Gaussian 09 GINC-KIMIK2027 CBGUSER 000249284 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:11,4,5,6,7,8,10,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:26O1ONCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30787.inp" -scrdir="/scratch/" chk=000249284.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 000249284 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 9 10 26 7 8 9 5 6 12 13 7 14 15 8 16 17 18 19 20 21 10 11 22 23 24 25 1.2253 1.4228 0.9955 1.4925 1.4861 1.3944 1.5344 1.5352 1.1065 1.1073 1.5372 1.1061 1.1083 1.5389 1.1073 1.1059 1.1115 1.1167 1.1098 1.1155 1.5453 1.5237 1.1142 1.0939 1.0986 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 8 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 3 3 3 5 5 18 3 3 3 6 6 20 1 1 3 2 2 2 9 9 11 10 10 10 23 23 24 2 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 26 8 9 9 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 3 10 10 9 11 22 11 22 22 23 24 25 24 25 25 110.4059 113.6383 118.2856 123.1462 111.1289 109.9026 109.8854 109.8973 109.8963 106.0025 111.421 110.2916 109.9507 109.5617 109.5865 105.877 110.7976 109.7189 110.2494 110.0559 109.7389 106.1768 111.2862 107.8083 108.944 110.8998 110.502 107.2677 111.2805 110.7494 107.4417 110.8094 110.0138 106.3713 121.2298 118.8385 119.7133 107.5106 110.6408 102.8697 109.7738 113.2065 112.5336 112.4854 111.7423 110.0025 107.8824 108.064 106.4092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 3 3 3 2 2 2 9 9 9 22 22 22 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 11 22 5 18 19 5 18 19 6 20 21 6 20 21 1 10 1 10 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 2 11 22 2 11 22 23 24 25 23 24 25 23 24 25 40.7177 -79.1453 160.4484 54.7497 -67.0717 176.8318 -101.2178 136.9609 20.8644 -55.6064 -179.3351 64.8818 99.0322 -24.6964 -140.4796 -12.73 172.7028 -166.2688 19.1641 53.7983 175.704 -67.9039 175.6656 -62.4287 53.9634 -68.0559 53.8498 170.2419 -54.3024 67.4215 -175.9836 -176.1727 -54.4488 62.1461 67.5455 -170.7306 -54.1356 -53.2114 66.7963 -174.3867 -175.5386 -55.531 63.2861 68.7019 -171.2904 -52.4734 54.6791 178.3736 -64.2818 -66.8469 56.8476 174.1923 176.6594 -59.646 57.6986 -29.8454 90.5672 -142.7617 144.8516 -94.7358 31.9353 -172.121 66.3551 -51.6031 69.3834 -52.1404 -170.0986 -57.6663 -179.1901 62.8517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4477 LenP2D= 15766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.22D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00453 0.00489 0.00530 0.00719 0.01073 0.01492 0.02172 0.02323 0.02558 0.03290 0.03975 0.04278 0.04322 0.04858 0.04947 0.05340 0.05483 0.05537 0.05712 0.05771 0.05924 0.06056 0.06806 0.07968 0.07986 0.08028 0.08074 0.08220 0.09113 0.09176 0.09373 0.12000 0.12333 0.15578 0.15997 0.16051 0.16188 0.16670 0.16838 0.17933 0.18457 0.22391 0.24060 0.25344 0.27122 0.27422 0.28011 0.28151 0.28687 0.29956 0.31105 0.31994 0.32105 0.32157 0.32440 0.32551 0.32649 0.32803 0.32888 0.32920 0.32989 0.33038 0.33063 0.33717 0.34021 0.34363 0.35335 0.43834 0.46161 0.49493 0.74658 RFO step: Lambda=-8.25478071D-07. 1 2 3 0.00142557 0.00000255 0.00000000 0.00000111 0.00000017 0.00000017 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 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 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 2.42082 2.75412 1.89720 2.80501 2.79693 2.60180 2.92468 2.92387 2.08970 2.09767 2.91917 2.09088 2.09255 2.92477 2.09360 2.09145 2.09804 2.08130 2.07864 2.09933 2.93673 2.92616 2.09049 2.09000 2.08675 2.08463 1.83755 1.99760 2.08998 2.19543 1.93175 1.92881 1.90702 1.92447 1.90598 1.86440 1.93781 1.92966 1.91713 1.90294 1.90219 1.87273 1.93402 1.91466 1.93088 1.90346 1.90373 1.87597 1.93101 1.89444 1.87461 1.91724 1.95391 1.89096 1.93294 1.92349 1.89105 1.93411 1.90553 1.87521 2.13568 2.04795 2.09924 1.87829 1.91612 1.86276 1.94212 1.93567 1.92653 1.96711 1.91987 1.89448 1.89645 1.89651 1.88773 0.29538 -1.82090 2.37411 0.98389 -1.12099 3.12121 -2.17737 2.00093 -0.04006 -0.98626 -3.13272 1.10327 2.17640 0.02993 -2.01727 -0.02026 3.09373 3.09926 -0.06994 0.94602 3.06051 -1.15916 3.08310 -1.08559 0.97793 -1.15345 0.96105 3.02456 -0.94518 1.15753 -3.05896 -3.08480 -0.98209 1.08461 1.15491 -3.02557 -0.95886 -0.94568 1.14557 -3.03599 -3.07581 -0.98456 1.11707 1.16831 -3.02362 -0.92200 0.94911 3.08941 -1.13170 -1.16024 0.98006 3.04213 3.07885 -1.06404 0.99803 -0.31706 1.78288 -2.34856 2.85078 -1.33247 0.81928 -3.03457 1.12935 -0.93294 1.17116 -0.94811 -3.01039 -0.98580 -3.10507 1.11583 0.00003 0.00000 -0.00014 0.00005 -0.00014 -0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00011 0.00003 -0.00009 -0.00010 0.00008 0.00001 -0.00006 -0.00005 0.00002 0.00005 0.00024 -0.00028 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00024 0.00011 -0.00035 -0.00007 0.00002 0.00003 0.00008 -0.00006 -0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00002 0.00004 0.00006 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00029 0.00031 0.00001 0.00000 -0.00019 -0.00039 0.00006 0.00004 0.00001 0.00001 0.00010 0.00000 -0.00001 0.00011 0.00002 -0.00001 -0.00008 -0.00006 0.00007 -0.00007 -0.00041 0.00000 -0.00006 0.00008 0.00006 -0.00001 -0.00038 0.00003 0.00024 -0.00024 0.00007 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00006 0.00003 0.00007 0.00004 -0.00013 0.00006 -0.00007 0.00010 0.00003 -0.00006 -0.00006 0.00007 -0.00009 -0.00011 0.00002 -0.00009 0.00000 0.00028 -0.00011 -0.00016 -0.00008 0.00016 0.00010 0.00010 0.00019 0.00004 -0.00022 -0.00019 0.00033 -0.00002 -0.00038 0.00044 -0.00015 -0.00013 0.00001 -0.00006 0.00002 0.00003 0.00013 0.00128 0.00167 0.00167 0.00029 0.00053 0.00025 0.00196 0.00220 0.00191 -0.00034 -0.00035 -0.00034 -0.00213 -0.00214 -0.00212 -0.00054 -0.00002 0.00134 0.00185 -0.00006 -0.00004 0.00009 -0.00003 -0.00001 0.00012 -0.00006 -0.00004 0.00009 0.00001 -0.00004 0.00011 -0.00004 -0.00009 0.00007 -0.00001 -0.00006 0.00010 0.00001 -0.00025 0.00004 -0.00001 -0.00026 0.00003 -0.00003 -0.00028 0.00001 0.00012 -0.00005 0.00023 0.00008 -0.00010 0.00019 0.00007 -0.00011 0.00018 -0.00113 -0.00108 -0.00122 -0.00162 -0.00157 -0.00172 -0.00025 -0.00020 -0.00033 0.00002 0.00007 -0.00006 -0.00017 -0.00012 -0.00025 -0.00034 -0.00038 -0.00038 0.00011 -0.00005 0.00059 0.00007 0.00005 -0.00002 -0.00008 -0.00010 -0.00002 -0.00004 -0.00003 -0.00006 0.00003 0.00015 0.00009 0.00016 0.00012 0.00024 -0.00031 0.00020 -0.00005 -0.00020 -0.00010 0.00036 0.00012 0.00030 -0.00041 -0.00009 0.00002 0.00004 -0.00009 0.00000 0.00012 0.00007 -0.00005 -0.00021 0.00004 0.00017 -0.00002 0.00011 -0.00018 -0.00008 0.00013 0.00008 -0.00004 0.00007 -0.00005 0.00003 0.00011 -0.00007 -0.00009 -0.00002 -0.00023 0.00034 -0.00024 0.00005 0.00011 0.00043 0.00031 -0.00074 -0.00015 -0.00003 0.00005 0.00069 -0.00088 0.00029 -0.00002 -0.00019 -0.00004 -0.00002 0.00008 0.00020 0.00141 0.00068 0.00033 -0.00027 -0.00042 -0.00030 0.00043 0.00028 0.00040 0.00025 0.00073 0.00051 -0.00051 -0.00003 -0.00024 -0.00056 -0.00043 0.00023 0.00037 -0.00004 0.00002 -0.00015 -0.00020 -0.00013 -0.00031 -0.00001 0.00005 -0.00012 -0.00005 0.00006 -0.00016 0.00004 0.00015 -0.00007 -0.00005 0.00005 -0.00017 0.00017 0.00023 0.00014 0.00016 0.00022 0.00013 0.00007 0.00012 0.00003 -0.00003 -0.00050 -0.00047 0.00004 -0.00043 -0.00040 -0.00002 -0.00049 -0.00046 -0.00162 -0.00134 -0.00111 -0.00175 -0.00148 -0.00124 0.00018 0.00034 0.00023 -0.00006 0.00011 0.00000 0.00038 0.00055 0.00044 -0.00005 -0.00007 -0.00037 0.00011 -0.00024 0.00020 0.00013 0.00009 -0.00001 -0.00006 0.00000 -0.00002 -0.00005 0.00008 -0.00004 0.00002 0.00007 0.00003 0.00023 0.00005 -0.00017 -0.00031 0.00014 0.00002 -0.00014 -0.00011 -0.00003 0.00015 0.00055 -0.00066 -0.00002 0.00003 0.00000 -0.00010 -0.00001 0.00011 0.00000 -0.00002 -0.00013 0.00008 0.00004 0.00004 0.00004 -0.00008 -0.00006 0.00007 0.00001 0.00002 -0.00002 -0.00016 0.00005 0.00002 -0.00008 0.00019 -0.00014 -0.00039 0.00026 -0.00008 0.00015 0.00022 0.00062 0.00035 -0.00095 -0.00034 0.00030 0.00002 0.00031 -0.00044 0.00014 -0.00015 -0.00017 -0.00010 0.00000 0.00011 0.00033 0.00268 0.00235 0.00200 0.00002 0.00011 -0.00005 0.00239 0.00248 0.00231 -0.00009 0.00038 0.00018 -0.00263 -0.00217 -0.00237 -0.00110 -0.00045 0.00157 0.00222 -0.00010 -0.00002 -0.00006 -0.00023 -0.00015 -0.00019 -0.00007 0.00001 -0.00003 -0.00004 0.00001 -0.00005 0.00001 0.00007 0.00000 -0.00006 -0.00001 -0.00007 0.00018 -0.00002 0.00018 0.00015 -0.00004 0.00016 0.00004 -0.00016 0.00004 0.00009 -0.00056 -0.00025 0.00012 -0.00052 -0.00021 0.00005 -0.00060 -0.00029 -0.00275 -0.00242 -0.00234 -0.00338 -0.00305 -0.00296 -0.00008 0.00015 -0.00010 -0.00004 0.00019 -0.00006 0.00021 0.00044 0.00019 2.42077 2.75405 1.89682 2.80512 2.79669 2.60200 2.92480 2.92396 2.08969 2.09761 2.91917 2.09086 2.09250 2.92484 2.09355 2.09147 2.09811 2.08133 2.07887 2.09938 2.93657 2.92585 2.09063 2.09002 2.08660 2.08452 1.83752 1.99775 2.09052 2.19477 1.93173 1.92884 1.90702 1.92437 1.90597 1.86451 1.93781 1.92964 1.91700 1.90301 1.90222 1.87278 1.93406 1.91457 1.93083 1.90353 1.90374 1.87599 1.93099 1.89429 1.87466 1.91726 1.95383 1.89114 1.93280 1.92310 1.89131 1.93403 1.90568 1.87543 2.13629 2.04830 