 0.00042 0.00007 0.00010 0.00006 0.00006 0.00009 0.00005 0.00004 0.00007 0.00003 -0.00006 0.00002 -0.00003 -0.00002 0.00006 0.00001 -0.00002 0.00006 0.00001 0.00001 -0.00001 0.00003 -0.00007 -0.00008 -0.00005 0.00009 0.00007 0.00010 0.00019 0.00005 0.00016 0.00002 0.00018 0.00004 -0.00013 -0.00011 0.00001 0.00003 -0.00025 -0.00021 -0.00019 -0.00028 -0.00023 -0.00021 0.00083 0.00087 0.00084 0.00083 0.00086 0.00083 0.00079 0.00082 0.00080 -0.00006 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00007 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00006 0.00006 0.00004 0.00002 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00009 -0.00002 -0.00006 0.00002 0.00001 0.00001 0.00005 -0.00004 -0.00001 -0.00008 0.00010 0.00004 -0.00001 0.00003 -0.00003 -0.00005 0.00006 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0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00005 -0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00004 0.00010 0.00001 -0.00005 -0.00005 0.00000 0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00006 0.00002 0.00003 -0.00001 0.00003 -0.00005 -0.00002 -0.00006 0.00010 0.00006 -0.00003 0.00002 -0.00006 -0.00002 0.00007 -0.00002 0.00001 0.00009 0.00005 0.00008 -0.00008 -0.00011 -0.00003 0.00001 0.00011 0.00008 -0.00021 -0.00007 0.00008 -0.00010 0.00008 0.00008 -0.00002 -0.00002 -0.00003 0.00011 -0.00015 0.00004 -0.00009 0.00010 -0.00001 -0.00004 -0.00020 -0.00001 0.00005 0.00011 0.00008 -0.00003 0.00004 0.00006 -0.00004 0.00002 -0.00005 -0.00001 0.00003 -0.00005 0.00014 0.00006 0.00014 0.00013 0.00005 0.00014 0.00014 0.00006 0.00015 0.00008 0.00014 0.00010 0.00014 0.00019 0.00016 0.00009 0.00015 0.00012 -0.00014 -0.00015 -0.00012 -0.00013 -0.00014 -0.00011 -0.00007 -0.00009 -0.00005 -0.00005 0.00013 -0.00008 -0.00004 0.00014 -0.00006 -0.00007 0.00011 -0.00010 0.00004 0.00007 0.00001 -0.00002 0.00001 -0.00005 0.00012 0.00015 0.00009 0.00042 0.00062 0.00043 0.00063 0.00036 0.00056 0.00035 -0.00007 0.00015 -0.00027 -0.00088 -0.00097 -0.00099 -0.00048 -0.00057 -0.00059 0.00154 0.00160 0.00159 0.00178 0.00183 0.00183 0.00159 0.00164 0.00163 2.78663 1.87153 2.92035 2.91967 2.09746 2.09781 2.92080 2.09856 2.09811 2.93376 2.09766 2.09484 2.89225 2.09264 2.09264 2.86229 2.10030 2.09407 2.10239 2.10253 2.56821 2.08433 2.86402 2.08422 2.93096 2.09794 2.09222 2.08792 2.08954 2.09048 1.90982 1.97647 1.90710 1.90685 1.90820 1.90700 1.85423 1.96828 1.90418 1.90488 1.91323 1.91401 1.85583 1.96896 1.90856 1.91652 1.90579 1.90397 1.85662 1.96731 1.91977 1.91998 1.89432 1.89428 1.86509 1.97327 1.88633 1.91173 1.91288 1.91617 1.85982 1.86912 1.93279 1.93266 1.92006 1.91993 1.88955 2.18912 2.02322 2.07083 2.18817 2.07212 2.02285 1.96517 1.91091 1.91370 1.89427 1.91580 1.86098 1.93360 1.93886 1.93645 1.88991 1.88052 1.88240 -3.14086 1.04876 -1.04754 3.13496 1.00464 -1.01641 -1.01670 3.13617 1.11512 1.00515 -1.12517 3.13697 3.14131 -1.01748 1.01353 1.01039 3.13479 -1.11738 -1.01215 1.11225 -3.13993 -3.14042 -1.02381 1.02608 -1.01520 1.10140 -3.13190 1.01610 3.13270 -1.10059 3.08111 0.96055 -1.05911 0.95514 -1.16542 3.09811 -1.06724 3.09539 1.07573 -3.14066 -1.03897 1.04107 1.01152 3.11321 -1.08993 -1.00941 1.09228 -3.11087 2.11269 -1.02173 -2.06498 1.08379 -0.02781 3.12095 -3.13252 -0.00081 0.00172 3.13343 2.11336 -2.06095 -0.02495 -1.01860 1.09028 3.12628 -1.07663 3.10517 1.01135 3.08818 0.98679 -1.10703 1.06050 -1.04088 -3.13471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.003036 0.000561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.588329e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 7 28 3 4 12 13 5 14 15 6 16 17 7 18 19 8 20 21 22 23 9 24 10 25 11 26 27 29 30 31 1.4747 0.9904 1.5454 1.545 1.1099 1.1101 1.5457 1.1105 1.1103 1.5525 1.11 1.1085 1.5305 1.1074 1.1074 1.5146 1.1114 1.1081 1.1125 1.1126 1.3591 1.103 1.5155 1.1029 1.551 1.1102 1.1072 1.1049 1.1057 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 1 1 1 5 5 22 6 6 9 8 8 10 9 9 9 11 11 26 10 10 10 29 29 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 28 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 9 24 24 10 25 25 11 26 27 26 27 27 29 30 31 30 31 31 109.427 113.2442 109.2721 109.2533 109.3298 109.2638 106.238 112.7769 109.1025 109.1449 109.6142 109.6614 106.3334 112.812 109.356 109.8095 109.1897 109.0909 106.3762 112.7133 109.9919 110.0022 108.5416 108.5404 