Gaussian 09 GINC-KIMIK2032 CBGUSER 000085725 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:10,6,14,7,8,9,11,12,4,3,5,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s1;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31435.inp" -scrdir="/scratch/" chk=000085725.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085725 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 14 13 14 3 7 18 4 6 15 5 16 17 8 9 19 20 21 10 22 23 11 24 12 25 26 27 28 13 29 13 30 31 32 33 1.361 1.4268 1.466 1.4535 1.0197 1.5396 1.5287 1.0984 1.5099 1.0994 1.0986 1.3854 1.3855 1.0938 1.0962 1.0945 1.5192 1.0935 1.0964 1.3949 1.0863 1.395 1.0859 1.0952 1.0953 1.0949 1.3949 1.0847 1.395 1.0866 1.0953 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 13 3 3 7 2 2 2 4 4 6 3 3 3 5 5 16 4 4 8 3 3 3 19 19 20 2 2 2 10 10 22 5 5 11 5 5 12 7 7 7 26 26 27 8 8 13 9 9 13 1 1 11 1 1 1 31 31 32 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 7 18 18 4 6 15 6 15 15 5 16 17 16 17 17 8 9 9 19 20 21 20 21 21 10 22 23 22 23 23 11 24 24 12 25 25 26 27 28 27 28 28 13 29 29 13 30 30 11 12 12 31 32 33 32 33 33 117.0706 110.6141 109.7193 109.6115 109.4686 108.3469 108.9833 112.5538 108.6153 108.8155 113.6053 110.0642 110.5737 107.3588 109.9473 104.8813 119.3246 119.3223 121.3531 111.0895 111.921 112.6654 107.0565 104.8692 108.8541 111.1805 112.3852 110.8011 105.2178 108.824 108.2087 119.3244 121.1695 119.5058 119.3313 121.3937 119.2711 111.1668 111.1977 110.2958 108.2227 107.8721 107.9586 120.0034 116.1459 123.8506 119.9889 119.6792 120.3316 119.982 120.0191 119.9989 111.5592 107.1659 111.5633 106.9637 112.2771 106.955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 14 14 13 13 13 7 7 7 18 18 18 3 3 3 18 18 18 2 2 2 6 6 6 15 15 15 2 2 2 4 4 4 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 8 8 2 2 2 22 22 22 23 23 23 5 5 24 24 5 5 25 25 8 8 29 29 9 9 30 30 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 14 14 14 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 11 12 31 32 33 4 6 15 4 6 15 10 22 23 10 22 23 5 16 17 5 16 17 5 16 17 19 20 21 19 20 21 19 20 21 8 9 8 9 8 9 11 24 11 24 12 25 12 25 26 27 28 26 27 28 26 27 28 13 29 13 29 13 30 13 30 1 12 1 12 1 11 1 11 0.0027 179.9795 -63.2253 -179.9939 63.2458 -177.3726 59.5462 -58.7102 -56.3239 -179.4051 62.3386 179.908 -62.444 58.7523 58.7953 176.4434 -62.3604 158.3063 37.8921 -77.5202 -81.1417 158.4441 43.0318 39.4158 -80.9984 163.5893 169.4478 49.8395 -73.2229 48.2532 -71.3552 165.5825 -72.1892 168.2025 45.1401 -90.0092 89.9913 31.9199 -148.0796 145.4789 -34.5207 -179.9854 0.1804 0.0141 -179.8201 179.9938 0.722 -0.0057 -179.2775 -60.7448 59.9085 179.646 177.3396 -62.0071 57.7304 61.5628 -177.7839 -58.0464 -0.0183 -179.9613 179.8187 -0.1244 0.0015 -179.8403 179.2889 -0.553 179.9911 0.0143 -0.0704 179.9527 -179.9827 -0.0059 -0.1419 179.835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 6705 LenP2D= 22124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.25D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00301 0.00435 0.00512 0.00762 0.00924 0.01336 0.01594 0.02150 0.02156 0.02158 0.02166 0.02183 0.02206 0.02211 0.02222 0.02249 0.02365 0.04059 0.04212 0.04475 0.05117 0.05379 0.05529 0.05603 0.05632 0.05679 0.05682 0.05801 0.08792 0.09293 0.10060 0.10695 0.11960 0.12815 0.12956 0.15086 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16022 0.16041 0.16135 0.16336 0.16799 0.18834 0.21590 0.22003 0.22523 0.22672 0.24252 0.24404 0.24994 0.25260 0.28329 0.29218 0.30627 0.31266 0.31802 0.33743 0.33816 0.33893 0.34057 0.34125 0.34204 0.34212 0.34213 0.34252 0.34271 0.34294 0.34414 0.34458 0.34660 0.35216 0.35228 0.35300 0.35741 0.37073 0.38644 0.40563 0.42407 0.43685 0.44422 0.46292 0.47009 0.47850 0.49198 0.54066 RFO step: Lambda=-6.71886230D-07. 1 2 3 0.00285135 0.00000308 0.00000000 0.00000175 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 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.65813 2.76663 2.80865 2.79826 1.94958 2.94610 2.91373 2.12055 2.87175 2.09907 2.09052 2.67607 2.68575 2.08605 2.08911 2.08732 2.90793 2.09011 2.11752 2.67237 2.07403 2.65973 2.07227 2.09296 2.08680 2.08776 2.67731 2.06801 2.67735 2.06811 2.09331 2.07882 2.09327 2.04894 2.03096 1.92797 1.92331 1.87890 1.93376 1.94296 1.94893 1.87678 1.88238 1.99003 1.87974 1.88015 1.91160 1.93345 1.86392 2.11228 2.11715 2.05366 1.92758 1.91628 1.94782 1.90224 1.88002 1.88873 1.92928 1.89815 1.95979 1.90334 1.91063 1.86069 2.12631 2.08233 2.07451 2.12083 2.08162 2.08073 1.94134 1.92507 1.93509 1.88556 1.87920 1.89590 