2.09829 1.87795 1.91642 1.86278 1.94243 1.93522 1.92667 1.96696 1.91970 1.89439 1.89645 1.89662 1.88807 0.29807 -1.81855 2.37612 0.98392 -1.12088 3.12116 -2.17499 2.00340 -0.03774 -0.98634 -3.13234 1.10345 2.17376 0.02777 -2.01964 -0.02136 3.09329 3.10082 -0.06772 0.94592 3.06049 -1.15922 3.08288 -1.08573 0.97774 -1.15352 0.96106 3.02453 -0.94522 1.15754 -3.05900 -3.08479 -0.98202 1.08462 1.15485 -3.02557 -0.95893 -0.94550 1.14556 -3.03581 -3.07565 -0.98460 1.11722 1.16835 -3.02378 -0.92196 0.94920 3.08885 -1.13195 -1.16011 0.97954 3.04192 3.07890 -1.06463 0.99775 -0.31981 1.78046 -2.35089 2.84741 -1.33551 0.81632 -3.03465 1.12949 -0.93304 1.17112 -0.94792 -3.01045 -0.98559 -3.10463 1.11602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000057 0.006730 0.001425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.942241e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 9 10 26 7 8 9 5 6 12 13 7 14 15 8 16 17 18 19 20 21 10 11 22 23 24 25 1.281 1.4574 1.004 1.4843 1.4801 1.3768 1.5477 1.5472 1.1058 1.11 1.5448 1.1064 1.1073 1.5477 1.1079 1.1067 1.1102 1.1014 1.1 1.1109 1.5541 1.5485 1.1062 1.106 1.1043 1.1031 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 10 7 7 8 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 3 3 3 5 5 18 3 3 3 6 6 20 1 1 3 2 2 2 9 9 11 10 10 10 23 23 24 2 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 26 8 9 9 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 3 10 10 9 11 22 11 22 22 23 24 25 24 25 25 105.2838 114.4538 119.7468 125.7886 110.6813 110.5129 109.2644 110.2641 109.2045 106.8221 111.0283 110.5615 109.8435 109.0303 108.9872 107.2998 110.8113 109.7018 110.6315 109.0601 109.0755 107.485 110.6387 108.5436 107.4071 109.8499 111.9507 108.3438 110.7491 110.2077 108.3491 110.8163 109.1788 107.4418 122.3653 117.3389 120.2779 107.6178 109.7856 106.7283 111.2754 110.9054 110.3819 112.7072 110.0006 108.5459 108.6587 108.662 108.1591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 26 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 3 3 3 2 2 2 9 9 9 22 22 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 11 22 5 18 19 5 18 19 6 20 21 6 20 21 1 10 1 10 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 3 18 19 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 2 11 22 2 11 22 23 24 25 23 24 25 23 24 16.9241 -104.3298 136.0267 56.3729 -64.2282 178.8322 -124.7543 114.6446 -2.295 -56.5083 -179.4915 63.2125 124.6983 1.715 -115.581 -1.1607 177.2578 177.5744 -4.0072 54.2029 175.3545 -66.4148 176.6488 -62.1996 56.0311 -66.0877 55.0639 173.2946 -54.1549 66.3213 -175.2653 -176.7459 -56.2696 62.1437 66.1715 -173.3523 -54.9389 -54.1833 65.6366 -173.9493 -176.2309 -56.4109 64.0031 66.9393 -173.2408 -52.8267 54.3802 177.0103 -64.8417 -66.4767 56.1533 174.3013 176.4051 -60.9649 57.1831 -18.166 102.1514 -134.5625 163.3378 -76.3448 46.9414 -173.8681 64.7069 -53.4533 67.1025 -54.3225 -172.4827 -56.4824 -177.9074 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:11,4,5,6,7,8,10,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:26O1ONCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.653888 0.000000 2.284146 3.618646 0.000000 4.688487 6.269851 2.925999 0.000000 3.693443 5.781821 2.501212 1.534428 0.000000 4.391713 5.342410 2.497355 1.535224 2.531734 0.000000 2.762100 4.830776 1.492450 2.537776 1.537190 2.948937 0.000000 3.641015 4.315830 1.486070 2.530422 2.942320 1.538941 2.492866 0.000000 1.225332 2.394885 1.394353 4.033430 3.405029 3.438644 2.478683 2.533493 0.000000 2.390851 1.422788 2.543289 4.972005 4.686129 3.945782 3.905205 3.005427 1.545334 0.000000 3.204792 2.423694 3.373764 5.047037 4.930365 3.911495 4.605280 3.528045 2.510537 1.523675 0.000000 5.473397 7.071444 3.924430 1.106475 2.175936 2.176568 3.494646 3.490283 4.889994 5.755010 5.579870 0.000000 5.342445 6.889168 3.367439 1.107274 2.176314 2.177153 2.851562 2.837901 4.657120 5.615048 5.880269 1.768007 0.000000 4.443216 6.729642 3.450996 2.180618 1.106093 3.492534 2.173699 3.936349 4.345642 5.714758 5.995772 2.534785 2.480207 0.000000 3.425147 5.547546 2.823876 2.177888 1.108260 2.845106 2.175635 3.393789 3.303257 4.506076 4.491872 2.476503 3.089980 1.767030 0.000000 4.207652 5.048019 2.812215 2.174874 2.837344 1.107269 3.385109 2.182459 3.332252 3.663399 3.241289 2.476065 3.088188 3.850283 2.703856 0.000000 5.423747 6.077611 3.448172 2.180599 3.491960 1.105852 3.946961 2.177335 4.391999 4.661522 4.530340 2.532812 2.482097 4.334034 3.855653 1.769530 0.000000 3.619648 5.489235 2.116021 2.858393 2.194869 3.390222 1.111512 2.783362 3.277596 4.605103 5.464413 3.871795 