106.8638 113.0595 108.072 109.5294 109.6119 109.7927 106.555 107.0985 110.736 110.7286 110.0127 110.0048 108.2648 125.421 115.9304 118.6475 125.3783 118.7183 115.9014 112.5982 109.4982 109.6474 108.5308 109.7607 106.6213 110.7889 111.0863 110.9465 108.2861 107.7445 107.8567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 28 28 28 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 6 6 24 24 8 8 8 25 25 25 9 9 9 26 26 26 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 22 23 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 22 23 1 22 23 1 22 23 9 24 9 24 9 24 10 25 10 25 11 26 27 11 26 27 29 30 31 29 30 31 29 30 -179.9575 60.0879 -60.0169 179.6119 57.5584 -58.244 -58.2602 179.6863 63.8839 57.5825 -64.471 179.7266 179.9792 -58.3049 58.0652 57.8835 179.5994 -64.0305 -57.9972 63.7187 -179.9112 -179.9245 -58.6514 58.7968 -58.1597 63.1134 -179.4384 58.2226 179.4957 -63.0561 176.5373 55.0282 -60.6781 54.7276 -66.7815 177.5122 -61.1444 177.3465 61.6402 -179.9485 -59.5321 59.6486 57.9571 178.3734 -62.4458 -57.842 62.5744 -178.2449 121.0239 -58.5766 -118.3391 62.0604 -1.6142 178.7853 -179.5003 -0.0428 0.0902 179.5478 121.1371 -118.028 -1.3728 -58.334 62.5008 179.156 -61.7749 177.8216 57.8546 176.8378 56.4343 -63.5327 60.6713 -59.7322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,6,4,2,3,5,7,1/CRV:3.3,4.3/rA:31OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.875792 0.000000 3.735096 1.534830 0.000000 6.217805 1.534053 2.534803 0.000000 2.347220 2.529696 1.531256 3.894473 0.000000 7.412071 2.536676 3.901724 1.536594 5.066371 0.000000 1.444933 3.890507 2.527523 5.062316 1.528861 6.389576 0.000000 8.699852 3.867127 5.040457 2.505677 6.359651 1.500171 7.567938 0.000000 9.711169 4.895161 6.096324 3.609241 7.379314 2.498204 8.603673 1.336166 0.000000 11.045851 6.267177 7.363957 4.872135 8.724225 3.898759 9.870949 2.498571 1.500891 0.000000 11.688080 7.077507 8.071068 5.722012 9.425329 4.908957 10.500478 3.655705 2.507859 1.528303 0.000000 4.985545 1.107460 2.176264 2.176691 2.760338 2.768047 4.182824 4.161486 4.956834 6.405408 7.073751 0.000000 4.984718 1.107372 2.176605 2.176740 2.760090 2.768807 4.183863 4.162677 5.264504 6.640682 7.618286 1.765665 0.000000 4.059755 2.175326 1.107499 2.764445 2.175504 4.194462 2.764185 5.161314 6.336615 7.487988 8.294041 3.092812 2.539048 0.000000 4.060698 2.175058 1.107572 2.764601 2.175634 4.193729 2.763006 5.160397 6.082989 7.279963 7.796269 2.537625 3.092856 1.768438 0.000000 6.418735 2.177377 2.767388 1.106952 4.191009 2.178131 5.185009 2.742551 4.002689 5.058115 6.032140 3.094744 2.542775 2.534457 3.089222 0.000000 6.423571 2.178995 2.771894 1.107557 4.194950 2.173013 5.189106 2.736510 3.583498 4.740719 5.323923 2.541658 3.096096 3.094402 2.539254 1.766350 0.000000 2.552445 2.778735 2.188183 4.206922 1.108925 5.203880 2.163983 6.561138 7.646262 9.013424 9.854173 3.097849 2.546452 2.553174 3.103693 4.409688 4.752376 0.000000 2.555011 2.777151 2.188163 4.206153 1.108913 5.201878 2.164047 6.559324 7.437370 8.841298 9.440436 2.544963 3.094529 3.103555 2.554403 4.748065 4.412473 1.758980 0.000000 7.499001 2.781584 4.206878 2.182630 5.199764 1.110491 6.585019 2.137360 3.152016 4.461582 5.651730 3.109406 2.551440 4.400190 4.745648 2.539262 3.095803 5.097881 5.395675 0.000000 7.469075 2.753836 4.185624 2.177290 5.170247 1.108649 6.559185 2.164819 2.640155 4.140503 4.929913 2.521148 3.071021 4.726983 4.388673 3.094754 2.545146 5.361847 5.065991 1.765746 0.000000 2.081645 4.250188 2.832380 5.261883 2.200986 6.646728 1.103713 7.731019 8.674807 9.893538 10.374126 4.433817 4.782003 3.168998 2.613977 5.450276 5.152925 3.102310 2.538030 7.011428 6.756850 0.000000 2.081313 4.249857 2.830318 5.260249 2.201040 6.646538 1.103738 7.730293 8.857229 10.049325 10.759601 4.780925 4.436602 2.612866 3.163868 5.147127 5.452078 2.539688 3.102543 6.777141 6.986130 1.807442 0.000000 8.887319 4.208308 5.193114 2.763813 6.588216 2.192415 7.684713 1.089942 2.124204 2.756823 4.020330 4.740398 4.436907 5.079692 5.347494 2.546403 3.041885 6.754436 6.956200 2.586081 3.106342 7.877599 7.692402 0.000000 9.739958 5.010288 6.283091 3.944800 7.441084 2.757028 8.723288 2.124413 1.090088 2.193348 2.717764 4.828083 5.410279 6.698127 6.236367 4.577768 3.866938 7.732079 7.336445 3.427968 2.433544 8.763494 9.104426 3.101001 0.000000 11.768793 6.916933 8.121056 5.592013 