Gaussian 09 GINC-KIMIK2079 CBGUSER 000276937 EM64L-G09RevD.01 21-Mar-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 126.0917 0 1 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s3;s3;s4;s6;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25645.inp" -scrdir="/scratch/" chk=000276937.chk nprocshared=4 mem=3GB #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 000276937 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 3 4 11 5 7 8 6 9 12 13 10 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.4702 1.4406 1.5036 1.4891 1.0231 1.5627 1.534 1.5331 1.5412 1.5251 1.1005 1.1 1.523 1.1076 1.1093 1.0959 1.0969 1.0958 1.0984 1.0973 1.0928 1.0968 1.0948 1.0981 1.095 1.0991 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 2 5 5 7 1 1 1 2 2 6 1 1 1 3 3 12 4 4 4 10 10 14 3 3 3 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 6 6 6 25 25 26 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 4 11 11 5 7 8 7 8 8 2 6 9 6 9 9 3 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 110.0314 108.7046 112.0646 112.4902 104.27 111.2888 108.5071 111.0642 111.0716 110.4636 105.3603 106.4317 104.9473 111.4586 113.648 114.0944 106.8625 107.1609 104.8425 113.3575 114.0428 109.9307 112.8817 108.446 108.7905 110.8903 109.8661 105.6898 111.216 111.4273 112.1464 106.817 107.3121 107.6568 111.1492 110.8514 111.9254 106.1181 108.4709 108.0974 111.3401 111.8007 110.5652 108.843 106.2965 107.7776 111.9888 110.8319 111.0658 107.658 107.5596 107.5399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 4 4 4 11 11 11 3 3 3 11 11 11 2 2 2 7 7 7 8 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 6 6 6 4 4 4 14 14 14 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 4 4 4 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 6 9 3 12 13 5 7 8 5 7 8 1 6 9 1 6 9 1 12 13 1 12 13 1 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 14 15 10 14 15 10 14 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 -22.4156 96.0447 -142.6725 15.6445 -106.1709 137.0266 -10.9366 -130.7463 107.5106 114.0235 -5.7862 -127.5293 20.2864 -94.7489 134.6354 -104.4231 140.5415 9.9258 -2.666 115.1565 -118.0273 117.2951 -124.8824 1.9339 -119.3452 -1.5227 125.2935 -178.9914 -59.9305 60.8342 65.3147 -175.6244 -54.8597 -58.3929 60.668 -178.5672 -55.2191 62.5481 -176.6791 58.8309 176.5981 -62.6292 -177.4659 -59.6987 61.0741 176.2416 52.9591 -61.5358 -69.3863 167.3311 52.8362 60.9981 -62.2845 -176.7794 51.3513 173.3385 -66.576 -63.2434 58.7438 178.8293 167.4621 -70.5506 49.5349 -65.6341 54.6083 174.0874 56.2822 176.5246 -63.9964 172.749 -67.0086 52.4705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 162 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 27 27 27 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= 4465 NPrTT= 21997 LenC2= 4368 LenP2D= 15420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.36D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00297 0.00321 0.00392 0.00442 0.00463 0.00554 0.02603 0.03538 0.04099 0.04409 0.04706 0.04767 0.04864 0.05447 0.05511 0.05524 0.05539 0.05551 0.05604 0.05669 0.05751 0.05879 0.06844 0.07719 0.08515 0.08767 0.09595 0.10688 0.11466 0.12408 0.12942 0.13813 0.15005 0.15771 0.15967 0.16000 0.16000 0.16000 0.16000 0.16024 0.16071 0.16140 0.16164 0.16473 0.17450 0.20795 0.22158 0.24850 0.25148 0.28232 0.28964 0.29359 0.30056 0.30343 0.31672 0.32733 0.32845 0.33137 0.33664 0.33784 0.33881 0.33985 0.34005 0.34043 0.34060 0.34145 0.34184 0.34256 0.34286 0.34369 0.34444 0.37754 0.40022 0.43876 RFO step: Lambda=-2.29949082D-07. 1 2 3 0.00214037 0.00000218 0.00000000 0.00000296 0.00000263 0.00000263 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.87043 2.77836 2.85266 2.79677 1.94691 2.98474 2.92381 2.92031 2.93023 2.89449 2.09731 2.08465 2.91507 2.09118 2.09119 2.08796 2.09144 2.09035 2.08598 2.08722 2.09228 2.08709 2.08528 2.08403 2.08929 2.08721 2.08906 1.83087 1.90281 1.92622 1.92413 1.80256 1.90695 1.94384 1.94077 1.94168 1.92488 1.82127 1.88382 1.85655 1.96136 1.95712 1.97239 1.85984 1.93288 1.86771 1.93168 1.96431 1.90622 1.98787 1.87888 1.89538 1.93306 1.90447 1.85949 1.93583 1.93286 1.93336 1.87785 1.88668 1.89550 1.93393 1.92736 1.93625 1.88012 1.89184 1.89275 1.91862 1.93865 1.92030 1.90523 1.88556 1.89450 1.95344 1.91803 1.93374 1.88856 1.87502 1.89323 -0.61370 1.47592 -2.68575 0.51774 -1.58425 2.62293 -0.15784 -2.22476 1.92765 1.95792 -0.10899 -2.23977 0.47372 -1.56281 2.47595 -1.64332 2.60333 0.35891 -0.22907 1.87369 -2.27106 1.81415 -2.36627 -0.22784 -2.31606 -0.21329 1.92514 -3.07300 -0.98925 1.11503 1.23170 -2.96774 -0.86345 -0.93086 1.15288 -3.02601 -0.92965 1.15213 -3.03196 1.07113 -3.13027 -1.03118 -3.05002 -0.96824 1.13085 -3.10652 1.02617 -0.98061 -1.10778 