2.727020 2.499627 3.102567 4.088595 4.206823 0.000000 2.312022 4.744954 2.134639 3.507457 2.193751 3.947099 1.116744 3.441983 2.555083 4.097624 4.865594 4.343121 3.878282 2.546388 2.478518 4.195038 4.992852 1.794292 0.000000 3.906495 3.846791 2.146813 3.500699 3.958198 2.194007 3.452994 1.109848 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2.162631 1.099620 6.538538 6.844749 7.087508 5.575417 4.117111 5.259302 6.473763 5.913469 3.665168 5.356277 2.563275 1.775356 1.760297 0.000000 2.218935 0.995547 3.801264 6.410117 5.705247 5.667268 4.784216 4.752224 2.439809 2.000795 2.779376 7.170693 7.089844 6.572577 5.358199 5.308178 6.517141 5.531210 4.486165 4.472944 5.520338 2.834302 3.778324 2.725129 3.115238 0.000000 1.9960904 0.7302337 0.6223910 -9.94409 -9.93071 -9.90769 -9.90335 -9.90162 -9.88731 -0.97766 -0.92382 -0.86018 -0.73467 -0.70286 -0.68705 -0.62377 -0.58624 -0.56727 -0.53650 -0.49201 -0.48091 -0.43435 -0.41866 -0.41572 -0.40504 -0.39828 -0.38526 -0.37475 -0.35909 -0.35578 -0.35209 -0.32937 -0.32381 -0.31815 -0.30263 -0.29363 -0.28924 -0.26667 -0.22173 -0.20417 -0.20368 -0.01873 0.06666 0.07865 0.08166 0.08370 0.09001 0.10307 0.10694 0.11538 0.12333 0.13105 0.13854 0.15152 0.15722 0.16430 0.16524 0.18265 0.18460 0.19341 0.19611 0.20991 0.21548 0.21867 0.22378 0.24033 0.25903 0.26206 0.27737 0.28243 0.29037 0.30335 0.31858 0.32870 0.33265 0.34755 0.35767 0.36662 0.39207 0.40541 0.41828 0.43402 0.43841 0.44610 0.45998 0.46452 0.49140 0.51528 0.52879 0.54328 0.57256 0.62709 0.63832 0.68166 0.72051 0.74300 0.77741 0.80985 0.83070 0.85199 0.88543 0.88832 0.89436 0.93724 0.94777 0.96370 0.97735 0.99553 1.00723 1.02533 1.05610 1.06359 1.09628 1.10844 1.12603 1.13049 1.14419 1.16574 1.20128 1.23555 1.25993 1.32964 1.36652 1.44407 1.49424 1.69106 1.71028 22.41335 22.46718 22.56048 22.57666 22.59251 22.63519 22.65864 22.66800 31.51379 41.53345 41.56287 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 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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 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 N 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 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0.51338 0.28148 0.51353 0.27868 0.51242 0.27302 0.50239 0.23662 0.51393 0.26908 0.51089 0.27155 0.51356 0.25844 0.51575 0.27261 0.51065 0.25464 0.50940 0.24052 0.47321 0.17112 4.2619 2.3522 0.2292 4.8733 -73.0993 -68.0706 -66.6358 -2.2769 -4.1583 0.2506 -3.8307 1.1980 2.6328 -2.2769 -4.1583 0.2506 30.8277 -5.0811 -5.4103 1.8260 -11.7984 12.5584 -0.6875 -1.7096 -6.4494 0.1379 -1808.0835 -586.2936 -266.5878 63.2107 -32.5403 9.8391 -10.6281 19.0818 -15.7572 -358.9850 -321.0266 -143.4263 -7.1979 10.2154 6.5967 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 0 142.09109999999998 AuxInfo=1/0/N:11,4,5,6,7,8,10,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:26O1ONCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.625837 0.000000 2.329168 3.706788 0.000000 4.975372 6.498422 2.923963 0.000000 3.982540 5.985908 2.491180 1.547673 0.000000 4.680724 5.595821 2.491816 1.547246 2.545718 0.000000 2.806787 4.889144 1.484346 2.548987 1.544759 2.957508 0.000000 3.712408 4.411139 1.480069 2.547751 2.953891 1.547719 2.492543 0.000000 1.281044 2.431081 1.376813 4.217730 3.583813 3.634755 2.475258 2.543539 0.000000 2.425844 1.457416 2.543281 5.169964 4.856850 4.165521 3.912660 3.030501 1.554052 0.000000 3.373593 2.459595 3.253049 5.246033 5.085046 4.085349 4.574429 3.455540 2.561077 1.548457 0.000000 5.859843 7.377904 3.926468 1.105823 2.194899 2.191347 3.511530 3.509569 5.145630 6.033386 5.888084 0.000000 5.473846 6.997902 3.342704 1.110040 2.181994 2.180843 2.836244 2.833606 4.714364 5.694086 5.983938 1.779190 0.000000 4.673563 6.893581 3.438305 2.195986 1.106445 3.510238 2.173736 3.947784 4.479030 5.851865 6.147369 2.558316 2.495891 0.000000 3.876759 5.836584 2.789762 2.187458 1.107331 2.841590 2.173832 3.380872 3.582420 4.758616 4.717920 2.508599 3.097432 1.782999 0.000000 4.626493 5.411795 2.789078 2.185671 2.838859 1.107885 3.381182 2.177784 3.635042 4.006487 3.545666 2.503924 3.095814 3.858181 2.686897 0.000000 5.673863 6.306251 3.438412 2.196728 3.511103 1.106746 3.951816 2.177140 4.547921 4.852932 4.699201 2.555043 2.495010 4.360364 3.861906 1.785806 0.000000 3.495648 5.444179 2.117571 2.840558 2.187149 3.376807 1.110237 2.773636 3.152696 4.511552 5.366848 3.854604 2.677219 2.487151 3.092929 4.067889 4.185554 0.000000 2.288716 4.750332 2.096297 3.517754 2.207097 3.941509 1.101377 3.411592 2.501541 4.052853 4.784229 4.368671 