9.426412 4.424226 10.645530 3.101193 2.136304 1.111377 2.173540 7.036870 7.148838 8.238231 8.141106 5.761723 5.617452 9.615150 9.531325 4.764429 4.629307 10.744232 10.818360 3.341056 2.636908 0.000000 11.074592 6.382587 7.343590 4.894874 8.778088 4.145494 9.830332 2.647802 2.164660 1.109174 2.168044 6.697518 6.745960 7.307776 7.263348 4.841399 4.770355 9.063182 9.026843 4.669501 4.637620 9.860204 9.891540 2.448586 3.100431 1.767462 0.000000 0.973648 5.743894 4.494252 7.018536 3.223057 8.277240 2.001354 9.518470 10.537471 11.837818 12.446391 5.888837 5.889759 4.704021 4.702976 7.155077 7.158935 3.462962 3.462985 8.393211 8.363940 2.350084 2.352818 9.658532 10.592282 12.594234 11.823868 0.000000 11.144920 6.739305 7.575543 5.392069 8.949274 4.849052 9.921827 3.708325 2.767249 2.180069 1.096628 6.736963 7.412372 7.811502 7.173120 5.718059 4.807251 9.482213 8.965829 5.740715 4.873431 9.701698 10.190931 4.051648 2.978242 3.094824 2.552832 11.856295 0.000000 12.672526 8.073378 9.023687 6.668607 10.415131 5.884514 11.449895 4.539669 3.462338 2.178824 1.095412 8.125094 8.597176 9.175192 8.734004 6.871818 6.267516 10.842687 10.473235 6.573741 5.981267 11.308694 11.658210 4.727817 3.760284 2.528297 2.484307 13.411275 1.768636 0.000000 11.910582 7.318997 8.400279 6.095250 9.660231 5.153540 10.801518 4.092105 2.797324 2.185346 1.095887 7.154975 7.849194 8.748352 8.130316 6.566424 5.713997 10.083610 9.554197 5.876234 4.943398 10.670921 11.157955 4.675166 2.571572 2.527255 3.092115 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1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85952 0.94378 0.90483 0.96970 1.22669 1.25811 0.19386 0.46816 0.48722 1.17429 0.81421 0.72472 0.61116 0.86626 0.89462 0.90066 0.04748 0.16131 0.18017 1.17428 0.81424 0.72313 0.61300 0.86759 0.89607 0.90062 0.06017 0.16863 0.17118 1.17430 0.81421 0.72548 0.60722 0.86298 0.89605 0.89959 0.04258 0.18066 0.17847 1.17428 0.81421 0.72644 0.60238 0.86201 0.89816 0.90830 0.04648 0.15814 0.17572 1.17426 0.81419 0.72596 0.63783 0.87579 0.89671 0.90538 0.07986 0.17777 0.17807 1.17442 0.81420 0.74700 0.60695 0.77262 0.91202 0.90227 0.06048 0.18302 0.18646 1.17443 0.81404 0.75529 0.47053 0.90314 0.77458 0.92125 0.04453 0.22167 0.11391 1.17444 0.81409 0.75699 0.47057 0.89970 0.77630 0.92112 0.03039 0.22539 0.11467 1.17426 0.81427 0.72712 0.62254 0.88991 0.88420 0.90271 0.12550 0.12706 0.17055 1.17424 0.81437 0.72772 0.66718 0.91799 0.88919 0.90986 0.22292 0.16648 0.20067 0.51500 0.28487 0.51465 0.28885 0.51496 0.29107 0.51490 0.28954 0.51563 0.28871 0.51403 0.27380 0.51125 0.27277 0.51126 0.27283 0.51101 0.28879 0.51396 0.27943 0.52016 0.28748 0.52014 0.28775 0.52102 0.24248 0.52056 0.24868 0.51033 0.28537 0.51358 0.27930 0.49978 0.16255 0.51364 0.26367 0.51560 0.26536 0.51539 0.27316 0.0049 -1.3405 -1.2001 1.7992 -67.7464 -70.9388 -69.3494 -8.5119 -7.5288 -0.1499 1.5984 -1.5939 -0.0045 -8.5119 -7.5288 -0.1499 43.3555 8.7574 2.6793 13.1162 -59.5144 -43.9995 -5.5725 4.1593 0.7413 -1.3364 -5689.0411 -314.4615 -182.2526 -463.8734 -234.8874 -80.5741 1.0239 18.4883 3.2801 -1106.5107 -1099.5494 -90.8888 10.1057 12.7073 -25.7015 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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,6,4,2,3,5,7,1/CRV:3.3,4.3/rA:31OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.991055 0.000000 3.820648 1.545407 0.000000 6.352253 1.545029 2.580698 0.000000 2.417503 2.574302 1.545698 3.959141 0.000000 7.570631 2.580175 3.965921 1.552494 5.154411 0.000000 1.474688 3.940408 2.560954 5.141609 1.530499 6.487016 0.000000 8.884658 3.932745 5.138466 2.558596 6.474274 1.514632 7.698877 0.000000 9.919168 4.987528 6.196908 3.656272 7.517040 2.554857 8.742299 1.359069 0.000000 11.266091 6.374925 7.483668 4.945304 8.876167 3.974909 10.026207 2.555168 1.515520 0.000000 11.759608 7.075546 8.016577 5.642677 9.440776 4.936780 10.474540 3.649662 2.551276 1.551027 0.000000 5.102138 1.109922 2.180019 2.180435 2.803330 2.805901 4.229064 4.234902 5.071128 6.537347 7.159021 0.000000 5.095888 1.110105 2.179911 2.179715 2.797762 2.805833 4.224495 4.199004 5.354469 6.738238 7.632175 1.775763 0.000000 4.137753 2.178244 1.110496 2.803822 2.185127 4.251168 2.797581 5.241803 6.409917 7.577282 8.159192 3.094193 2.535082 0.000000 4.138216 2.178625 1.110269 2.809779 2.185568 4.255108 2.798723 5.276388 6.180869 7.405829 7.725535 