3.02491 1.01813 1.12862 -1.02187 -3.02866 0.92891 3.03944 -1.14556 -1.05166 1.05887 -3.12613 2.99292 -1.17974 0.91845 -1.16368 0.93514 3.02711 0.95702 3.05584 -1.13537 2.99862 -1.18574 0.90624 -0.00018 0.00000 -0.00011 0.00007 0.00000 0.00002 0.00008 0.00001 0.00004 0.00004 0.00000 -0.00003 0.00006 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00004 -0.00005 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00040 -0.00018 0.00018 0.00019 -0.00002 -0.00012 0.00000 0.00000 0.00015 0.00005 0.00008 0.00010 0.00000 0.00002 0.00002 0.00015 0.00009 0.00008 0.00006 0.00008 0.00013 0.00009 0.00001 0.00011 0.00011 0.00010 0.00009 -0.00029 -0.00012 -0.00001 0.00004 -0.00008 -0.00013 0.00005 -0.00010 0.00003 0.00020 0.00023 -0.00004 -0.00013 -0.00022 -0.00002 0.00019 -0.00011 0.00007 0.00006 0.00010 -0.00001 -0.00012 -0.00008 0.00021 -0.00026 0.00001 -0.00015 0.00029 0.00009 0.00002 -0.00022 -0.00010 0.00014 0.00008 -0.00031 0.00004 0.00007 0.00016 0.00009 -0.00004 -0.00003 0.00004 -0.00014 0.00001 0.00016 -0.00004 0.00009 -0.00024 -0.00014 0.00031 0.00000 -0.00002 -0.00046 -0.00062 -0.00050 0.00180 0.00170 0.00177 0.00222 0.00244 0.00224 0.00219 0.00241 0.00221 -0.00116 -0.00114 -0.00119 -0.00110 -0.00108 -0.00113 -0.00242 -0.00234 -0.00243 -0.00267 -0.00259 -0.00268 -0.00246 -0.00237 -0.00246 0.00012 0.00006 0.00003 0.00034 0.00029 0.00026 0.00023 0.00017 0.00014 -0.00045 -0.00042 -0.00040 -0.00049 -0.00047 -0.00045 -0.00045 -0.00043 -0.00041 0.00058 0.00046 0.00015 0.00071 0.00059 0.00028 0.00066 0.00054 0.00023 0.00033 0.00035 0.00023 0.00014 0.00015 0.00004 0.00030 0.00032 0.00020 -0.00048 -0.00019 -0.00045 -0.00026 0.00004 -0.00023 0.00001 0.00030 0.00004 -0.00057 0.00004 -0.00024 0.00020 0.00000 0.00001 0.00035 0.00000 0.00011 0.00014 -0.00002 -0.00016 0.00023 -0.00008 -0.00004 -0.00016 -0.00003 -0.00009 -0.00004 -0.00013 -0.00011 -0.00012 0.00001 -0.00014 -0.00015 -0.00015 -0.00004 -0.00019 -0.00001 -0.00006 0.00040 -0.00011 -0.00002 -0.00010 -0.00002 0.00007 0.00017 0.00002 0.00032 0.00033 -0.00021 -0.00011 -0.00027 -0.00013 0.00004 -0.00005 0.00006 0.00012 -0.00003 0.00002 -0.00016 -0.00012 0.00006 -0.00002 0.00024 0.00003 -0.00003 -0.00014 0.00005 0.00004 0.00006 0.00009 -0.00002 -0.00030 0.00017 -0.00003 0.00011 -0.00029 -0.00033 0.00021 0.00019 0.00016 0.00008 -0.00014 0.00000 0.00001 0.00004 -0.00002 0.00014 -0.00054 -0.00062 -0.00057 0.00109 0.00108 0.00113 0.00087 0.00097 0.00084 0.00133 0.00143 0.00130 -0.00019 -0.00048 0.00016 -0.00037 -0.00066 -0.00002 -0.00115 -0.00115 -0.00107 -0.00125 -0.00125 -0.00117 -0.00100 -0.00100 -0.00092 0.00027 0.00034 0.00030 0.00044 0.00050 0.00046 0.00024 0.00031 0.00027 0.00038 0.00064 0.00057 0.00022 0.00048 0.00041 0.00036 0.00062 0.00055 -0.00079 -0.00077 -0.00090 -0.00069 -0.00066 -0.00080 -0.00125 -0.00122 -0.00136 -0.00084 -0.00101 -0.00099 -0.00099 -0.00117 -0.00114 -0.00039 -0.00056 -0.00053 0.00014 0.00009 0.00027 -0.00001 -0.00006 0.00011 0.00031 0.00026 0.00043 -0.00097 -0.00015 -0.00006 0.00039 -0.00002 -0.00012 0.00035 0.00000 0.00026 0.00019 0.00006 -0.00006 0.00023 -0.00006 -0.00002 0.00000 0.00006 -0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00002 -0.00003 -0.00004 -0.00005 0.00005 -0.00050 -0.00014 -0.00006 0.00045 -0.00020 -0.00016 -0.00004 -0.00012 0.00010 0.00037 0.00025 0.00028 0.00019 -0.00043 -0.00012 -0.00008 -0.00025 0.00012 0.00001 0.00016 0.00012 -0.00016 -0.00006 0.00004 -0.00038 0.00008 -0.00017 0.00053 0.00012 -0.00001 -0.00036 -0.00005 0.00018 0.00014 -0.00023 0.00002 -0.00024 0.00033 0.00006 0.00007 -0.00031 -0.00029 0.00007 0.00019 0.00032 0.00004 -0.00005 -0.00024 -0.00013 0.00035 -0.00002 0.00012 -0.00100 -0.00124 -0.00107 0.00289 0.00278 0.00289 0.00310 0.00341 0.00308 0.00352 0.00383 0.00350 -0.00135 -0.00162 -0.00104 -0.00146 -0.00174 -0.00115 -0.00358 -0.00350 -0.00350 -0.00392 -0.00384 -0.00385 -0.00346 -0.00338 -0.00338 0.00039 0.00039 0.00033 0.00078 0.00079 0.00072 0.00047 0.00048 0.00041 -0.00007 0.00022 0.00017 -0.00028 0.00000 -0.00004 -0.00009 0.00019 0.00014 -0.00021 -0.00031 -0.00075 0.00002 -0.00007 -0.00052 -0.00059 -0.00068 -0.00113 -0.00051 -0.00066 -0.00075 -0.00086 -0.00101 -0.00110 -0.00008 -0.00024 -0.00033 -0.00034 -0.00010 -0.00019 -0.00027 -0.00002 -0.00011 0.00032 0.00056 0.00047 2.86947 2.77821 2.85260 2.79717 1.94689 2.98463 2.92416 2.92031 2.93049 2.89468 2.09737 2.08459 2.91529 2.09111 2.09118 2.08796 2.09149 2.09033 2.08601 2.08717 2.09230 2.08706 2.08530 2.08400 2.08925 2.08716 2.08910 1.83037 1.90268 1.92616 1.92457 1.80236 1.90679 1.94380 1.94065 1.94178 1.92525 1.82152 1.88411 1.85674 1.96093 1.95700 1.97231 1.85959 1.93300 1.86772 1.93184 1.96443 1.90606 1.98781 1.87893 1.89500 1.93314 1.90429 