3.861834 2.563299 2.492910 4.178889 4.983174 1.793133 0.000000 3.943909 3.937749 2.127266 3.508672 3.952133 2.194396 3.435670 1.099970 2.666716 2.532909 2.842597 4.355836 3.841058 4.990831 4.201952 2.499242 2.529573 3.761731 4.216794 0.000000 4.285920 5.012745 2.111864 2.822382 3.356833 2.181574 2.761829 1.110916 3.212335 3.750254 4.420086 3.836482 2.655135 4.163123 4.053646 3.091479 2.485596 2.578532 3.739912 1.782305 0.000000 3.232674 2.067839 2.790902 5.269231 5.214326 4.133686 4.232261 2.828282 2.205840 1.106241 2.194233 6.181192 5.629631 6.216857 5.303674 4.178394 4.619035 4.609921 4.570003 2.101351 3.323031 0.000000 3.918673 3.434896 3.112062 4.535100 4.648206 3.246166 4.402255 2.921903 2.904520 2.223304 1.105979 5.082366 5.303537 5.745957 4.310918 2.625148 3.749180 5.177594 4.831945 2.305964 3.948379 2.553540 0.000000 3.215504 2.755967 3.560727 5.451244 5.051045 4.504068 4.652402 4.064885 2.760678 2.187871 1.104259 6.004298 6.302307 6.047178 4.480123 3.813535 5.254784 5.584251 4.666568 3.681258 5.090578 3.105702 1.795558 0.000000 4.247593 2.644085 4.259885 6.233048 6.168119 4.962756 5.633047 4.311101 3.501626 2.168235 1.103138 6.847490 6.938809 7.239084 5.803137 4.416328 5.423750 6.369134 5.838391 3.507710 5.197499 2.536808 1.794685 1.787622 0.000000 1.970281 1.003953 3.648951 6.476767 5.736684 5.786762 4.589867 4.648672 2.278995 1.975695 2.967293 7.356766 6.990700 6.546868 5.551918 5.605621 6.620849 5.184252 4.237595 4.398090 5.246574 2.774985 3.920194 2.946037 3.366778 0.000000 2.0374303 0.6938460 0.5808618 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4466 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.099788757926 -518.069940033023 0.029848724903 -518.290996877356 -0.221056844333 -518.238402351928 0.052594525429 -518.359180375723 -0.120778023796 -518.382743744610 -0.023563368887 -518.383117130275 -0.000373385666 -518.383149355690 -0.000032225414 -518.383152756010 -0.000003400321 -518.383197511696 -0.000044755685 -518.383197734621 -0.000000222925 -518.383197719128 0.000000015493 -518.383197809330 -0.000000090203 -518.383197830738 -0.000000021408 -518.383197831083 -0.000000000345 -518.383197831128 -0.000000000045 -518.383197831137 -0.000000000009 -518.383197831 17 5.161375303867e+02 -2.554517692850e+03 8.475494139762e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67675274e+00 9.25425515e-01 9.01818742e-02 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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021591115 -0.057639658 0.032300401 -0.028200496 -0.008890532 -0.002267607 0.003283046 0.007275012 0.009606826 0.007561667 0.002441536 0.003795920 0.002176035 -0.004026901 0.004604613 0.001588224 0.005849574 0.000788183 -0.006604790 -0.010395305 -0.005174945 -0.004590880 0.000213911 -0.009322751 0.024169715 0.045377238 -0.037753551 0.008106740 0.003723146 -0.007936286 -0.002285774 0.010003846 0.006540109 0.000359564 0.000225893 0.000177251 -0.000408003 -0.000300459 -0.002221508 0.000331119 -0.000982054 -0.001280948 -0.001665231 0.000654822 -0.001015302 -0.001460426 -0.001448328 0.000176327 0.000011907 0.000832694 -0.001644420 0.000405520 0.001809811 0.001808362 0.000903039 0.009631085 -0.002878270 0.002886681 -0.004739088 0.001208981 -0.000233960 0.000894237 0.003917045 0.004852093 -0.001939352 0.007420044 0.006581186 0.004421764 0.000569288 0.000907890 -0.005339189 0.002039651 -0.002182399 0.002287698 -0.002255771 0.005098648 0.000058598 -0.001201643 0.057639658 0.011912433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -518.392728230635 -518.392848209718 -0.000119979084 -518.392833482872 0.000014726847 -518.392850483418 -0.000017000546 -518.393020971431 -0.000170488014 -518.393021139795 -0.000000168364 -518.393021359326 -0.000000219531 -518.393021413659 -0.000000054333 -518.393021471868 -0.000000058209 -518.393021472101 -0.000000000234 -518.393021472149 -0.000000000048 -518.393021472147 0.000000000002 -518.393021472 12 5.158290918103e+02 -2.538896493857e+03 8.398531543412e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 939524096 MDV= 890731630 LenX= 890731630 LenY= 890711589 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= 9870 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 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 -18.740127 -18.737104 -14.042337 -10.000779 -9.957459 -9.950200 -9.935082 -9.913280 -9.909009 -9.907240 -9.890267 -0.957614 -0.906072 -0.866727 -0.739058 -0.707095 -0.684921 -0.630408 -0.589816 -0.566463 -0.537230 -0.496207 -0.477692 -0.439466 -0.421671 -0.415604 -0.412825 -0.396728 -0.387885 -0.375281 -0.358127 -0.354258 -0.349317 -0.325987 -0.323914 -0.322323 -0.301623 -0.299004 -0.294387 -0.267377 -0.215991 -0.214699 -0.200814 -0.028863 0.065066 0.075909 0.077885 0.079782 0.086147 0.102911 0.104785 0.113689 0.123922 0.130278 0.134977 0.153427 0.157736 0.160196 0.166726 0.176948 0.182977 0.187545 0.190620 0.201588 0.209399 0.212703 0.221647 0.227368 0.248382 0.257223 0.272515 0.274840 0.286024 0.296314 0.309395 0.320755 0.334736 0.336350 0.353244 0.359010 0.383426 0.394495 0.406250 0.426423 0.435394 0.439471 0.451256 0.465656 0.484572 0.492339 0.511115 0.528476 0.545112 0.618536 0.630715 0.686232 0.721749 0.730330 0.774387 0.811027 0.833470 0.855314 0.882439 0.886304 0.922845 0.929328 0.946912 0.952592 0.985931 0.996897 1.002193 1.026025 1.049824 1.069626 1.086987 1.107277 1.117725 1.132181 1.147285 1.180548 1.192227 1.214681 1.245212 1.290965 1.358312 1.438033 1.483105 1.657253 1.711789 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0.00968 0.05486 -0.07331 0.00143 0.01347 0.02404 -0.21364 0.10514 0.12660 0.48324 -0.02724 0.02076 0.11635 -0.28485 0.39165 0.26365 0.31807 0.00908 -0.06132 0.96492 -0.79760 -0.00698 -0.23262 0.38795 -0.51967 -0.00548 0.11222 0.29597 -0.00588 0.31327 0.02787 0.02609 0.10291 0.19699 0.09367 -0.06825 -0.08885 0.17749 0.04421 -0.23037 -0.06268 -0.25396 -0.05066 0.06270 0.21549 -0.39605 0.21868 -0.16553 -0.11068 0.40762 -0.16065 0.20180 -0.28810 0.53831 -0.06291 0.06055 -0.25889 0.16126 0.28728 -0.05049 0.05918 -0.26162 -0.12033 -0.21640 0.26865 0.06589 1.30463 -0.05523 -0.56196 0.59105 -0.88714 0.26933 0.60826 1.36156 1.03271 -0.51362 -0.19188 -0.12307 0.13859 0.17097 0.14484 -0.52507 -0.46179 -0.20983 -0.28217 -0.05160 -0.05190 0.05628 -0.06243 0.12007 0.30080 -0.01300 -0.01476 -0.00851 -0.02572 -0.00155 -0.00078 0.00207 -0.00136 -0.02660 -0.03010 0.01119 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 N 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 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 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 N 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 1.13251 0.85923 0.96760 0.87354 1.25194 1.06576 1.06025 0.44374 0.26584 0.40044 1.13235 0.85947 0.94474 0.91428 1.05476 1.05512 1.32983 0.36687 0.28243 0.52049 1.15920 0.83108 0.82149 0.68917 0.96502 0.96646 1.14676 0.05621 0.08670 0.38104 1.17430 0.81428 0.72327 0.62337 0.88280 0.85624 0.91601 0.14872 0.06486 0.19962 1.17429 0.81427 0.72430 0.61884 0.88414 0.88243 0.89411 0.10493 0.11538 0.16506 1.17429 0.81425 0.72459 0.61928 0.86603 0.89441 0.89817 0.06743 0.14812 0.16357 1.17430 0.81422 0.73192 0.64057 0.84704 0.86398 0.92867 0.08109 0.12657 0.18531 1.17431 0.81424 0.73194 0.64451 0.91770 0.80681 0.91237 0.13362 0.09605 0.17507 1.17455 0.81412 0.79025 0.25459 0.86495 0.87632 0.73877 0.09444 0.05352 0.15346 1.17442 0.81410 0.74148 0.56104 0.75040 0.87253 0.93019 0.06886 0.04928 0.16254 1.17426 0.81433 0.72907 0.67814 0.92673 0.90293 0.87681 0.22073 0.20182 0.15072 0.51465 0.25915 0.51264 0.29400 0.51281 0.27942 0.51197 0.27423 0.51198 0.28086 0.51281 0.28024 0.51276 0.27557 0.50742 0.22145 0.51749 0.25671 0.51258 0.26459 0.51709 0.26470 0.51163 0.28738 0.50830 0.25848 0.50784 0.24435 0.46543 0.17017 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.320852 -0.460336 -0.103114 -0.403481 -0.377748 -0.370145 -0.393676 -0.406622 0.185036 -0.124832 -0.675550 0.226196 0.193362 0.207773 0.213800 0.207166 0.206955 0.211665 0.271136 0.225798 0.222837 0.218206 0.200990 0.233221 0.247810 0.364404 0.00000 2.07597399e+00 9.50971957e-01 -9.96401683e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2766 2.4171 -0.2533 5.8094 -77.2992 -68.3012 -66.2560 -2.7139 -2.4443 0.0690 -6.6804 2.3176 4.3628 -2.7139 -2.4443 0.0690 56.6327 -1.8541 -8.3002 3.7773 -9.7299 6.1814 1.1910 -2.8906 -5.8919 -0.5894 -2018.2272 -610.4384 -229.9559 47.1772 -19.5535 -6.7742 -16.0554 6.7783 -17.1626 -379.0996 -341.2688 -140.4693 -3.3358 4.8833 3.7475 0 -518.3930215 8.684E-9 6.023E-5 -4.9667295,1.7230878,3.2436417,-2.0176946,-1.817257,0.0513215 C01 [X(C8H15N1O2)] 2.075974 0.950972 -0.0996402 @ -0.000061711 -0.000004903 0.000013654 0.000064057 -0.000179306 0.000006788 0.000040239 0.000130247 -0.000069335 0.000077875 0.000006366 -0.000015313 -0.000037093 -0.000074708 0.000013172 -0.000042887 0.000013076 0.000071932 0.000060779 -0.000012052 0.000025043 -0.000034067 -0.000128196 -0.000041780 -0.000110855 -0.000061975 -0.000049187 0.000070395 0.000142855 0.000234777 -0.000075109 -0.000006697 0.000023635 -0.000017777 -0.000000344 0.000011607 -0.000020284 -0.000002199 0.000022381 -0.000005547 0.000003927 -0.000009641 0.000005616 0.000002854 -0.000023736 0.000013743 -0.000016758 0.000000429 0.000010940 -0.000003903 0.000008657 0.000014475 0.000023472 -0.000041541 -0.000005010 -0.000008293 0.000003736 -0.000108955 0.000042762 0.000050927 0.000020902 0.000012919 -0.000020650 0.000098286 0.000030968 -0.000070233 0.000018505 -0.000008634 0.000003853 0.000021330 0.000000571 -0.000067807 0.000037359 -0.000037288 -0.000032242 -0.000035206 0.000135238 -0.000049126 142.09109999999998 AuxInfo=1/0/N:11,4,5,6,7,8,10,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:26O1ONCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000249284 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,4,5,6,7,8,10,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:26O1ONCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31365.inp" -scrdir="/scratch/" chk=000249284-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 000249284 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000271 0.000082 0.018030 0.007057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.674784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.8212027220 140 324 140 43 43 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 26 26 26 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 0 142.09109999999998 AuxInfo=1/0/N:11,4,5,6,7,8,10,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:26O1ONCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.625836 0.000000 2.329169 3.706788 0.000000 4.975372 6.498422 2.923963 0.000000 3.982539 5.985908 2.491180 1.547673 0.000000 4.680725 5.595822 2.491817 1.547246 2.545719 0.000000 2.806787 4.889144 1.484346 2.548986 1.544758 2.957509 0.000000 3.712408 4.411138 1.480069 2.547752 2.953891 1.547720 2.492543 0.000000 1.281044 2.431081 1.376814 4.217730 3.583813 3.634755 2.475259 2.543539 0.000000 2.425844 1.457417 2.543282 5.169964 4.856850 4.165521 3.912660 3.030501 1.554052 0.000000 3.373593 2.459595 3.253049 5.246033 5.085046 4.085350 4.574430 3.455539 2.561077 1.548457 0.000000 5.859843 7.377903 3.926468 1.105823 2.194900 2.191347 3.511529 3.509570 5.145630 6.033386 5.888084 0.000000 5.473847 6.997902 3.342704 1.110041 2.181995 2.180843 2.836244 2.833606 4.714364 5.694087 5.983938 1.779190 0.000000 4.673563 6.893580 3.438305 2.195986 1.106446 3.510239 2.173736 3.947784 4.479030 5.851865 6.147369 2.558316 2.495891 0.000000 3.876759 5.836584 2.789762 2.187458 1.107332 2.841591 2.173832 3.380872 3.582420 4.758616 4.717919 2.508599 3.097433 1.783000 0.000000 4.626493 5.411794 2.789078 2.185672 2.838859 1.107885 3.381182 2.177785 3.635042 4.006487 3.545666 2.503923 3.095814 3.858181 2.686897 0.000000 5.673863 6.306251 3.438412 2.196728 3.511104 1.106746 3.951816 2.177141 4.547922 4.852933 4.699201 2.555043 2.495010 4.360364 3.861907 1.785806 0.000000 3.495649 5.444179 2.117571 2.840558 2.187149 3.376807 1.110237 2.773636 3.152696 4.511552 5.366847 3.854604 2.677219 2.487150 3.092929 4.067889 4.185554 0.000000 2.288716 4.750332 2.096296 3.517753 2.207097 3.941510 1.101377 3.411592 2.501542 4.052853 4.784229 4.368671 3.861834 2.563298 2.492909 4.178889 4.983174 1.793133 0.000000 3.943910 3.937749 2.127267 3.508671 3.952133 2.194396 3.435670 1.099970 2.666717 2.532909 2.842597 4.355835 3.841058 4.990830 4.201952 2.499242 2.529573 3.761730 4.216794 0.000000 4.285920 5.012745 2.111864 2.822382 3.356833 2.181574 2.761829 1.110916 3.212335 3.750253 4.420086 3.836482 2.655135 4.163123 4.053647 3.091479 2.485596 2.578532 3.739912 1.782305 0.000000 3.232674 2.067839 2.790902 5.269231 5.214326 4.133686 4.232261 2.828281 2.205839 1.106241 2.194233 6.181191 5.629631 6.216857 5.303674 4.178394 4.619035 4.609920 4.570003 2.101351 3.323031 0.000000 3.918672 3.434896 3.112062 4.535099 4.648206 3.246166 4.402255 2.921902 2.904520 2.223303 1.105979 5.082366 5.303537 5.745957 4.310917 2.625147 3.749181 5.177593 4.831945 2.305963 3.948379 2.553540 0.000000 3.215504 2.755967 3.560728 5.451244 5.051044 4.504068 4.652403 4.064884 2.760678 2.187872 1.104258 6.004298 6.302307 6.047178 4.480123 3.813534 5.254784 5.584251 4.666568 3.681258 5.090578 3.105702 1.795558 0.000000 4.247593 2.644085 4.259885 6.233048 6.168119 4.962757 5.633047 4.311101 3.501626 2.168235 1.103138 6.847490 6.938809 7.239084 5.803137 4.416328 5.423750 6.369134 5.838391 3.507710 5.197499 2.536808 1.794686 1.787622 0.000000 1.970281 1.003952 3.648950 6.476767 5.736683 5.786762 4.589867 4.648671 2.278995 1.975695 2.967293 7.356766 6.990701 6.546867 5.551918 5.605621 6.620849 5.184251 4.237595 4.398090 5.246573 2.774985 3.920194 