2.531782 3.094372 1.777462 0.000000 6.547389 2.180850 2.813381 1.110025 4.250157 2.185242 5.264679 2.767135 4.013126 5.092585 5.851880 3.096340 2.533325 2.579005 3.140698 0.000000 6.558715 2.185604 2.818030 1.108549 4.260091 2.182865 5.273832 2.814631 3.619430 4.815560 5.210777 2.542329 3.098711 3.133045 2.591286 1.776206 0.000000 2.623655 2.816712 2.187652 4.256842 1.107365 5.282714 2.155589 6.649198 7.775450 9.149527 9.872809 3.142465 2.583781 2.543448 3.103574 4.448252 4.800961 0.000000 2.622676 2.818012 2.187784 4.261792 1.107365 5.287145 2.155574 6.677736 7.588865 9.009178 9.518439 2.591320 3.135759 3.103431 2.543812 4.796886 4.466977 1.778759 0.000000 7.591233 2.766078 4.216019 2.171655 5.222177 1.111443 6.620098 2.158585 3.252878 4.582935 5.745881 3.078260 2.530391 4.417907 4.755608 2.541522 3.087420 5.113968 5.409862 0.000000 7.668985 2.832399 4.269166 2.188246 5.296773 1.108139 6.685470 2.158418 2.678513 4.193721 5.011679 2.603991 3.164911 4.798731 4.451176 3.100240 2.524344 5.494919 5.195274 1.779087 0.000000 2.138734 4.248678 2.811510 5.285398 2.178433 6.691468 1.112523 7.818198 8.756769 9.995778 10.280556 4.435053 4.779061 3.147293 2.590313 5.474430 5.181536 3.084145 2.511325 6.998784 6.823663 0.000000 2.138695 4.248392 2.812346 5.282343 2.178385 6.688676 1.112595 7.794494 8.922141 10.125312 10.615189 4.782883 4.431901 2.589872 3.149897 5.168624 5.477126 2.510392 3.084104 6.770076 7.058162 1.803175 0.000000 9.115652 4.312935 5.354133 2.886709 6.747094 2.229720 7.874697 1.102961 2.121530 2.778224 3.925043 4.848625 4.479358 5.224690 5.551274 2.646295 3.224979 6.862835 7.115918 2.593012 3.125108 8.038644 7.813532 0.000000 9.903351 5.060227 6.323601 3.929685 7.533450 2.779730 8.804977 2.122259 1.102916 2.230140 2.875486 4.899763 5.488016 6.716739 6.249828 4.540872 3.803570 7.838396 7.443209 3.522740 2.438079 8.775405 9.118379 3.096884 0.000000 12.056396 7.098723 8.317294 5.750259 9.647499 4.579544 10.871967 3.249258 2.156978 1.110208 2.175493 7.189879 7.359889 8.448468 8.306746 5.943462 5.724630 9.851064 9.731011 5.023838 4.687628 10.890789 11.000672 3.515926 2.593742 0.000000 11.343337 6.507748 7.529405 5.016962 8.970237 4.189920 10.059022 2.675565 2.156599 1.107152 2.189208 6.848233 6.800492 7.459962 7.510828 4.919026 4.976280 9.192652 9.235181 4.687020 4.668449 10.074331 10.036060 2.433392 3.123311 1.778073 0.000000 0.990359 5.852049 4.568870 7.141768 3.290233 8.428512 2.031511 9.693586 10.729545 12.039287 12.475456 6.004401 5.998430 4.766474 4.767426 7.269694 7.280690 3.537757 3.537353 8.483799 8.557290 2.411813 2.411308 9.879681 10.738482 12.867023 12.085926 0.000000 11.172167 6.690674 7.455607 5.240863 8.919150 4.837206 9.838197 3.643888 2.834773 2.200655 1.104871 6.842083 7.349442 7.552269 7.067317 5.387449 4.661672 9.430158 9.047190 5.749865 4.998920 9.574730 9.943641 3.830897 3.235792 3.101294 2.543432 11.832680 0.000000 12.792640 8.115658 9.030150 6.650750 10.479175 5.941680 11.483052 4.572155 3.509114 2.205068 1.105721 8.241671 8.642456 9.108433 8.736518 6.764758 6.235532 10.899752 10.591842 6.687314 6.069518 11.281451 11.576255 4.686162 3.886071 2.503849 2.542328 13.491626 1.791645 0.000000 11.852444 7.225400 8.211020 5.909873 9.557482 5.140975 10.627362 4.056263 2.807477 2.203679 1.106228 7.137987 7.829842 8.495400 7.868593 6.306859 5.416083 10.031063 9.506845 5.992505 4.972664 10.390043 10.879348 4.578056 2.687212 2.548134 3.113217 12.587463 1.785915 1.787877 0.000000 4.2624689 0.2059342 0.2010049 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= 144 144 144 144 144 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 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= 5671 NPrTT= 27786 LenC2= 4872 LenP2D= 16006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.276818573576 -467.376466066694 -0.099647493118 -467.596596601408 -0.220130534714 -467.601681197802 -0.005084596394 -467.604827094823 -0.003145897020 -467.604867795334 -0.000040700511 -467.604874281350 -0.000006486017 -467.604876126357 -0.000001845006 -467.604990293017 -0.000114166660 -467.604990361842 -0.000000068825 -467.604990358934 0.000000002908 -467.604990366715 -0.000000007781 -467.604990367442 -0.000000000727 -467.604990367469 -0.000000000026 -467.604990367474 -0.000000000005 -467.604990367 15 4.654633801598e+02 -2.235821024538e+03 7.285337189099e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91345840e-03 -5.27384877e-01 -4.72154088e-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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010520732 0.013335385 0.013043650 -0.000356142 -0.003963989 -0.003941470 -0.000117937 0.003573096 0.003267488 0.001424560 0.003099576 0.003217349 0.001406312 -0.004697530 -0.003881202 0.000968984 0.002778650 0.000343783 0.000564734 0.006432007 0.005600701 0.017227813 0.008349240 0.005027905 -0.018593920 -0.005351946 -0.004325723 -0.006517723 0.003325319 -0.005324252 -0.004472389 -0.004485240 0.000129694 -0.000280933 -0.001366720 0.001162763 0.000195633 0.001202789 -0.001535892 -0.000189497 0.001093960 -0.001470404 -0.000572106 -0.001157707 0.001207552 0.000398549 0.001242144 -0.001720205 -0.000154788 -0.000399042 0.001330880 0.000550082 -0.001775948 -0.003113525 0.000239937 -0.003382746 -0.001268203 0.003300298 0.000283851 -0.001620990 -0.001667025 -0.001462971 -0.000587189 -0.007503663 -0.005226592 -0.001635617 -0.006850700 -0.001368369 -0.006148620 -0.004092721 -0.001448014 -0.007197249 0.003894451 0.002013929 0.007026059 -0.001940845 -0.001323751 0.001007253 0.002253866 0.001041649 0.001231651 0.013424396 -0.006262815 -0.003370845 0.004133024 -0.004038434 -0.000814923 -0.006322364 -0.002055556 -0.002203159 -0.000870617 0.001995774 0.006562739 0.018593920 0.004991171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -467.611684585912 -467.611720620745 -0.000036034832 -467.611804127090 -0.000083506345 -467.611803985603 0.000000141487 -467.611804271822 -0.000000286219 -467.611804274828 -0.000000003005 -467.611804281106 -0.000000006278 -467.611804281741 -0.000000000635 -467.611804281748 -0.000000000007 -467.611804282 9 4.650152805850e+02 -2.221961586187e+03 7.218323538527e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 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 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 -18.751767 -9.937687 -9.892032 -9.890341 -9.889820 -9.889503 -9.889370 -9.886620 -9.886339 -9.884653 -9.880202 -0.915945 -0.731261 -0.716340 -0.692059 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|31 H 1S|2S 1.13238 0.85948 0.94613 0.91821 0.95635 1.19030 1.28301 0.20849 0.45512 0.50328 1.17431 0.81423 0.72441 0.61693 0.85846 0.88830 0.90510 0.04617 0.15072 0.18519 1.17430 0.81425 0.72279 0.62125 0.85777 0.89025 0.90420 0.06123 0.16060 0.17033 1.17432 0.81423 0.72534 0.61429 0.85327 0.88966 0.90386 0.04224 0.17078 0.18843 1.17428 0.81423 0.72645 0.60148 0.85550 0.89372 0.91599 0.04183 0.14831 0.19191 1.17429 0.81420 0.72556 0.64796 0.86586 0.89194 0.90877 0.07880 0.16867 0.17964 1.17444 0.81422 0.74364 0.61389 0.75460 0.90101 0.91422 0.05359 0.17305 0.19874 1.17448 0.81407 0.75572 0.47722 0.89164 0.76797 0.91353 0.04661 0.22885 0.11699 1.17449 0.81412 0.75694 0.47878 0.88985 0.76834 0.91338 0.03096 0.23288 0.12203 1.17429 0.81427 0.72664 0.63610 0.88449 0.86901 0.91041 0.13409 0.10674 0.18034 1.17428 0.81440 0.72699 0.67564 0.91555 0.86707 0.91181 0.22371 0.14500 0.21616 0.51371 0.29058 0.51334 0.29559 0.51347 0.29861 0.51350 0.29602 0.51396 0.29339 0.51352 0.27721 0.51189 0.27481 0.51186 0.27448 0.51033 0.29389 0.51353 0.28146 0.51590 0.29687 0.51587 0.29720 0.51587 0.26099 0.51580 0.26448 0.51087 0.28654 0.51399 0.27980 0.49104 0.16875 0.51045 0.26813 0.51128 0.27453 0.51109 0.27878 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.452733 -0.363817 -0.376963 -0.376424 -0.363699 -0.455701 -0.341423 -0.187080 -0.181774 -0.436384 -0.670610 0.195712 0.191079 0.187924 0.190476 0.192646 0.209268 0.213297 0.213659 0.195784 0.205007 0.187231 0.186923 0.223140 0.219722 0.202590 0.206208 0.340205 0.221426 0.214190 0.210123 0.00000 -8.57329481e-02 -6.16527149e-01 -4.06519064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2179 -1.5671 -1.0333 1.8897 -69.3364 -71.2770 -69.2490 -9.1501 -6.8066 -0.2223 0.6177 -1.3229 0.7052 -9.1501 -6.8066 -0.2223 21.4491 6.1054 2.7084 15.3874 -70.1977 -39.4281 -4.8996 3.3692 0.4299 -0.5178 -5888.2268 -359.0705 -166.4813 -500.4085 -230.1702 -67.4413 -3.1077 14.0808 0.0560 -1134.5978 -1116.5328 -93.0063 10.2707 9.6010 -22.4739 0 -467.6118043 9.14E-9 1.807E-5 0.4592666,-0.9835284,0.5242618,-6.8028408,-5.0605373,-0.1653039 C01 [X(C10H20O1)] -0.0857329 -0.6165271 -0.4065191 @ -0.000058090 0.000018465 0.000004643 0.000002789 -0.000004084 -0.000003626 