1.86002 1.93594 1.93285 1.93300 1.87780 1.88686 1.89564 1.93370 1.92738 1.93602 1.88045 1.89190 1.89282 1.91831 1.93836 1.92037 1.90542 1.88588 1.89454 1.95339 1.91779 1.93361 1.88891 1.87500 1.89335 -0.61470 1.47468 -2.68682 0.52063 -1.58147 2.62583 -0.15475 -2.22135 1.93073 1.96145 -0.10516 -2.23626 0.47237 -1.56443 2.47492 -1.64479 2.60159 0.35776 -0.23265 1.87019 -2.27456 1.81023 -2.37012 -0.23169 -2.31951 -0.21667 1.92176 -3.07261 -0.98886 1.11536 1.23248 -2.96695 -0.86273 -0.93039 1.15336 -3.02560 -0.92972 1.15235 -3.03179 1.07085 -3.13027 -1.03122 -3.05012 -0.96805 1.13099 -3.10674 1.02587 -0.98137 -1.10776 3.02484 1.01761 1.12803 -1.02255 -3.02979 0.92840 3.03878 -1.14631 -1.05251 1.05786 -3.12723 2.99284 -1.17997 0.91812 -1.16402 0.93504 3.02693 0.95675 3.05582 -1.13548 2.99894 -1.18518 0.90670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000025 0.008028 0.002140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.291272e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 3 4 11 5 7 8 6 9 12 13 10 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.519 1.4702 1.5096 1.48 1.0303 1.5795 1.5472 1.5454 1.5506 1.5317 1.1098 1.1032 1.5426 1.1066 1.1066 1.1049 1.1067 1.1062 1.1039 1.1045 1.1072 1.1044 1.1035 1.1028 1.1056 1.1045 1.1055 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 3 3 4 2 2 2 5 5 7 1 1 1 2 2 6 1 1 1 3 3 12 4 4 4 10 10 14 3 3 3 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 6 6 6 25 25 26 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 4 11 11 5 7 8 7 8 8 2 6 9 6 9 9 3 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 104.9011 109.0232 110.3643 110.2443 103.2793 109.2601 111.3741 111.198 111.2503 110.2875 104.3512 107.935 106.3723 112.3778 112.1348 113.0094 106.5609 110.7458 107.0117 110.6771 112.5468 109.2185 113.8967 107.6521 108.5972 110.7563 109.1178 106.5412 110.9146 110.7448 110.7736 107.5928 108.0988 108.604 110.8058 110.4297 110.9391 107.7228 108.3944 108.4464 109.9291 111.0766 110.025 109.1615 108.0348 108.5466 111.924 109.8948 110.7951 108.2063 107.431 108.4741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 4 4 4 11 11 11 3 3 3 11 11 11 2 2 2 7 7 7 8 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 6 6 6 4 4 4 14 14 14 15 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 4 4 4 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 6 9 3 12 13 5 7 8 5 7 8 1 6 9 1 6 9 1 12 13 1 12 13 1 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 14 15 10 14 15 10 14 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 -35.1625 84.5637 -153.8823 29.6645 -90.7706 150.283 -9.0438 -127.4694 110.4463 112.1807 -6.2449 -128.3292 27.1421 -89.5426 141.8617 -94.1556 149.1597 20.564 -13.1248 107.3545 -130.1222 103.9432 -135.5775 -13.0541 -132.7002 -12.2208 110.3025 -176.0699 -56.6801 63.8866 70.5713 -170.039 -49.4723 -53.3343 66.0554 -173.3779 -53.2653 66.0124 -173.7186 61.3711 -179.3513 -59.0822 -174.7535 -55.4759 64.7932 -177.9907 58.7953 -56.185 -63.4714 173.3147 58.3343 64.6651 -58.5489 -173.5292 53.2227 174.147 -65.6358 -60.2554 60.6689 -179.1139 171.4818 -67.5939 52.6233 -66.6742 53.5794 173.4408 54.8331 175.0867 -65.0518 171.8085 -67.9379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s3;s3;s4;s6;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353406 0.000000 2.413145 1.503566 0.000000 1.470188 1.489056 2.431867 0.000000 1.440587 2.420944 1.562676 2.384886 0.000000 2.412220 2.504368 3.294014 1.541241 3.193223 0.000000 3.488641 2.507761 1.534045 3.620191 2.553122 4.731854 0.000000 3.505728 2.464647 1.533098 3.380299 2.552459 3.621952 2.519553 0.000000 2.375734 2.522923 3.667091 1.525120 3.567948 2.573057 4.498255 4.800413 0.000000 3.795391 3.113312 4.235254 2.553490 4.535430 1.522989 5.561501 4.368680 3.099779 0.000000 2.953498 1.023092 2.112616 2.104641 3.086854 3.319514 2.494531 3.214092 2.540574 3.706760 0.000000 2.054701 3.163943 2.239762 2.995025 1.100455 3.303125 3.350867 2.584776 4.312901 4.708532 3.988659 0.000000 2.024131 3.190521 2.247791 3.184720 1.099986 4.183703 2.597837 3.358617 4.066531 5.532616 3.604615 1.801732 0.000000 2.575316 3.435371 4.093715 2.163874 3.593490 1.107560 5.516055 4.493696 2.829015 2.179254 4.195438 3.569602 4.471109 0.000000 2.652614 2.689750 3.021203 2.169656 2.948399 1.109306 4.549731 2.934949 3.509580 2.167554 3.667690 2.754996 4.026743 1.766850 0.000000 4.063498 3.464311 2.184245 4.461031 2.852580 5.459340 1.095859 2.766378 5.434034 6.401789 3.575394 3.419113 2.674016 6.176174 5.112337 0.000000 4.330848 2.779470 2.187663 4.140522 3.517159 5.179037 1.096884 2.788079 4.937481 5.742793 2.553186 4.263023 3.682388 6.087720 5.015130 1.760566 0.000000 3.433171 2.796787 2.195747 3.672512 2.783293 5.016521 1.095753 3.489068 