2.946038 3.366777 0.000000 C8H15NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,4,5,6,7,8,10,9,3,2,1/E:(3,4)(5,6)/CRV:8.3,11.1/rA:26O1ONCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s2s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0374299 0.6938461 0.5808618 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23281 LenC2= 4466 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.112356383736 -518.037726876594 0.074629507142 -518.283005623832 -0.245278747238 -518.250878930969 0.032126692863 -518.356122013044 -0.105243082075 -518.392584010592 -0.036461997547 -518.392949761192 -0.000365750601 -518.392992045361 -0.000042284168 -518.392993414821 -0.000001369461 -518.392973930677 0.000019484144 -518.392974216087 -0.000000285410 -518.392974139137 0.000000076951 -518.392974236671 -0.000000097534 -518.392974243609 -0.000000006938 -518.392974243847 -0.000000000238 -518.392974243887 -0.000000000040 -518.392974243898 -0.000000000011 -518.392974244 17 5.158293820138e+02 -2.538896814299e+03 8.398532553190e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122542. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.29D+02 6.13D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 3.24D+01 2.02D+00. 78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 6.01D-02 2.56D-02. 78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 2.35D-05 3.84D-04. 37 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 1.27D-09 5.47D-06. 3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 1.28D-13 5.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.628 3.224 96.366 -3.188 -2.842 76.974 182.365 18.549 166.106 -12.519 -13.809 129.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT962.300S Sat Feb 3 19:52:39 2018 -18.74012 -18.73710 -14.04233 -10.00078 -9.95745 -9.95020 -9.93508 -9.91328 -9.90900 -9.90724 -9.89026 -0.95761 -0.90607 -0.86672 -0.73905 -0.70710 -0.68491 -0.63041 -0.58982 -0.56646 -0.53723 -0.49620 -0.47769 -0.43946 -0.42167 -0.41560 -0.41282 -0.39673 -0.38789 -0.37528 -0.35813 -0.35426 -0.34931 -0.32599 -0.32392 -0.32232 -0.30162 -0.29901 -0.29439 -0.26738 -0.21599 -0.21470 -0.20081 -0.02886 0.06507 0.07592 0.07789 0.07978 0.08615 0.10291 0.10478 0.11368 0.12392 0.13028 0.13499 0.15343 0.15774 0.16020 0.16673 0.17695 0.18297 0.18754 0.19062 0.20159 0.20940 0.21270 0.22165 0.22737 0.24839 0.25721 0.27252 0.27484 0.28603 0.29631 0.30941 0.32075 0.33474 0.33635 0.35325 0.35902 0.38343 0.39452 0.40624 0.42643 0.43539 0.43949 0.45125 0.46566 0.48458 0.49233 0.51112 0.52847 0.54511 0.61854 0.63073 0.68623 0.72175 0.73033 0.77441 0.81105 0.83350 0.85532 0.88244 0.88631 0.92284 0.92933 0.94691 0.95259 0.98593 0.99690 1.00219 1.02605 1.04983 1.06962 1.08699 1.10728 1.11773 1.13218 1.14729 1.18055 1.19223 1.21469 1.24521 1.29096 1.35830 1.43802 1.48310 1.65725 1.71179 22.40154 22.46788 22.55501 22.57466 22.58715 22.62435 22.65165 22.65328 31.50211 41.53034 41.55522 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 O O N C C C C C C C C H H H H H H H H H H H H H H H -0.320837 -0.460321 -0.103055 -0.403153 -0.377886 -0.370469 -0.393706 -0.406491 0.185038 -0.124918 -0.675482 0.226170 0.193284 0.207802 0.213826 0.207208 0.206997 0.211644 0.271154 0.225803 0.222800 0.218219 0.200976 0.233198 0.247797 0.364403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.320837 -0.095918 -0.103055 0.016301 0.043741 0.043736 0.089092 0.042112 0.185038 0.093301 0.006489 0.00000 2.06916539e+00 9.61204016e-01 -1.38674300e-01 1.19628127e+02 3.22413295e+00 9.63662444e+01 -3.18775429e+00 -2.84155146e+00 7.69735508e+01 -25.3018 -4.0336 -0.0007 -0.0003 -0.0002 6.9563 52.8800 78.2994 99.7348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.7870 78.0323 99.7049 149.1716 223.6173 240.5185 260.6286 273.5758 324.8445 365.2986 389.9488 418.7776 436.7099 479.9434 521.7020 528.6942 608.5506 690.1893 735.3388 801.7274 822.0059 848.2734 869.7393 895.9362 931.4270 950.0471 1003.8715 1014.2943 1042.2317 1065.7970 1089.3840 1105.0166 1122.5345 1138.8004 1156.2548 1223.0298 1232.5188 1246.6220 1258.0284 1276.2125 1314.1791 1329.7625 1337.7995 1344.2502 1347.6486 1358.0300 1380.4575 1390.2902 1431.3875 1455.0467 1461.2719 1464.7755 1466.4709 1469.3431 1476.3865 1484.1577 1578.1997 2958.5436 2965.6919 2970.6941 2985.9377 2986.7057 2990.0813 3006.1102 3041.3741 3048.9264 3057.6784 3084.0355 3092.4088 3100.5558 3101.8608 3358.2422 3.5751 3.8249 4.5123 3.0647 1.1252 2.5126 2.0926 2.6235 4.0769 4.2561 2.0309 2.8127 2.8902 2.5531 1.2107 2.2290 2.9061 5.1291 2.9868 1.5352 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