0.000038609 0.000016870 0.000017382 -0.000010790 0.000000004 0.000000550 -0.000052084 -0.000000844 -0.000004093 0.000051743 -0.000003941 0.000000696 0.000058802 0.000016836 0.000021049 -0.000034994 -0.000000634 0.000042351 0.000026653 0.000035223 -0.000014545 -0.000044735 -0.000039737 -0.000034417 0.000020320 0.000017290 0.000005307 0.000004221 -0.000000487 0.000002582 -0.000001902 0.000005487 -0.000007212 -0.000007400 -0.000003855 -0.000006978 -0.000007422 -0.000000672 0.000001899 0.000006527 -0.000003481 -0.000006283 0.000002002 0.000004362 0.000002852 0.000005355 0.000005678 -0.000005685 0.000007179 0.000003321 0.000006425 -0.000022668 -0.000003368 -0.000010256 -0.000013080 -0.000007209 -0.000005783 -0.000004541 -0.000006806 0.000003458 -0.000003697 -0.000004077 -0.000007529 0.000006796 -0.000014043 -0.000020736 0.000001462 -0.000002271 0.000008084 0.000025012 -0.000003755 0.000014712 0.000002178 0.000003537 -0.000002511 0.000011080 -0.000013676 -0.000007027 0.000006327 -0.000003618 0.000004393 -0.000003889 -0.000011298 -0.000006438 -0.000011763 0.000000783 0.000006735 136.1064 AuxInfo=1/0/N:11,10,9,8,6,4,2,3,5,7,1/CRV:3.3,4.3/rA:31OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000268019 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,10,9,8,6,4,2,3,5,7,1/CRV:3.3,4.3/rA:31OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11320.inp" -scrdir="/scratch/" chk=000268019-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 000268019 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000088 0.000023 0.010397 0.004083 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.444184e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 567.5021433996 150 344 150 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,6,4,2,3,5,7,1/CRV:3.3,4.3/rA:31OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.991055 0.000000 3.820648 1.545406 0.000000 6.352253 1.545029 2.580698 0.000000 2.417503 2.574302 1.545698 3.959141 0.000000 7.570632 2.580176 3.965921 1.552495 5.154411 0.000000 1.474689 3.940408 2.560954 5.141609 1.530498 6.487017 0.000000 8.884658 3.932746 5.138466 2.558596 6.474274 1.514631 7.698877 0.000000 9.919169 4.987528 6.196908 3.656273 7.517040 2.554857 8.742299 1.359069 0.000000 11.266091 6.374925 7.483668 4.945304 8.876167 3.974909 10.026206 2.555168 1.515520 0.000000 11.759608 7.075547 8.016577 5.642678 9.440777 4.936780 10.474540 3.649662 2.551277 1.551027 0.000000 5.102138 1.109922 2.180019 2.180434 2.803331 2.805901 4.229064 4.234902 5.071128 6.537347 7.159021 0.000000 5.095888 1.110104 2.179911 2.179715 2.797762 2.805833 4.224495 4.199004 5.354469 6.738237 7.632175 1.775763 0.000000 4.137752 2.178244 1.110496 2.803822 2.185127 4.251168 2.797580 5.241803 6.409918 7.577282 8.159193 3.094193 2.535082 0.000000 4.138217 2.178625 1.110268 2.809778 2.185568 4.255108 2.798722 5.276387 6.180869 7.405829 7.725536 2.531782 3.094372 1.777462 0.000000 6.547390 2.180851 2.813382 1.110025 4.250157 2.185243 5.264679 2.767135 4.013126 5.092584 5.851880 3.096340 2.533325 2.579006 3.140699 0.000000 6.558716 2.185605 2.818030 1.108549 4.260092 2.182865 5.273832 2.814630 3.619429 4.815559 5.210777 2.542329 3.098711 3.133045 2.591286 1.776206 0.000000 2.623655 2.816711 2.187652 4.256841 1.107364 5.282714 2.155590 6.649197 7.775449 9.149527 9.872809 3.142464 2.583781 2.543447 3.103573 4.448252 4.800961 0.000000 2.622676 2.818012 2.187784 4.261791 1.107365 5.287145 2.155573 6.677735 7.588865 9.009178 9.518439 2.591320 3.135759 3.103431 2.543812 4.796886 4.466978 1.778758 0.000000 7.591234 2.766079 4.216019 2.171656 5.222178 1.111442 6.620098 2.158584 3.252877 4.582935 5.745881 3.078260 2.530391 4.417907 4.755608 2.541523 3.087420 5.113968 5.409862 0.000000 7.668985 2.832399 4.269166 2.188247 5.296774 1.108139 6.685470 2.158418 2.678513 4.193721 5.011679 2.603991 3.164911 4.798731 4.451176 3.100239 2.524344 5.494918 5.195274 1.779086 0.000000 2.138734 4.248677 2.811509 5.285397 2.178432 6.691467 1.112522 7.818197 8.756769 9.995777 10.280555 4.435053 4.779060 3.147292 2.590313 5.474430 5.181536 3.084145 2.511325 6.998783 6.823662 0.000000 2.138695 4.248391 2.812346 5.282343 2.178385 6.688676 1.112595 7.794494 8.922141 10.125312 10.615189 4.782883 4.431901 2.589872 3.149898 5.168624 5.477126 2.510392 3.084104 6.770076 7.058162 1.803175 0.000000 9.115652 4.312936 5.354133 2.886709 6.747094 