4.213675 5.882328 2.506491 3.764856 2.523816 5.691887 5.041125 1.765286 1.770013 0.000000 3.459321 2.684754 2.184462 3.219282 2.799218 2.987003 3.483731 1.098361 4.716890 3.703268 3.612234 2.552504 3.791173 3.813428 2.101897 3.791544 3.787734 4.347191 0.000000 4.345166 2.738777 2.179912 3.928449 3.512947 4.161074 2.771559 1.097290 5.225387 4.565408 3.277234 3.669709 4.264234 5.155054 3.568346 3.108877 2.589312 3.791287 1.754886 0.000000 4.061875 3.434470 2.189951 4.252719 2.838977 4.488998 2.796758 1.092837 5.683003 5.359348 4.129525 2.629654 3.424457 5.236868 3.689510 2.595835 3.165282 3.803189 1.777996 1.772945 0.000000 2.560192 2.829763 3.753673 2.178598 3.606751 3.514146 4.238644 5.107114 1.096765 4.148595 2.563364 4.518735 3.816051 3.756781 4.323992 5.153058 4.723289 3.703412 5.235180 5.539322 5.898172 0.000000 3.355559 2.801941 4.189832 2.182866 4.416290 2.935769 4.955149 5.187013 1.094843 2.896850 2.623987 5.155064 4.984525 3.344625 3.923561 5.978055 5.172144 4.723152 5.085081 5.405244 6.170197 1.782477 0.000000 2.675417 3.465867 4.480672 2.169852 4.065702 2.758769 5.413228 5.545193 1.098058 3.336764 3.616121 4.651120 4.528949 2.571315 3.768541 6.272015 5.948074 5.108870 5.315897 6.075990 6.374010 1.756276 1.771591 0.000000 4.161338 3.614906 4.908271 2.875763 5.133336 2.183445 6.121048 5.274946 2.844981 1.095022 3.984276 5.435435 6.032155 2.520812 3.091447 7.040245 6.293644 6.272790 4.707101 5.454935 6.288149 3.913095 2.409139 2.919638 0.000000 4.131866 2.772902 3.954318 2.774497 4.629485 2.172132 5.139915 3.975733 3.396146 1.099118 3.252834 4.902572 5.623535 3.094928 2.560160 6.018943 5.126197 5.546179 3.456771 3.924050 5.031123 4.319383 3.018969 3.926574 1.771242 0.000000 4.582427 4.049464 5.000405 3.504234 5.239775 2.172343 6.399300 4.860048 4.126221 1.095516 4.722561 5.209533 6.284770 2.555814 2.468869 7.158749 6.573389 6.817519 4.014925 5.043515 5.773148 5.193100 3.945097 4.211489 1.767222 1.770304 0.000000 1.9834719 1.0049319 0.8848856 -9.88821 -9.87911 -9.87909 -9.87438 -9.86767 -0.94557 -0.80944 -0.73371 -0.68032 -0.64703 -0.62450 -0.60255 -0.56278 -0.51260 -0.49864 -0.44679 -0.42095 -0.41070 -0.39941 -0.38352 -0.37252 -0.36078 -0.35405 -0.34122 -0.33455 -0.32900 -0.32522 -0.31365 -0.30550 -0.30052 -0.28985 -0.27758 -0.25440 -0.18683 -0.17940 0.06384 0.07384 0.09004 0.09682 0.10421 0.11472 0.12346 0.12968 0.13472 0.14001 0.14789 0.15083 0.15689 0.16426 0.17262 0.17741 0.18206 0.19014 0.19561 0.19716 0.20636 0.21863 0.23020 0.23155 0.23564 0.24011 0.27182 0.27366 0.28891 0.29381 0.31815 0.32199 0.32750 0.33435 0.34360 0.34963 0.36891 0.38715 0.40247 0.41135 0.41539 0.42790 0.44044 0.45274 0.46236 0.48165 0.50597 0.54420 0.54848 0.57602 0.60640 0.61981 0.72149 0.79159 0.80590 0.87117 0.87792 0.91477 0.93745 0.94220 0.95486 0.97656 0.99276 1.03249 1.03774 1.07229 1.08855 1.09658 1.09908 1.10947 1.12265 1.13712 1.15347 1.16702 1.18174 1.20591 1.24133 1.26800 1.28745 1.32805 1.33362 1.41759 1.60273 1.79635 22.45380 22.52948 22.60980 22.61851 22.64203 22.65698 22.67655 22.70013 31.55274 41.59035 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 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2.492685 1.547212 3.583173 2.579890 4.695447 0.000000 3.655136 2.523360 1.545364 3.458945 2.579179 3.683351 2.537732 0.000000 2.442336 2.498950 3.705811 1.531700 3.653936 2.570456 4.495234 4.870097 0.000000 3.890777 3.104777 4.143297 2.592656 4.403254 1.542586 5.504377 4.283405 3.157735 0.000000 2.864142 1.030260 2.103004 2.075337 3.064941 3.355547 2.432795 3.261761 2.490938 3.797119 0.000000 2.132929 3.085509 2.228092 2.890211 1.109848 3.021288 3.421047 2.576351 4.303717 4.365951 3.914747 0.000000 2.080286 3.262589 2.246735 3.274929 1.103151 4.121094 2.611291 3.270696 4.338190 5.482500 3.673427 1.804088 0.000000 2.676250 3.442691 4.106824 2.160929 3.541424 1.106602 5.499055 4.626345 2.779005 2.194097 4.186422 3.405067 4.473156 0.000000 2.669159 2.748066 2.984371 2.173348 2.730737 1.106612 4.522591 3.044136 3.505339 2.173090 3.738520 2.337293 3.801254 1.773823 0.000000 4.039605 3.461549 2.198905 4.459161 2.921740 5.434057 1.104901 2.741787 5.481776 6.325204 3.525576 3.572104 2.669287 6.198496 5.076385 0.000000 4.231001 2.724227 2.198136 4.064977 3.541725 5.147524 1.106742 2.842603 4.837216 5.676851 2.438293 4.324717 3.703964 6.059259 5.047634 1.784627 0.000000 3.217612 2.782870 2.198067 3.592186 2.749952 4.933068 1.106164 3.503776 4.202166 5.846178 2.457504 3.778320 2.543327 5.594863 4.940750 1.789908 1.797109 0.000000 3.698853 2.737509 2.195106 3.329079 2.841800 3.078282 3.503361 1.103855 4.799057 3.573639 3.662800 2.511558 3.737309 4.003667 2.278935 3.789520 3.819415 4.361070 0.000000 4.492182 2.831974 2.190816 