2.08211 2.08643 2.11463 2.09081 2.12169 2.07068 2.17679 2.01374 2.09264 1.94407 1.83539 1.94439 1.91339 1.91152 1.91366 0.00334 3.14025 -1.07599 3.13587 1.06406 -2.98385 1.16369 -0.93103 -0.77422 -2.90986 1.27860 3.02350 -1.17061 0.88432 0.81155 2.90062 -1.32763 3.02360 0.89850 -1.10621 -1.13334 3.02474 1.02004 0.92837 -1.19673 3.08175 3.06267 0.96452 -1.12970 0.96839 -1.12976 3.05920 -1.08997 3.09507 1.00084 -1.34186 1.78471 0.76556 -2.39106 2.81713 -0.33949 3.12453 -0.02597 -0.00256 3.13012 -3.12405 0.02024 0.00300 -3.13589 -1.07934 1.01254 3.11331 3.11790 -1.07340 1.02736 1.08830 -3.10300 -1.00223 -0.00019 3.13568 -3.13291 0.00296 -0.00068 -3.13853 3.13822 0.00037 3.13931 0.00260 0.00354 -3.13318 -3.13933 -0.00217 -0.00137 3.13578 -0.00019 -0.00024 0.00007 -0.00011 0.00000 -0.00016 0.00014 0.00000 0.00015 -0.00002 0.00002 0.00010 0.00004 0.00000 0.00002 0.00001 0.00004 0.00004 0.00008 -0.00007 0.00002 0.00000 0.00005 -0.00001 0.00001 0.00003 0.00004 0.00003 0.00002 0.00000 0.00007 -0.00002 0.00008 -0.00012 0.00004 -0.00004 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00011 -0.00010 -0.00002 -0.00007 0.00002 0.00005 -0.00001 0.00002 0.00004 -0.00005 0.00001 0.00004 -0.00003 -0.00001 0.00007 -0.00003 -0.00004 0.00005 0.00002 -0.00007 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00008 -0.00007 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00002 0.00003 0.00002 -0.00009 0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00014 0.00006 -0.00008 0.00001 -0.00014 0.00002 0.00007 0.00019 0.00003 0.00005 0.00009 0.00001 0.00012 0.00001 0.00006 0.00007 0.00007 0.00009 0.00008 0.00000 0.00010 0.00001 0.00003 0.00005 0.00006 0.00008 0.00006 0.00000 0.00003 0.00002 0.00008 0.00003 0.00017 -0.00001 0.00009 0.00016 0.00025 -0.00001 0.00002 -0.00028 0.00015 -0.00014 -0.00020 0.00034 0.00025 0.00008 -0.00033 -0.00011 0.00000 0.00000 0.00000 0.00001 0.00005 0.00006 -0.00009 -0.00001 -0.00002 0.00008 0.00006 0.00008 -0.00011 -0.00008 -0.00004 -0.00004 0.00009 -0.00005 0.00001 0.00008 -0.00008 0.00013 0.00005 -0.00014 0.00001 0.00002 -0.00006 0.00004 -0.00007 0.00002 0.00003 -0.00008 0.00006 0.00001 0.00003 -0.00004 0.00003 0.00009 0.00006 -0.00008 -0.00001 -0.00011 -0.00008 -0.00004 0.00010 0.00013 0.00016 0.00035 0.00053 0.00070 0.00066 0.00084 0.00101 -0.00037 -0.00042 -0.00038 -0.00064 -0.00069 -0.00065 -0.00079 -0.00101 -0.00117 -0.00081 -0.00102 -0.00118 -0.00104 -0.00125 -0.00142 0.00005 0.00012 0.00008 -0.00008 -0.00001 -0.00005 -0.00002 0.00005 0.00001 0.00014 0.00024 0.00050 0.00060 0.00021 0.00031 0.00022 0.00029 0.00012 0.00019 -0.00019 -0.00016 -0.00009 -0.00006 -0.00010 0.00002 -0.00011 -0.00015 -0.00003 -0.00016 0.00001 0.00013 -0.00001 -0.00002 0.00001 -0.00009 -0.00006 -0.00003 -0.00001 -0.00006 -0.00004 -0.00007 -0.00011 -0.00009 -0.00013 0.00010 0.00013 0.00008 0.00011 -0.00032 -0.00051 0.00002 -0.00037 -0.00007 -0.00059 0.00048 -0.00003 0.00041 -0.00007 0.00002 0.00012 0.00002 -0.00006 0.00004 -0.00003 0.00007 0.00010 0.00018 -0.00021 0.00005 -0.00005 0.00011 -0.00005 -0.00001 0.00003 0.00003 0.00004 0.00001 -0.00002 0.00017 -0.00011 0.00018 -0.00054 0.00036 0.00018 0.00060 0.00016 0.00008 -0.00008 0.00002 -0.00020 0.00001 0.00003 -0.00007 0.00052 -0.00053 0.00004 0.00004 -0.00004 0.00038 -0.00034 -0.00004 -0.00040 0.00003 0.00043 -0.00005 0.00004 0.00030 -0.00021 0.00003 0.00027 -0.00012 -0.00027 0.00027 -0.00013 -0.00014 0.00019 0.00011 -0.00030 -0.00019 -0.00012 0.00004 0.00007 0.00011 0.00011 -0.00006 0.00048 -0.00042 -0.00002 -0.00006 0.00008 -0.00012 0.00016 -0.00004 0.00027 -0.00011 0.00009 0.00018 -0.00058 0.00018 -0.00010 -0.00027 0.00107 0.00077 0.00058 0.00013 -0.00004 -0.00005 0.00144 0.00127 0.00125 -0.00071 -0.00033 -0.00079 -0.00181 -0.00142 -0.00188 -0.00080 -0.00009 -0.00035 -0.00058 0.00013 -0.00013 -0.00068 0.00003 -0.00024 -0.00128 -0.00154 -0.00135 -0.00155 -0.00181 -0.00162 -0.00133 -0.00159 -0.00139 0.00278 0.00319 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0.00014 -0.00011 0.00019 -0.00008 0.00030 -0.00002 0.00015 0.00010 -0.00058 0.00008 -0.00018 -0.00031 0.00117 0.00090 0.00074 0.00049 0.00049 0.00065 0.00210 0.00211 0.00226 -0.00108 -0.00075 -0.00117 -0.00244 -0.00212 -0.00254 -0.00160 -0.00110 -0.00152 -0.00139 -0.00089 -0.00132 -0.00173 -0.00123 -0.00165 -0.00123 -0.00142 -0.00127 -0.00163 -0.00182 -0.00167 -0.00135 -0.00153 -0.00139 0.00292 0.00344 0.00281 0.00333 0.00227 0.00278 0.00038 0.00048 -0.00013 -0.00002 -0.00039 -0.00023 0.00011 0.00027 -0.00065 -0.00064 -0.00069 -0.00079 -0.00078 -0.00084 -0.00039 -0.00039 -0.00044 0.00002 0.00017 -0.00008 0.00006 0.00001 -0.00014 -0.00015 -0.00030 -0.00003 0.00010 -0.00019 -0.00005 0.00001 -0.00012 0.00015 0.00003 2.65769 2.76597 2.80873 2.79782 1.94953 2.94536 2.91424 2.12058 2.87234 2.09902 2.09059 2.67627 2.68579 2.08612 2.08916 2.08735 2.90808 2.09028 2.11779 2.67224 2.07408 2.65978 2.07238 2.09294 2.08683 2.08784 2.67742 2.06812 2.67735 2.06811 2.09350 2.07878 2.09347 2.04857 2.03131 1.92825 1.92407 1.87931 1.93383 1.94290 1.94867 1.87674 1.88225 1.98985 1.88000 1.88091 1.91115 1.93315 1.86384 2.11225 2.11752 2.05333 1.92756 1.91594 1.94791 1.90258 1.87996 1.88876 1.92966 1.89800 1.95989 1.90350 1.91044 1.86038 2.12654 2.08230 2.07431 2.12103 2.08181 2.08035 1.94128 1.92500 1.93499 1.88564 1.87933 1.89594 2.08209 2.08684 2.11424 2.09082 2.12155 2.07082 2.17668 2.01393 2.09256 1.94437 1.83537 1.94454 1.91349 1.91094 1.91373 0.00316 3.13994 -1.07482 3.13677 1.06480 -2.98336 1.16418 -0.93038 -0.77212 -2.90776 1.28086 3.02242 -1.17136 0.88315 0.80910 2.89851 -1.33017 3.02200 0.89740 -1.10773 -1.13473 3.02385 1.01872 0.92665 -1.19796 3.08009 3.06144 0.96311 -1.13097 0.96675 -1.13158 3.05753 -1.09132 3.09353 0.99946 -1.33894 1.78814 0.76837 -2.38774 2.81940 -0.33671 3.12491 -0.02549 -0.00269 3.13010 -3.12444 0.02001 0.00311 -3.13563 -1.07999 1.01191 3.11262 3.11711 -1.07419 1.02653 1.08790 -3.10339 -1.00267 -0.00017 3.13585 -3.13300 0.00302 -0.00068 -3.13867 3.13807 0.00007 3.13928 0.00270 0.00335 -3.13323 -3.13932 -0.00229 -0.00122 3.13581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000045 0.009138 0.002852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.141554e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 14 14 14 13 14 3 7 18 4 6 15 5 16 17 8 9 19 20 21 10 22 23 11 24 12 25 26 27 28 13 29 13 30 31 32 33 1.4066 1.464 1.4863 1.4808 1.0317 1.559 1.5419 1.1221 1.5197 1.1108 1.1063 1.4161 1.4212 1.1039 1.1055 1.1046 1.5388 1.106 1.1205 1.4142 1.0975 1.4075 1.0966 1.1075 1.1043 1.1048 1.4168 1.0943 1.4168 1.0944 1.1077 1.1001 1.1077 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 13 3 3 7 2 2 2 4 4 6 3 3 3 5 5 16 4 4 8 3 3 3 19 19 20 2 2 2 10 10 22 5 5 11 5 5 12 7 7 7 26 26 27 8 8 13 9 9 13 1 1 11 1 1 1 31 31 32 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 7 18 18 4 6 15 6 15 15 5 16 17 16 17 17 8 9 9 19 20 21 20 21 21 10 22 23 22 23 23 11 24 24 12 25 25 26 27 28 27 28 28 13 29 29 13 30 30 11 12 12 31 32 33 32 33 33 117.3954 116.3652 110.4646 110.1973 107.6528 110.7961 111.3235 111.6653 107.5316 107.8526 114.0201 107.701 107.7245 109.5267 110.7785 106.7946 121.0249 121.3036 117.6662 110.4423 109.7948 111.6018 108.9906 107.7171 108.2164 110.5397 108.756 112.2874 109.0532 109.4712 106.6099 121.8284 119.309 118.8607 121.5146 119.268 119.2172 111.2308 110.2981 110.8726 108.0349 107.6703 108.6269 119.296 119.5437 121.1594 119.7947 121.5636 118.6414 124.7209 115.3789 119.8997 111.3872 105.1599 111.4053 109.629 109.5222 109.6445 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 14 14 13 13 13 7 7 7 18 18 18 3 3 3 18 18 18 2 2 2 6 6 6 15 15 15 2 2 2 4 4 4 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 8 8 2 2 2 22 22 22 23 23 23 5 5 24 24 5 5 25 25 8 8 29 29 9 9 30 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 13 13 14 14 14 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 11 12 31 32 33 4 6 15 4 6 15 10 22 23 10 22 23 5 16 17 5 16 17 5 16 17 19 20 21 19 20 21 19 20 21 8 9 8 9 8 9 11 24 11 24 12 25 12 25 26 27 28 26 27 28 26 27 28 13 29 13 29 13 30 13 30 1 12 1 12 1 11 1 0.1915 179.9233 -61.6495 179.6722 60.966 -170.9619 66.6747 -53.3441 -44.3594 -166.7228 73.2584 173.2337 -67.0711 50.6677 46.4982 166.1934 -76.0678 173.2396 51.4801 -63.3812 -64.9355 173.3051 58.4437 53.1918 -68.5676 176.5711 175.4783 55.2631 -64.7271 55.4844 -64.7307 175.2791 -62.4506 177.3343 57.3441 -76.8827 102.2561 43.8634 -136.9977 161.4097 -19.4515 179.0223 -1.4881 -0.1469 179.3426 -178.9948 1.1597 0.172 -179.6735 -61.8416 58.0145 178.3797 178.6423 -61.5016 58.8636 62.355 -177.7889 -57.4237 -0.0108 179.6612 -179.5026 0.1695 -0.039 -179.8244 179.8065 0.0212 179.8692 0.1487 0.2026 -179.5179 -179.8703 -0.1246 -0.