2.229719 7.874697 1.102961 2.121530 2.778224 3.925044 4.848624 4.479358 5.224691 5.551275 2.646294 3.224979 6.862835 7.115918 2.593012 3.125108 8.038644 7.813533 0.000000 9.903351 5.060228 6.323601 3.929686 7.533450 2.779731 8.804977 2.122259 1.102917 2.230140 2.875486 4.899763 5.488016 6.716739 6.249827 4.540872 3.803569 7.838396 7.443210 3.522740 2.438079 8.775405 9.118380 3.096884 0.000000 12.056396 7.098723 8.317294 5.750259 9.647499 4.579543 10.871966 3.249258 2.156977 1.110208 2.175493 7.189878 7.359889 8.448468 8.306745 5.943462 5.724629 9.851064 9.731011 5.023838 4.687627 10.890788 11.000672 3.515926 2.593741 0.000000 11.343337 6.507748 7.529405 5.016962 8.970237 4.189920 10.059022 2.675565 2.156598 1.107152 2.189209 6.848233 6.800492 7.459963 7.510828 4.919027 4.976280 9.192652 9.235181 4.687020 4.668449 10.074331 10.036061 2.433392 3.123311 1.778073 0.000000 0.990360 5.852049 4.568871 7.141768 3.290233 8.428513 2.031512 9.693587 10.729546 12.039287 12.475456 6.004401 5.998431 4.766474 4.767427 7.269695 7.280691 3.537758 3.537353 8.483799 8.557290 2.411814 2.411308 9.879682 10.738483 12.867023 12.085927 0.000000 11.172167 6.690675 7.455607 5.240863 8.919151 4.837206 9.838197 3.643888 2.834773 2.200655 1.104870 6.842083 7.349442 7.552269 7.067317 5.387449 4.661672 9.430157 9.047191 5.749865 4.998920 9.574730 9.943641 3.830898 3.235792 3.101294 2.543433 11.832680 0.000000 12.792640 8.115658 9.030149 6.650750 10.479175 5.941679 11.483052 4.572155 3.509114 2.205068 1.105720 8.241671 8.642455 9.108433 8.736518 6.764758 6.235531 10.899752 10.591842 6.687314 6.069518 11.281450 11.576255 4.686163 3.886071 2.503849 2.542328 13.491626 1.791644 0.000000 11.852445 7.225401 8.211020 5.909874 9.557482 5.140976 10.627362 4.056263 2.807478 2.203679 1.106228 7.137988 7.829842 8.495401 7.868593 6.306859 5.416083 10.031063 9.506846 5.992505 4.972665 10.390043 10.879348 4.578057 2.687213 2.548133 3.113218 12.587464 1.785914 1.787876 0.000000 C10H20O 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 0 136.1064 AuxInfo=1/0/N:11,10,9,8,6,4,2,3,5,7,1/CRV:3.3,4.3/rA:31OCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5;s6;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.2624675 0.2059342 0.2010049 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= 5671 NPrTT= 27786 LenC2= 4872 LenP2D= 16006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.303880041897 -467.396545924266 -0.092665882369 -467.602216791598 -0.205670867331 -467.607967540077 -0.005750748480 -467.611649259552 -0.003681719475 -467.611702900567 -0.000053641015 -467.611713350038 -0.000010449470 -467.611715533468 -0.000002183431 -467.611791676330 -0.000076142862 -467.611791743245 -0.000000066915 -467.611791742428 0.000000000818 -467.611791749897 -0.000000007470 -467.611791750525 -0.000000000628 -467.611791750559 -0.000000000034 -467.611791750554 0.000000000005 -467.611791751 15 4.650153396023e+02 -2.221961651380e+03 7.218323766277e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 939524096 MDV= 875302454 LenX= 875302454 LenY= 875279513 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= 11325 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863897. 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= 11325 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= 4.86D-15 1.04D-09 XBig12= 1.46D+02 7.80D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 2.89D+01 2.16D+00. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 4.98D-02 2.39D-02. 92 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 5.34D-06 3.14D-04. 33 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 2.85D-10 2.58D-06. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 1.15D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 407 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.494 -5.751 94.201 5.387 0.411 94.151 204.909 -13.564 149.600 17.063 -2.621 165.