4.044120 3.542906 4.316679 2.750028 1.104507 5.304096 4.589198 3.360422 3.666110 4.183079 5.354171 3.811915 3.004478 2.605464 3.799542 1.783457 0.000000 4.160923 3.484440 2.199307 4.300957 2.826613 4.503627 2.834641 1.107185 5.745419 5.247178 4.167359 2.636302 3.230936 5.331492 3.717947 2.588445 3.284680 3.808966 1.793233 1.794348 0.000000 2.616960 2.761378 3.796448 2.172354 3.767266 3.516778 4.212003 5.164929 1.104439 4.189895 2.398222 4.623596 4.207263 3.741671 4.320664 5.202516 4.553303 3.676902 5.316060 5.562043 5.965515 0.000000 3.423986 2.781674 4.212774 2.186188 4.476722 2.898497 4.980326 5.202915 1.103480 2.907719 2.659219 5.076393 5.243489 3.243529 3.904106 6.031591 5.096495 4.794288 5.075731 5.443217 6.189712 1.799306 0.000000 2.723152 3.446680 4.509215 2.172367 4.121258 2.764530 5.388674 5.630763 1.102822 3.442448 3.561999 4.626772 4.760140 2.516807 3.749751 6.304386 5.842233 5.043192 5.433330 6.181002 6.439915 1.786105 1.791102 0.000000 4.297803 3.593968 4.848504 2.930002 5.078998 2.208055 6.082793 5.205198 2.921623 1.105604 4.055298 5.184874 6.103517 2.532040 3.104897 6.998942 6.203960 6.271961 4.599418 5.454437 6.205567 3.977379 2.411375 3.073831 0.000000 4.181622 2.739926 3.795862 2.797359 4.447112 2.181533 5.041327 3.774639 3.463487 1.104505 3.370220 4.503162 5.517631 3.103207 2.560957 5.873912 5.028518 5.508511 3.173898 3.840902 4.817760 4.347487 3.076865 4.036979 1.790352 0.000000 4.671753 4.061325 4.903050 3.543860 5.066858 2.193743 6.343654 4.772173 4.182400 1.105480 4.832831 4.803475 6.160077 2.579280 2.471223 7.069981 6.537017 6.771814 3.875792 5.093239 5.641234 5.240197 3.957464 4.310284 1.782329 1.793274 0.000000 1.9033411 1.0195949 0.8843085 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= 133 133 133 133 133 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4465 NPrTT= 21997 LenC2= 4368 LenP2D= 15419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.60D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.122105882823 -444.214945367511 -0.092839484688 -444.407421198250 -0.192475830739 -444.408714200389 -0.001293002138 -444.411892754854 -0.003178554466 -444.411956267490 -0.000063512635 -444.411961456783 -0.000005189293 -444.412109121974 -0.000147665191 -444.412109361217 -0.000000239243 -444.412109353327 0.000000007889 -444.412109392741 -0.000000039414 -444.412109393367 -0.000000000626 -444.412109393427 -0.000000000060 -444.412109393426 0.000000000001 -444.412109393426 0.000000000000 -444.412109393 15 4.424893388791e+02 -2.250974921904e+03 7.559789136316e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 402653184 MDV= 361668570 LenX= 361668570 LenY= 361650173 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.58187965e-01 1.73219090e-01 -3.86391328e-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 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 1 1 0.007567794 -0.022218405 0.001658064 0.002913086 -0.004565727 0.000501436 0.000993863 0.005544924 0.000693001 -0.001575657 0.004172970 0.000103191 -0.000115377 -0.003162267 0.003677118 0.001228194 -0.000284852 0.004396605 -0.001093562 0.001619445 -0.002950187 0.000462062 0.005693172 0.001279453 0.005720279 0.001492449 -0.003851662 0.002098467 0.006298572 -0.001340146 -0.000655350 -0.003466100 -0.004226101 -0.007112101 0.005377933 0.004308034 -0.007801406 0.001586075 0.000814279 0.000051980 -0.000844127 -0.001692831 0.000105877 -0.001040043 -0.002309611 -0.004266221 -0.000085463 0.004384678 0.000273597 0.005356289 -0.003937689 0.002382140 -0.006558008 -0.002221829 0.002183823 -0.000904424 0.002672907 -0.001264125 0.002505507 -0.004520924 -0.007434463 -0.001012813 0.005921571 -0.005734039 -0.000650743 -0.001406880 0.003023761 0.003810386 -0.004469250 0.002627670 -0.000348774 0.003564475 0.004886300 -0.003596021 -0.003248066 -0.003405851 0.001742672 -0.001961820 0.003939257 0.003537372 0.004162183 0.022218405 0.004306570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.418659655934 -444.418676436354 -0.000016780421 -444.418675620646 0.000000815708 -444.418676753343 -0.000001132697 -444.418676764568 -0.000000011225 -444.418676767283 -0.000000002715 -444.418676767374 -0.000000000090 -444.418676767390 -0.000000000017 -444.418676767 8 4.420974410004e+02 -2.243825773516e+03 7.526375744396e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 402653184 MDV= 361668570 LenX= 361668570 LenY= 361650173 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.746565 -13.980357 -9.970929 -9.941346 -9.930747 -9.890279 -9.885132 -9.883980 -9.880507 -9.873823 -0.930769 -0.808627 -0.729069 -0.679072 -0.644635 -0.621842 -0.596697 -0.565989 -0.506487 -0.497209 -0.440730 -0.418623 -0.411398 -0.396522 -0.379048 -0.369911 -0.359338 -0.355882 -0.338911 -0.336266 -0.327719 -0.323445 -0.314672 -0.305949 -0.298705 -0.289936 -0.280790 -0.257188 -0.195174 -0.182405 0.060477 0.067720 0.085566 0.090903 0.099681 0.110790 0.120891 0.124945 0.130086 0.134697 0.142705 0.145461 0.155728 0.161821 0.167007 0.173378 0.181246 0.182807 0.187176 0.195999 0.202381 0.215393 0.223591 0.227087 0.230509 0.238544 0.261517 0.275079 0.284825 0.289180 0.314506 0.319710 0.324431 0.325188 0.344972 0.345426 0.368403 0.374989 0.390679 0.399789 0.408350 0.419326 0.434333 0.448817 0.459122 0.480681 0.499435 0.539692 0.549277 0.571077 0.606025 0.621524 0.718250 0.789977 0.799018 0.861904 0.875690 0.912359 0.931504 0.937367 0.949853 0.968932 0.985108 1.026755 1.032483 1.065290 1.077771 1.083334 1.105595 1.109405 1.116899 1.126783 1.151376 1.166923 1.176067 1.198701 1.208441 1.267109 1.298069 1.313870 1.322756 1.400323 1.621185 1.768835 22.453769 22.523674 22.606912 22.615654 22.634204 22.651360 22.667285 22.688063 31.555290 41.573608 29.117506 22.047258 15.961625 15.961196 15.957864 15.956037 15.957135 15.955088 15.956023 15.957544 2.216292 2.038353 1.431760 1.442569 1.426961 1.339166 1.553183 1.448170 1.455351 1.486625 1.257193 1.104341 1.173459 1.076080 1.043831 1.082572 1.108877 1.248858 1.115961 1.061052 1.323559 1.280046 1.396033 1.360336 1.230812 1.279223 1.243298 1.923838 2.194145 1.879497 1.294081 1.544343 1.696666 1.260124 1.095945 1.123660 1.228539 1.157980 1.235689 1.153140 1.388391 1.155116 1.125352 1.028336 1.153114 1.192463 1.088238 1.341701 1.207954 1.149307 1.244221 1.261287 1.303865 1.588420 1.186826 1.418829 1.525812 1.631909 1.265483 1.313989 1.511164 1.783504 1.847937 1.475796 1.620225 1.391812 2.059636 1.933594 1.988635 2.448673 2.428578 3.003824 2.009561 1.923813 2.304506 2.011765 1.936997 1.950163 1.920316 1.880550 1.971227 1.903056 2.257000 2.370868 2.622639 2.993263 2.675397 2.991589 2.952786 3.019828 2.939085 3.060573 2.934602 2.679003 2.784968 2.653410 2.711132 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13247 0.85926 0.94933 0.93043 1.03518 1.11478 1.23685 0.25047 0.36311 0.39459 1.15943 0.83081 0.83501 0.81545 0.92589 1.17613 0.92705 0.14149 0.42119 0.13571 1.17448 0.81401 0.73967 0.45819 0.80812 0.87775 0.83446 -0.00986 0.02677 -0.00054 1.17463 0.81387 0.75706 0.45409 0.82913 0.77720 0.84242 -0.03218 0.05684 0.03771 1.17444 0.81407 0.74290 0.64456 0.80074 0.86919 0.90924 0.12958 0.16025 0.15393 1.17430 0.81420 0.72794 0.60096 0.88896 0.88985 0.88110 0.11623 0.11725 0.14470 1.17426 0.81425 0.72539 0.70939 0.88891 0.91992 0.89836 0.18814 0.23125 0.22283 1.17428 0.81424 0.72770 0.69078 0.91885 0.87536 0.90809 0.22557 0.15732 0.21691 1.17421 0.81426 0.72540 0.70686 0.91722 0.91116 0.89866 0.21024 0.20527 0.20742 1.17424 0.81439 0.72367 0.68883 0.90548 0.89006 0.91061 0.20532 0.18482 0.21081 0.50598 0.21797 0.51673 0.28650 0.51663 0.26525 0.51279 0.27287 0.51706 0.28170 0.51046 0.26695 0.50969 0.27032 0.50984 0.25831 0.51186 0.26270 0.51035 0.26842 0.51014 0.28906 0.50862 0.26424 0.50881 0.26505 0.50897 0.25591 0.51263 0.27489 0.50725 0.24738 0.51082 0.28030 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 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 H H -0.266459 -0.368166 0.276952 0.289224 -0.398898 -0.355488 -0.772704 -0.709095 -0.770693 -0.708231 0.276050 0.196772 0.218125 0.214347 0.201247 0.222588 0.219989 0.231849 0.225437 0.221227 0.200796 0.227136 0.226144 0.235116 0.212484 0.245373 0.208875 0.00000 -3.73539706e-01 2.79138482e-01 -2.64900700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9494 0.7095 -0.6733 1.3632 -59.0963 -69.3795 -61.0842 -0.3139 -0.4656 2.8265 4.0903 -6.1929 2.1025 -0.3139 -0.4656 2.8265 -4.2060 11.8636 14.8502 -1.7884 -3.4625 7.8528 -2.0657 0.9942 3.9515 3.1451 -1229.0533 -555.8800 -366.1259 13.5597 -7.2154 20.6530 -36.3030 4.2667 -39.4613 -289.6754 -266.4992 -152.2460 -17.0638 5.0622 8.5778 0 -444.4186768 9.174E-9 5.654E-5 3.0410734,-4.6042343,1.5631609,-0.233346,-0.3461447,2.1014073 C01 [X(C8H17N1O1)] -0.3735397 0.2791385 -0.2649007 @ 0.000101389 0.000082259 -0.000134733 -0.000062858 0.000036945 -0.000013128 0.000115281 0.000010771 0.000000683 -0.000209841 -0.000185107 0.000195196 0.000000522 -0.000001470 0.000006597 0.000038955 -0.000035902 0.000086095 -0.000102332 -0.000029084 -0.000072024 0.000011604 0.000087654 -0.000006157 0.000080387 -0.000074764 -0.000066060 0.000035034 0.000087304 -0.000064647 -0.000026304 0.000040225 -0.000003004 0.000005135 -0.000025337 0.000001766 0.000035180 0.000001032 -0.000003948 -0.000007144 -0.000009819 -0.000037017 -0.000010778 -0.000009294 -0.000026857 0.000028175 0.000003127 -0.000012206 0.000004154 0.000017944 0.000006769 0.000015254 0.000021069 0.000006739 -0.000014480 -0.000024091 