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:10,6,14,7,8,9,11,12,4,3,5,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s1;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.765297 0.000000 6.415629 1.465973 0.000000 5.641916 2.454380 1.539615 0.000000 4.131966 3.782910 2.551897 1.509950 0.000000 6.760632 2.428327 1.528688 2.552008 3.280541 0.000000 8.659700 1.453460 2.400409 3.755976 4.915443 2.828637 0.000000 3.658447 4.443465 3.364214 2.499702 1.385447 4.357310 5.497647 0.000000 3.658764 4.712992 3.364097 2.499758 1.385547 3.499247 5.746629 2.415944 0.000000 10.050003 2.452794 3.757614 4.905851 6.198208 4.219534 1.519221 6.717860 7.105767 0.000000 2.386533 5.774542 4.592388 3.781502 2.399629 5.371952 6.742329 1.394912 2.789721 8.020809 0.000000 2.387088 5.984486 4.592352 3.781658 2.399842 4.702774 6.946876 2.789939 1.394962 8.348443 2.416158 0.000000 1.360996 6.432742 5.096650 4.280920 2.770970 5.515690 7.380794 2.416102 2.416078 8.753084 1.394915 1.395040 0.000000 1.426766 8.422732 7.163826 6.417886 4.946896 7.710927 9.285447 4.102752 4.793201 10.617431 2.708091 3.671072 2.378102 0.000000 6.059387 2.098341 1.098364 2.157877 2.645166 2.150896 2.629431 3.065422 3.548097 4.041896 4.183927 4.549492 4.812001 6.665098 0.000000 6.061327 2.551448 2.177286 1.099422 2.116426 3.469459 3.944772 2.596390 3.323425 4.856292 3.963239 4.473554 4.726873 6.652763 2.637178 0.000000 6.104698 2.860531 2.183167 1.098634 2.149144 2.690425 4.183199 3.339400 2.653397 5.218468 4.499791 4.017190 4.768846 7.019514 3.062188 1.742448 0.000000 7.821331 1.019689 2.048804 2.623045 3.895089 3.325931 2.036468 4.285621 5.031637 2.648894 5.654360 6.238910 6.500036 8.334244 2.402443 2.289768 3.181421 0.000000 5.975989 3.384059 2.176387 2.728547 2.961415 1.093818 3.875096 4.109331 2.780669 5.300380 4.904779 3.860276 4.802546 7.034006 2.579901 3.792958 2.816559 4.179069 0.000000 7.490917 2.627179 2.188531 2.919644 3.875644 1.096176 3.082805 5.080617 3.994368 4.221632 6.144915 5.282225 6.229360 8.512945 3.072285 3.764966 2.651582 3.585230 1.761085 0.000000 7.327733 2.821730 2.196437 3.504280 4.138058 1.094507 2.640576 5.055284 4.351131 4.038035 5.998112 5.417849 6.154318 8.224503 2.435420 4.338920 3.762913 3.740601 1.734593 1.781849 0.000000 8.879853 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 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AuxInfo=1/0/N:10,6,14,7,8,9,11,12,4,3,5,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s1;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.978550 0.000000 6.560036 1.486271 0.000000 5.776977 2.458621 1.559007 0.000000 4.257769 3.839927 2.582374 1.519666 0.000000 6.565163 2.492723 1.541881 2.565694 3.136865 0.000000 9.013258 1.480777 2.521200 3.834987 5.075707 3.093002 0.000000 3.765249 4.576937 3.321806 2.555994 1.416113 4.047241 5.644593 0.000000 3.688446 4.812659 3.550256 2.563913 1.421238 3.551581 6.043056 2.427818 0.000000 10.377776 2.481851 3.853201 4.910432 6.295191 4.510682 1.538810 6.877372 7.289749 0.000000 2.501198 5.936058 4.600918 3.865541 2.473352 5.059863 6.947928 1.414156 2.822398 8.238215 0.000000 2.386249 6.114205 4.762828 3.863043 2.468220 4.661612 7.271720 2.815000 1.407468 8.581985 2.452694 0.000000 1.406619 6.592655 5.195394 4.373977 2.854422 5.315138 7.668112 2.442911 2.443351 9.004175 1.416769 1.416791 0.000000 1.464036 8.755021 7.352557 6.649895 5.159187 7.505288 9.703968 4.303471 4.895039 11.059865 2.890402 3.725400 2.452979 0.000000 6.350736 2.163598 1.122145 2.177999 2.760485 2.167364 2.776564 2.998873 3.901450 4.164931 4.219875 4.902548 5.034014 6.947579 0.000000 6.256467 2.601808 2.171955 1.110780 2.161398 3.502311 3.970194 2.757785 3.368039 4.810988 4.130885 4.558099 4.864384 6.978232 2.536022 0.000000 6.242113 2.699069 2.168968 1.106258 2.173932 2.767615 4.135069 3.449916 2.683509 5.054962 4.633956 4.081600 4.881745 7.270198 3.081609 1.779816 0.000000 8.165638 1.031673 2.084599 2.543452 3.974222 3.384836 2.076517 4.575958 5.089684 2.596643 5.985114 6.383313 6.763745 8.865832 2.555384 2.230375 2.844330 0.000000 5.622043 3.448703 2.187446 2.781319 2.770544 1.103892 4.110846 3.602060 2.912559 5.569127 4.371879 3.810951 4.455620 6.595515 2.519576 3.816492 3.072192 4.228982 0.000000 7.061816 2.708945 2.180379 2.846704 3.575584 1.105507 3.410494 4.725182 3.733870 4.609549 5.737994 4.937666 5.823229 8.136155 3.090529 3.800732 2.596528 3.599016 1.798601 0.000000 7.301708 2.810428 2.202605 3.534233 4.110700 1.104563 2.841912 4.830591 4.566177 4.291073 5.794366 5.567056 6.113925 8.152071 2.503503 4.351907 3.802796 3.790890 1.783468 1.790435 0.000000 9.160736 2.114060 2.831214 4.252881 5.387594 2.806185 1.106039 6.073537 6.154316 2.168518 7.293029 7.354273 7.860543 9.932064 3.192656 4.634761 4.424376 2.968382 3.843795 3.005254 2.278226 0.000000 8.885679 2.169537 2.771531 4.153683 5.196043 3.436396 1.120545 5.492797 6.277077 2.184742 6.731239 7.385108 