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT943.400S Thu Mar 1 22:11:00 2018 -18.75177 -9.93769 -9.89203 -9.89034 -9.88982 -9.88950 -9.88937 -9.88662 -9.88634 -9.88465 -9.88020 -0.91594 -0.73126 -0.71634 -0.69206 -0.65840 -0.61939 -0.57373 -0.53766 -0.51505 -0.51215 -0.48378 -0.44523 -0.42805 -0.40827 -0.39968 -0.38734 -0.37456 -0.35960 -0.35294 -0.34981 -0.32849 -0.32220 -0.31083 -0.30449 -0.29624 -0.28699 -0.28452 -0.28118 -0.27394 -0.27269 -0.26332 -0.21096 -0.20275 -0.00776 0.04153 0.08501 0.08793 0.10101 0.11079 0.11431 0.11747 0.12581 0.13234 0.13945 0.14804 0.15760 0.16232 0.16804 0.17266 0.17713 0.18075 0.18541 0.18684 0.19301 0.19839 0.20153 0.20586 0.21892 0.22364 0.23844 0.24308 0.25045 0.25177 0.26544 0.27553 0.29891 0.29952 0.30243 0.30343 0.30889 0.31454 0.33392 0.33970 0.34213 0.36161 0.36485 0.37425 0.39924 0.39968 0.42797 0.42896 0.43715 0.44923 0.47790 0.48624 0.49277 0.49672 0.51196 0.51888 0.53563 0.55644 0.60833 0.63207 0.66183 0.69682 0.74536 0.77581 0.83220 0.85483 0.88732 0.90039 0.92063 0.94220 0.96284 0.96719 0.99115 0.99517 1.00675 1.01407 1.02779 1.05716 1.08057 1.08794 1.08930 1.12583 1.12998 1.14478 1.16236 1.16717 1.17272 1.20718 1.24607 1.28194 1.34029 1.36698 1.39283 1.50457 1.65988 22.41856 22.49666 22.55401 22.57142 22.61243 22.64975 22.65943 22.67910 22.68758 22.73931 41.48875 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.452733 -0.363795 -0.376942 -0.376422 -0.363692 -0.455697 -0.341424 -0.187059 -0.181818 -0.436365 -0.670574 0.195703 0.191071 0.187915 0.190467 0.192642 0.209266 0.213293 0.213655 0.195781 0.205000 0.187231 0.186923 0.223137 0.219726 0.202587 0.206206 0.340206 0.221417 0.214183 0.210114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.112527 0.022979 0.001440 0.025486 0.063255 -0.054916 0.032729 0.036078 0.037908 -0.027572 -0.024861 0.00000 -9.51380696e-02 6.16197551e-01 4.04941623e-01 1.59493508e+02 -5.75068397e+00 9.42012868e+01 5.38684121e+00 4.11188372e-01 9.41512995e+01 -0.0003 0.0003 0.0008 3.3609 6.8482 15.6120 27.7893 34.7038 55.8163 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 27.7576 34.5308 55.7151 66.0581 86.7346 112.7910 118.3036 134.8617 143.7887 196.2842 209.5213 228.6926 267.8600 272.2411 373.0851 397.8367 420.5690 486.1540 520.5263 728.1462 752.5640 771.8492 791.6375 817.5316 866.5864 900.4191 955.4563 967.3371 976.5958 987.2324 997.9281 1020.8040 1046.4473 1062.1745 1067.6396 1070.0577 1079.2307 1109.6600 1148.9578 1168.5220 1198.2935 1215.0370 1231.7414 1242.6514 1259.3531 1270.6537 1278.1917 1285.6563 1289.5005 1294.3915 1296.8089 1315.2782 1337.1171 1347.5819 1357.7948 1384.2611 1412.9896 1456.8407 1462.8035 1463.7523 1467.5514 1472.1557 1474.8466 1481.0955 1484.6630 1489.4599 1685.9509 2924.7069 2947.3672 2951.5710 2955.9391 2961.6524 2966.1091 2972.2447 2976.1502 2989.1954 2990.9030 3001.8774 3015.5950 3022.5871 3039.4832 3058.4650 3059.8781 3068.0964 3073.7450 3081.6397 3564.9489 3.8300 2.4310 2.4985 2.8097 2.2853 2.2650 2.5171 2.3450 1.9775 2.0082 1.7132 4.0423 1.9326 1.0859 2.6730 3.9741 2.5611 3.1371 2.6068 1.0755 1.1200 1.2403 1.2436 1.4832 1.4042 1.5371 3.3606 1.7860 1.1671 3.2081 2.1534 2.8580 1.7599 2.3084 1.7773 2.6140 2.1582 2.2808 1.4124 1.8459 1.2244 1.4392 1.3082 1.2368 1.2346 1.2681 1.1104 1.1230 1.2028 1.1730 1.2104 1.3689 1.4241 1.5423 1.6285 1.2015 1.4423 1.0841 1.0744 1.0750 1.0737 1.0912 1.0432 1.0935 1.0626 1.0956 6.5987 1.0545 1.0616 1.0592 1.0595 1.0619 1.0605 1.1067 1.0354 1.0969 1.0597 1.0973 1.1019 1.0969 1.1039 1.1033 1.0956 1.0915 1.0960 1.1005 1.0664 0.0017 0.0017 0.0046 0.0072 0.0101 0.0170 0.0208 0.0251 0.0241 0.0456 0.0443 0.1246 0.0817 0.0474 0.2192 0.3706 0.2669 0.4368 0.4161 0.3360 0.3737 0.4354 0.4592 0.5841 0.6213 0.7342 1.8075 0.9847 0.6558 1.8422 1.2635 1.7547 1.1354 1.5345 1.1936 1.7635 1.4811 1.6547 1.0985 1.4850 1.0358 1.2518 1.1694 1.1252 1.1537 1.2063 1.0688 1.0937 1.1784 1.1579 1.1993 1.3953 1.5001 1.6502 1.7689 1.3564 1.6966 1.3557 1.3545 1.3571 1.3625 1.3934 1.3369 1.4132 1.3800 1.4321 11.0508 5.3145 5.4333 5.4368 5.4543 5.4880 5.4971 5.7602 5.4032 5.7746 5.5851 5.8259 5.9040 5.9045 6.0085 6.0809 6.0436 6.0535 6.1008 6.1577 7.9851 0.0519 4.1895 1.8221 0.8881 2.6870 2.8273 1.6398 0.6159 1.8281 1.0482 0.9323 1.1144 0.9121 156.9071 7.4163 6.8837 0.6338 9.3841 0.2696 9.7848 1.0194 7.3120 1.3682 2.3574 0.6379 7.8271 45.0419 25.6595 37.2242 21.4254 15.9569 15.0412 21.8544 0.8126 2.3244 2.8698 0.1727 1.0454 1.0989 1.0483 11.3726 0.1952 19.1780 6.1061 1.8506 16.5451 0.6510 0.8757 0.5382 0.4787 0.2148 4.1644 1.1966 1.1516 0.3078 10.0302 6.0208 2.5277 0.5237 7.0921 1.1609 0.7391 11.1727 7.9089 11.2997 14.3243 0.0855 60.9068 23.8143 2.3872 12.8065 43.4668 100.3191 52.2947 41.1558 0.7768 49.1837 7.6234 1.2153 10.0231 53.2190 88.1333 33.0172 18.8911 115.6899 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