0.000020897 -0.000002894 -0.000032502 0.000027841 0.000013738 -0.000041080 0.000003082 -0.000014190 0.000037745 0.000013722 -0.000012958 0.000047592 0.000010568 -0.000006721 0.000032870 -0.000031933 -0.000018214 0.000003350 0.000034536 0.000002050 -0.000021140 0.000037387 0.000001855 -0.000020298 0.000019837 126.0917 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s3;s3;s4;s6;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000276937 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s3;s3;s4;s6;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26201.inp" -scrdir="/scratch/" chk=000276937-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276937 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000527 0.000107 0.077227 0.028141 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.792376e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 604.6720771487 134 308 134 40 40 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 27 27 27 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 0 126.0917 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s3;s3;s4;s6;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368979 0.000000 2.445427 1.509562 0.000000 1.518968 1.479989 2.434252 0.000000 1.470245 2.422559 1.579457 2.370116 0.000000 2.482387 2.518361 3.259696 1.550610 3.071862 0.000000 3.404387 2.492685 1.547212 3.583173 2.579890 4.695447 0.000000 3.655136 2.523361 1.545364 3.458945 2.579179 3.683351 2.537732 0.000000 2.442335 2.498950 3.705811 1.531700 3.653936 2.570456 4.495235 4.870097 0.000000 3.890777 3.104777 4.143297 2.592656 4.403253 1.542586 5.504377 4.283404 3.157735 0.000000 2.864142 1.030260 2.103004 2.075337 3.064940 3.355546 2.432795 3.261761 2.490938 3.797118 0.000000 2.132929 3.085509 2.228091 2.890211 1.109848 3.021288 3.421046 2.576351 4.303717 4.365951 3.914746 0.000000 2.080286 3.262590 2.246735 3.274929 1.103151 4.121094 2.611291 3.270696 4.338190 5.482499 3.673427 1.804087 0.000000 2.676250 3.442691 4.106825 2.160929 3.541424 1.106603 5.499056 4.626345 2.779005 2.194097 4.186422 3.405067 4.473156 0.000000 2.669159 2.748067 2.984371 2.173349 2.730738 1.106612 4.522591 3.044136 3.505339 2.173089 3.738520 2.337293 3.801254 1.773823 0.000000 4.039605 3.461549 2.198905 4.459160 2.921740 5.434057 1.104900 2.741787 5.481776 6.325203 3.525575 3.572103 2.669287 6.198496 5.076385 0.000000 4.231001 2.724227 2.198136 4.064977 3.541725 5.147524 1.106742 2.842603 4.837216 5.676851 2.438293 4.324716 3.703964 6.059260 5.047634 1.784626 0.000000 3.217612 2.782870 2.198067 3.592186 2.749952 4.933068 1.106163 3.503776 4.202166 5.846178 2.457504 3.778320 2.543328 5.594863 4.940750 1.789908 1.797109 0.000000 3.698854 2.737509 2.195106 3.329079 2.841800 3.078282 3.503360 1.103855 4.799057 3.573639 3.662799 2.511558 3.737309 4.003667 2.278935 3.789520 3.819415 4.361070 0.000000 4.492183 2.831974 2.190816 4.044120 3.542905 4.316679 2.750028 1.104507 5.304096 4.589198 3.360422 3.666110 4.183079 5.354172 3.811915 3.004477 2.605464 3.799542 1.783457 0.000000 4.160924 3.484441 2.199307 4.300957 2.826612 4.503627 2.834641 1.107185 5.745419 5.247178 4.167358 2.636302 3.230935 5.331492 3.717947 2.588445 3.284680 3.808965 1.793233 1.794349 0.000000 2.616960 2.761378 3.796448 2.172354 3.767266 3.516778 4.212004 5.164930 1.104439 4.189895 2.398222 4.623596 4.207264 3.741671 4.320664 5.202516 4.553303 3.676903 5.316060 5.562043 5.965515 0.000000 3.423986 2.781674 4.212774 2.186188 4.476722 2.898498 4.980327 5.202915 1.103480 2.907719 2.659220 5.076393 5.243490 3.243529 3.904106 6.031591 5.096496 4.794288 5.075731 5.443218 6.189712 1.799306 0.000000 2.723151 3.446680 4.509215 2.172367 4.121258 2.764530 5.388675 5.630763 1.102822 3.442448 3.561999 4.626772 4.760140 2.516807 3.749751 6.304386 5.842233 5.043192 5.433330 6.181002 6.439914 1.786105 1.791102 0.000000 4.297803 3.593969 4.848504 2.930002 5.078999 2.208056 6.082794 5.205198 2.921623 1.105604 4.055299 5.184874 6.103517 2.532040 3.104897 6.998942 6.203960 6.271961 4.599418 5.454438 6.205568 3.977379 2.411376 3.073832 0.000000 4.181623 2.739926 3.795862 2.797359 4.447112 2.181534 5.041328 3.774639 3.463487 1.104505 3.370220 4.503162 5.517632 3.103208 2.560958 5.873912 5.028518 5.508511 3.173899 3.840903 4.817761 4.347487 3.076866 4.036979 1.790352 0.000000 4.671753 4.061325 4.903050 3.543860 5.066858 2.193744 6.343654 4.772173 4.182400 1.105480 4.832831 4.803476 6.160077 2.579281 2.471223 7.069981 6.537017 6.771814 3.875791 5.093239 5.641234 5.240197 3.957464 4.310284 1.782329 1.793274 0.000000 C8H17NO 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 0 126.0917 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)/rA:27ONCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s3;s3;s4;s6;s2;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9033411 