7.584598 9.426712 2.554050 4.219496 4.702549 2.577873 4.290401 4.041823 3.049246 1.785356 0.000000 4.661433 4.352475 3.297572 2.758468 2.175222 4.324441 5.301115 1.097529 3.426190 6.440111 2.168576 3.912464 3.432261 4.954528 2.738523 2.608214 3.795382 4.195526 4.094016 5.093716 4.977847 5.885532 5.009459 0.000000 4.551385 4.780758 3.693413 2.768214 2.178612 3.453463 6.030094 3.424222 1.096597 7.200650 3.918966 2.165699 3.433129 5.854868 4.311080 3.669847 2.447794 5.141811 2.948772 3.304832 4.503473 6.028000 6.443763 4.336609 0.000000 10.467155 2.772405 4.137283 4.976935 6.366808 5.098684 2.197487 6.816814 7.486944 1.107549 8.202015 8.765642 9.083226 11.064140 4.334851 4.629420 5.207627 2.457124 6.098775 5.272905 5.018522 3.100176 2.553743 6.249712 7.491840 0.000000 10.685450 2.726645 4.165924 5.054070 6.513765 4.678522 2.183202 7.281884 7.372036 1.104287 8.655729 8.725296 9.300059 11.481466 4.725678 5.010906 4.954610 2.871667 5.773200 4.511666 4.568829 2.518784 3.105551 6.962696 7.125994 1.789809 0.000000 11.182331 3.444171 4.694070 5.888580 7.210085 5.184689 2.190880 7.723946 8.197093 1.104796 9.046979 9.451435 9.834647 11.819660 4.874331 5.830375 6.075734 3.642016 6.228951 5.331341 4.751602 2.510512 2.514912 7.250248 8.120846 1.786076 1.794262 0.000000 2.792844 6.635047 5.352964 4.728919 3.455165 5.903668 7.544137 2.173386 3.916576 8.808848 1.094345 3.452222 2.193007 2.588316 4.793435 4.839176 5.584255 6.613642 5.243552 6.670681 6.535923 7.952155 7.189230 2.483539 5.013157 8.695375 9.322748 9.567166 0.000000 2.563106 6.945695 5.624235 4.751306 3.465997 5.315056 8.096026 3.909228 2.188885 9.404246 3.435119 1.094394 2.165967 4.023679 5.853652 5.502537 4.788880 7.273592 4.418922 5.445615 6.198769 8.080250 8.275060 5.006619 2.515718 9.652265 9.470629 10.267938 4.346970 0.000000 2.133840 8.802547 7.480387 6.648812 5.213286 7.845496 9.808772 4.232130 5.126686 11.081633 2.880053 4.096053 2.779656 1.107730 7.060104 6.805469 7.297829 8.783668 7.032583 8.475348 8.546672 10.153057 9.523918 4.748765 6.125879 10.977120 11.513595 11.879578 2.384044 4.520963 0.000000 2.048387 9.777153 8.356015 7.648693 6.139984 8.406665 10.724514 5.370239 5.719602 12.100695 3.963504 4.434446 3.330764 1.100062 7.980445 8.016970 8.206859 9.918268 7.446476 8.996103 9.040131 10.904124 10.458935 6.051377 6.599763 12.133283 12.501915 12.854553 3.682197 4.492258 1.804413 0.000000 2.134049 8.535940 7.122462 6.637063 5.207726 7.253757 9.345790 4.225616 5.123569 10.736256 2.873331 4.093940 2.775069 1.107709 6.580882 6.980798 7.369240 8.691521 6.348674 7.999240 7.775039 9.555440 8.962248 4.745074 6.124756 10.761616 11.242484 11.419644 2.380550 4.522406 1.809468 1.804568 0.000000 2.1618695 0.2256996 0.2183981 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= 173 173 173 173 173 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 6663 LenP2D= 21919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.33D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 173 173 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.493530112365 -597.593921096882 -0.100390984518 -597.785038532101 -0.191117435219 -597.789155050150 -0.004116518050 -597.800356978648 -0.011201928497 -597.801056815951 -0.000699837304 -597.801070114610 -0.000013298659 -597.801073852306 -0.000003737695 -597.800979004350 0.000094847956 -597.800979288568 -0.000000284218 -597.800979263718 0.000000024849 -597.800979443288 -0.000000179569 -597.800979447805 -0.000000004517 -597.800979447944 -0.000000000139 -597.800979447981 -0.000000000037 -597.800979447981 0.000000000000 -597.800979448 16 5.956998633295e+02 -3.132576967232e+03 1.068318362984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03891000e-01 -9.31613601e-01 -2.95514888e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026067768 0.024454332 -0.009261901 -0.002672808 0.010772598 0.004655674 -0.000653537 0.009163489 0.007988156 0.003108271 -0.000683755 0.005662994 -0.038644732 0.001563005 0.011831706 0.010667182 0.007242928 -0.006695749 -0.021618337 -0.004069618 0.002224797 0.008276550 -0.005717478 -0.003240643 0.015324697 0.009411449 -0.004708021 -0.005369729 -0.004530527 0.001419110 -0.011224083 -0.019374366 0.004088464 0.005338574 0.018194989 -0.003227457 -0.008467088 -0.011733255 0.002983295 0.018173666 -0.005670847 -0.004830677 0.009656178 -0.006411628 -0.009890274 -0.005412283 -0.006412229 0.001672940 -0.004529626 0.005222871 -0.000057225 -0.000768281 -0.008200036 0.008008332 0.008345592 0.001732813 -0.000190664 -0.004677194 0.000352059 0.005184858 -0.003934415 -0.000967422 -0.004101298 0.005992553 0.006350287 -0.001160486 0.004158649 -0.006742245 -0.014200444 -0.004409553 -0.004541884 0.002272156 -0.003780289 0.004551189 0.001480768 -0.001128296 -0.007074661 0.004198838 -0.000811444 0.003700735 0.004324637 -0.005026322 -0.001747920 -0.005021167 0.006915228 -0.002460047 -0.001642927 0.005748534 0.003036735 -0.001753396 -0.003243653 -0.006864552 0.005603556 0.004118763 0.004904821 -0.001547436 -0.005520536 -0.007451832 -0.002070514 0.038644732 0.008750004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -597.820332170339 -597.820639032823 -0.000306862484 -597.820635341334 0.000003691489 -597.820641058149 -0.000005716815 -597.820699469878 -0.000058411729 -597.820699580345 -0.000000110467 -597.820699700452 -0.000000120107 -597.820699814933 -0.000000114481 -597.820699829307 -0.000000014375 -597.820699829507 -0.000000000200 -597.820699829554 -0.000000000047 -597.820699829571 -0.000000000017 -597.820699830 12 5.946806920625e+02 -3.100710059200e+03 1.053062899908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787986 -13.969742 -9.958947 -9.948636 -9.921693 -9.911870 -9.904107 -9.903189 -9.902115 -9.899988 -9.897789 -9.892065 -9.881489 -9.870449 -0.962825 -0.815189 -0.772479 -0.710690 -0.679301 -0.672321 -0.644834 -0.632164 -0.598603 -0.550393 -0.543367 -0.519442 -0.502151 -0.474280 -0.436342 -0.422681 -0.418026 -0.409544 -0.398394 -0.395624 -0.384699 -0.382308 -0.371741 -0.365805 -0.337234 -0.335396 -0.328590 -0.321140 -0.312532 -0.308825 -0.304447 -0.293039 -0.291651 -0.280553 -0.273914 -0.261822 -0.222696 -0.184726 -0.161127 -0.034901 -0.020842 0.046404 0.075793 0.089641 0.095516 0.098665 0.100278 0.109513 0.118683 0.119607 0.138303 0.141616 0.145466 0.148713 0.158334 0.162355 0.166060 0.168439 0.170037 0.178023 0.182696 0.186780 0.190321 0.199125 0.201657 0.212100 0.214313 0.218953 0.228517 0.233513 0.238119 0.252590 0.274643 0.285210 0.290263 0.294775 0.300268 0.301862 0.306096 0.316684 0.329197 0.330824 0.338544 0.341704 0.354472 0.360527 0.378006 0.380183 0.390946 0.400737 0.402761 0.408205 0.424274 0.433312 0.434903 0.440484 0.449362 0.463129 0.476473 0.494570 0.505850 0.525521 0.540256 0.558592 0.579590 0.603845 0.616625 0.632126 0.663906 0.682500 0.711303 0.734170 0.750253 0.782238 0.792898 0.799234 0.834341 0.863152 0.884135 0.913567 0.917611 0.936449 0.950290 0.965197 0.987728 1.017539 1.024127 1.047218 1.052172 1.054528 1.064757 1.072857 1.081877 1.087992 1.095424 1.113239 1.119998 1.137805 1.160592 1.189065 1.204412 1.223846 1.278214 1.285836 1.325868 1.376837 1.381189 1.485692 1.542338 1.788150 22.317633 22.505425 22.514314 22.545133 22.577282 22.581755 22.635826 22.641218 22.664820 22.692533 22.719690 22.789970 31.529193 41.562749 29.116584 22.048865 15.957220 15.958389 15.960690 15.959704 15.955570 15.954679 15.954708 15.954995 15.954544 15.956220 15.957149 15.956340 2.538142 1.704934 1.526598 1.499058 1.565700 1.596517 1.554255 1.495196 1.554833 1.429634 1.462271 1.507083 1.341480 1.435754 1.167584 1.217054 1.308562 1.151934 1.211132 1.099876 1.162807 1.118725 1.291052 1.254817 1.177853 1.175503 1.117289 1.232057 1.259270 1.164477 1.356386 1.382287 1.378783 1.413996 1.852745 1.548651 1.133467 1.683595 1.623333 1.363725 1.623836 1.874119 1.192149 1.258836 1.202423 1.345477 1.200629 1.222653 1.071374 1.226916 1.136549 1.188214 1.176540 1.324242 1.272717 1.166748 1.232155 1.297621 1.190558 1.155971 1.193519 1.243149 1.201587 1.468797 1.669551 1.150867 1.366732 1.283370 1.339164 1.127049 1.407940 1.139649 1.341211 1.311467 1.532322 1.549137 1.400457 1.772653 1.415593 1.563161 1.463184 1.518839 1.551859 1.402917 1.964663 1.868016 1.625633 1.841890 1.612573 2.216724 2.120733 1.984491 2.124932 2.291697 1.769567 1.799487 2.297179 2.232874 2.224021 1.991123 2.228773 1.648299 1.899780 2.007288 2.239715 2.348951 2.328617 2.999878 2.191136 1.752022 2.096270 2.468375 2.560288 2.550981 2.590276 2.497147 2.451333 2.943643 2.959936 2.895937 2.973536 2.798910 3.033430 2.973226 2.962336 2.828601 3.001334 2.596323 2.969111 2.656545 2.624340 2.700783 2.632502 2.683072 2.704645 2.666244 2.778935 2.639602 2.692713 2.559318 2.832427 2.659216 2.673483 2.707698 2.772955 2.816754 2.801066 2.996550 3.599339 5.384058 57.407955 57.411872 57.390933 57.408081 57.410591 57.409070 57.387472 57.390255 57.378632 57.392276 57.397760 57.383143 80.072439 105.841548 5.946806920625D+02 PT1266.500S 2017-06-13T17:58:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.238482 -0.267172 -0.033427 -0.611120 0.528055 -0.768338 -0.339161 -0.463567 -0.400719 -0.705066 -0.384362 -0.376838 0.337700 -0.564962 0.216673 0.194140 0.223114 0.231375 0.239071 0.233864 0.225562 0.224647 0.179479 0.238101 0.248856 0.199856 0.233745 0.209424 0.247017 0.249647 0.222038 0.249319 0.221529 0.00000 -9.91187 -9.90411 -9.90319 -9.90211 -9.89999 -9.89779 -9.89207 -9.88149 -9.87045 -0.96283 -0.81519 -0.77248 -0.71069 -0.67930 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78799 -13.96974 -9.95895 -9.94864 -9.92169 -9.91187 -9.90411 -9.90319 -9.90211 -9.89999 -9.89779 -9.89207 -9.88149 -9.87045 -0.96283 -0.81519 -0.77248 -0.71069 -0.67930 -0.67232 -0.64483 -0.63216 -0.59860 -0.55039 -0.54337 -0.51944 -0.50215 -0.47428 -0.43634 -0.42268 -0.41803 -0.40954 -0.39839 -0.39562 -0.38470 -0.38231 -0.37174 -0.36581 -0.33723 -0.33540 -0.32859 -0.32114 -0.31253 -0.30883 -0.30445 -0.29304 -0.29165 -0.28055 -0.27391 -0.26182 -0.22270 -0.18473 -0.16113 -0.03490 -0.02084 0.04640 0.07579 0.08964 0.09552 0.09867 0.10028 0.10951 0.11868 0.11961 0.13830 0.14162 0.14547 0.14871 0.15833 0.16235 0.16606 0.16844 0.17004 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85936 0.94531 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-0.02202 -0.09072 0.18134 1.17435 0.81432 0.74811 0.68568 0.89995 0.78756 0.94730 0.19049 0.10832 0.18192 0.51515 0.28804 0.51299 0.29578 0.51153 0.25765 0.50788 0.25196 0.50980 0.25437 0.50805 0.27378 0.51313 0.27017 0.51758 0.26809 0.51324 0.31155 0.51648 0.25588 0.51633 0.24619 0.51067 0.28894 0.50882 0.25899 0.51006 0.27692 0.51607 0.24736 0.51186 0.24056 0.51185 0.26875 0.51319 0.24278 0.51188 0.26887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.268995 -0.302336 -0.025154 -0.617552 0.506589 -0.714552 -0.324642 -0.406765 -0.402564 -0.698481 -0.360279 -0.360125 0.316020 -0.537988 0.196810 0.191233 0.230823 0.240164 0.235827 0.218179 0.216695 0.214330 0.175210 0.227646 0.237479 0.200394 0.232192 0.213020 0.236569 0.247576 0.219396 0.244034 0.219247 0.00000 1.14829343e-01 -9.93115279e-01 -2.46013535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2919 -2.5242 -0.6253 2.6169 -78.8208 -80.5395 -88.2149 -4.2087 -1.9037 0.7922 3.7043 1.9856 -5.6898 -4.2087 -1.9037 0.7922 85.3423 7.3243 -0.6199 24.5322 -54.6528 -25.1392 6.2355 -0.2199 4.8812 11.0397 -5481.7789 -515.9987 -346.0590 -174.5073 -58.0760 -20.2622 -2.1003 -31.9295 -13.5724 -1031.3761 -1027.6888 -149.5252 6.6558 -15.7039 -9.7917 0 -597.8206998 7.07E-9 8.763E-5 2.7540248,1.4762329,-4.2302577,-3.1291,-1.4153308,0.5890106 C01 [X(C12H19N1O1)] 0.1148293 -0.9931153 -0.2460135 @ -0.000026474 -0.000151973 -0.000048392 -0.000152147 -0.000091320 -0.000139759 0.000151880 -0.000099733 0.000240902 -0.000319805 -0.000031520 -0.000135792 -0.000059735 0.000076274 0.000015341 0.000045731 0.000147553 -0.000117646 0.000036285 0.000086646 0.000211553 0.000190208 0.000047876 -0.000040290 0.000084325 -0.000110415 -0.000032857 -0.000060513 -0.000050171 0.000022389 -0.000190909 -0.000110980 0.000038511 -0.000005955 0.000037505 0.000029548 0.000238709 0.000008094 -0.000050235 -0.000062729 0.000341931 0.000090338 0.000003289 0.000002639 -0.000002903 0.000041612 0.000008789 -0.000008897 0.000033030 0.000007485 0.000034586 0.000023454 0.000037785 0.000031513 0.000007262 -0.000022882 -0.000001131 -0.000050692 -0.000014254 0.000048030 0.000017404 0.000003578 -0.000014667 0.000042907 0.000034446 -0.000040589 0.000006980 -0.000048837 -0.000076684 -0.000008615 -0.000023724 -0.000006551 0.000015825 0.000054430 0.000028375 0.000017714 0.000000461 -0.000015273 0.000018018 0.000006729 0.000004708 -0.000010631 0.000000664 -0.000030945 0.000079186 0.000010560 -0.000026667 -0.000011906 0.000007189 0.000007494 -0.000030136 -0.000101300 0.000004501 -0.000024455 0.000013962 0.000013393 -0.000039116 -0.000077489 -0.000031903 174.13449999999995 AuxInfo=1/0/N:10,6,14,7,8,9,11,12,4,3,5,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s1;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000085725 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:10,6,14,7,8,9,11,12,4,3,5,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s1;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23926.inp" -scrdir="/scratch/" chk=000085725-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 000085725 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000407 0.000111 0.083333 0.030124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.012714e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.1458026066 178 412 178 53 53 