1.0195950 0.8843085 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= 4465 NPrTT= 21997 LenC2= 4368 LenP2D= 15419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.60D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.142928404214 -444.230140856822 -0.087212452608 -444.413636078496 -0.183495221673 -444.414685596086 -0.001049517591 -444.418498325926 -0.003812729840 -444.418629540935 -0.000131215009 -444.418634449447 -0.000004908512 -444.418649765821 -0.000015316374 -444.418650015812 -0.000000249991 -444.418650006596 0.000000009216 -444.418650055080 -0.000000048485 -444.418650057921 -0.000000002841 -444.418650058118 -0.000000000196 -444.418650058104 0.000000000014 -444.418650058118 -0.000000000015 -444.418650058 15 4.420975155547e+02 -2.243825975303e+03 7.526377325411e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214963. IVT= 74308 IEndB= 74308 NGot= 402653184 MDV= 361668342 LenX= 361668342 LenY= 361649945 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= 9045 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42148495. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.48D-15 1.19D-09 XBig12= 8.50D+01 1.81D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.48D-15 1.19D-09 XBig12= 1.04D+01 4.15D-01. 81 vectors produced by pass 2 Test12= 4.48D-15 1.19D-09 XBig12= 2.01D-02 1.08D-02. 81 vectors produced by pass 3 Test12= 4.48D-15 1.19D-09 XBig12= 6.33D-06 2.01D-04. 33 vectors produced by pass 4 Test12= 4.48D-15 1.19D-09 XBig12= 2.03D-10 1.29D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.19D-09 XBig12= 5.39D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 360 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.564 -1.176 90.620 -1.860 2.052 85.821 155.659 -4.242 141.728 -3.804 -0.321 145.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT912.200S 2018-03-21T02:37:34.000+01:00 -18.74654 -13.98035 -9.97093 -9.94134 -9.93075 -9.89027 -9.88515 -9.88398 -9.88050 -9.87383 -0.93076 -0.80862 -0.72907 -0.67907 -0.64464 -0.62184 -0.59670 -0.56599 -0.50649 -0.49721 -0.44073 -0.41862 -0.41140 -0.39652 -0.37905 -0.36991 -0.35934 -0.35588 -0.33891 -0.33627 -0.32771 -0.32344 -0.31467 -0.30595 -0.29870 -0.28994 -0.28079 -0.25718 -0.19516 -0.18239 0.06048 0.06773 0.08556 0.09090 0.09968 0.11080 0.12090 0.12494 0.13009 0.13470 0.14271 0.14545 0.15573 0.16182 0.16701 0.17338 0.18125 0.18281 0.18718 0.19601 0.20239 0.21539 0.22359 0.22708 0.23051 0.23854 0.26152 0.27508 0.28483 0.28918 0.31451 0.31971 0.32443 0.32519 0.34497 0.34543 0.36841 0.37498 0.39068 0.39979 0.40835 0.41933 0.43435 0.44883 0.45911 0.48067 0.49944 0.53972 0.54928 0.57109 0.60603 0.62151 0.71824 0.78995 0.79903 0.86190 0.87571 0.91237 0.93151 0.93738 0.94986 0.96893 0.98510 1.02675 1.03248 1.06530 1.07776 1.08334 1.10560 1.10940 1.11690 1.12677 1.15138 1.16692 1.17608 1.19871 1.20844 1.26712 1.29807 1.31389 1.32276 1.40031 1.62121 1.76883 22.45377 22.52368 22.60691 22.61565 22.63420 22.65137 22.66728 22.68806 31.55530 41.57363 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 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 H H -0.266494 -0.368111 0.277213 0.289080 -0.398964 -0.355582 -0.772754 -0.709239 -0.770507 -0.708152 0.276026 0.196776 0.218140 0.214366 0.201297 0.222594 0.219983 0.231848 0.225447 0.221236 0.200812 0.227100 0.226098 0.235068 0.212474 0.245371 0.208874 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.266494 -0.092085 0.277213 0.289080 0.015953 0.060081 -0.098329 -0.061743 -0.082241 -0.041434 0.00000 -3.86754957e-01 1.39547815e-01 -3.43947857e-01 1.08563505e+02 -1.17608127e+00 9.06203806e+01 -1.85977584e+00 2.05225277e+00 8.58207979e+01 -31.6678 -0.0011 -0.0010 -0.0002 10.6802 16.5092 61.2428 100.5881 130.8815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.3710 100.4786 130.8187 153.0697 201.9864 223.2947 239.3314 265.6614 281.6842 308.0873 323.7703 356.5988 396.9252 411.7539 449.7717 485.3269 570.8642 626.4253 683.0898 715.4476 790.4465 800.5770 810.9604 893.8357 916.6403 933.9506 947.9980 970.5233 987.7585 1006.3237 1017.2649 1031.1429 1059.5761 1107.9764 1154.4151 1165.2500 1200.7757 1217.9329 1222.3326 1272.0686 1297.7492 1328.1566 1332.1354 1375.6034 1381.7210 1385.3586 1391.7495 1439.4297 1457.3108 1459.3582 1463.1502 1467.0351 1474.8974 1476.5285 1477.5029 1481.9109 1486.0457 1492.3900 2958.7585 2971.0687 2978.3303 2980.0471 2993.5079 2996.0922 3044.4878 3060.2516 3068.9469 3071.8617 3072.9690 3079.0563 3086.8737 3091.0481 3092.9799 3103.6322 3420.7630 2.8693 2.0583 2.4361 1.0603 1.7986 1.0798 1.5552 1.6181 1.4006 2.0966 2.1669 2.3069 2.9593 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