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:10,6,14,7,8,9,11,12,4,3,5,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s1;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.978550 0.000000 6.560035 1.486272 0.000000 5.776977 2.458621 1.559005 0.000000 4.257768 3.839928 2.582374 1.519666 0.000000 6.565162 2.492724 1.541881 2.565693 3.136865 0.000000 9.013257 1.480777 2.521200 3.834987 5.075707 3.093002 0.000000 3.765249 4.576937 3.321805 2.555994 1.416113 4.047240 5.644593 0.000000 3.688446 4.812659 3.550256 2.563913 1.421237 3.551581 6.043056 2.427818 0.000000 10.377776 2.481851 3.853202 4.910432 6.295191 4.510683 1.538811 6.877371 7.289749 0.000000 2.501198 5.936058 4.600918 3.865541 2.473351 5.059862 6.947927 1.414156 2.822397 8.238215 0.000000 2.386249 6.114205 4.762828 3.863043 2.468219 4.661612 7.271720 2.814999 1.407468 8.581985 2.452694 0.000000 1.406619 6.592655 5.195394 4.373978 2.854422 5.315137 7.668112 2.442911 2.443351 9.004175 1.416768 1.416792 0.000000 1.464035 8.755021 7.352556 6.649895 5.159186 7.505287 9.703968 4.303470 4.895039 11.059865 2.890401 3.725400 2.452978 0.000000 6.350736 2.163598 1.122145 2.177998 2.760484 2.167363 2.776564 2.998872 3.901449 4.164931 4.219875 4.902547 5.034013 6.947578 0.000000 6.256467 2.601808 2.171955 1.110781 2.161398 3.502311 3.970195 2.757784 3.368039 4.810988 4.130884 4.558099 4.864384 6.978231 2.536022 0.000000 6.242113 2.699070 2.168968 1.106258 2.173932 2.767615 4.135069 3.449916 2.683509 5.054962 4.633956 4.081600 4.881746 7.270198 3.081609 1.779817 0.000000 8.165638 1.031672 2.084599 2.543452 3.974223 3.384837 2.076517 4.575959 5.089684 2.596643 5.985114 6.383313 6.763746 8.865832 2.555384 2.230376 2.844331 0.000000 5.622043 3.448703 2.187446 2.781318 2.770544 1.103892 4.110846 3.602061 2.912560 5.569127 4.371879 3.810951 4.455620 6.595515 2.519576 3.816493 3.072192 4.228982 0.000000 7.061815 2.708945 2.180378 2.846703 3.575583 1.105507 3.410494 4.725181 3.733870 4.609549 5.737994 4.937666 5.823228 8.136155 3.090529 3.800732 2.596528 3.599015 1.798601 0.000000 7.301708 2.810428 2.202605 3.534232 4.110700 1.104564 2.841912 4.830591 4.566178 4.291073 5.794366 5.567056 6.113925 8.152071 2.503503 4.351907 3.802796 3.790890 1.783468 1.790435 0.000000 9.160736 2.114060 2.831214 4.252881 5.387594 2.806186 1.106039 6.073537 6.154317 2.168518 7.293029 7.354273 7.860543 9.932064 3.192656 4.634762 4.424376 2.968382 3.843796 3.005254 2.278227 0.000000 8.885679 2.169538 2.771532 4.153683 5.196043 3.436396 1.120544 5.492797 6.277077 2.184742 6.731239 7.385108 7.584598 9.426711 2.554050 4.219497 4.702549 2.577874 4.290400 4.041822 3.049245 1.785356 0.000000 4.661432 4.352476 3.297572 2.758468 2.175223 4.324441 5.301115 1.097529 3.426190 6.440112 2.168576 3.912464 3.432261 4.954527 2.738523 2.608214 3.795383 4.195527 4.094017 5.093716 4.977847 5.885533 5.009459 0.000000 4.551385 4.780758 3.693412 2.768214 2.178612 3.453463 6.030094 3.424222 1.096597 7.200650 3.918965 2.165699 3.433129 5.854867 4.311080 3.669847 2.447794 5.141811 2.948772 3.304832 4.503473 6.028000 6.443763 4.336608 0.000000 10.467154 2.772404 4.137283 4.976934 6.366807 5.098683 2.197487 6.816814 7.486944 1.107548 8.202014 8.765641 9.083226 11.064139 4.334851 4.629420 5.207627 2.457123 6.098775 5.272904 5.018521 3.100175 2.553743 6.249712 7.491839 0.000000 10.685450 2.726645 4.165925 5.054070 6.513765 4.678522 2.183202 7.281884 7.372036 1.104287 8.655729 8.725296 9.300060 11.481466 4.725678 5.010907 4.954610 2.871667 5.773199 4.511666 4.568828 2.518783 3.105551 6.962697 7.125994 1.789809 0.000000 11.182331 3.444171 4.694071 5.888580 7.210086 5.184689 2.190880 7.723946 8.197093 1.104796 9.046979 9.451435 9.834647 11.819660 4.874332 5.830376 6.075734 3.642016 6.228951 5.331341 4.751602 2.510512 2.514912 7.250248 8.120846 1.786076 1.794263 0.000000 2.792843 6.635047 5.352964 4.728919 3.455165 5.903667 7.544136 2.173386 3.916575 8.808847 1.094345 3.452222 2.193006 2.588316 4.793434 4.839175 5.584255 6.613642 5.243552 6.670680 6.535923 7.952154 7.189229 2.483538 5.013156 8.695374 9.322748 9.567166 0.000000 2.563106 6.945695 5.624235 4.751306 3.465998 5.315056 8.096027 3.909228 2.188886 9.404246 3.435119 1.094395 2.165967 4.023679 5.853651 5.502537 4.788881 7.273593 4.418922 5.445616 6.198769 8.080251 8.275061 5.006619 2.515718 9.652265 9.470630 10.267938 4.346970 0.000000 2.133840 8.802547 7.480388 6.648813 5.213286 7.845496 9.808772 4.232130 5.126686 11.081633 2.880053 4.096053 2.779657 1.107731 7.060104 6.805469 7.297830 8.783669 7.032584 8.475348 8.546673 10.153057 9.523918 4.748765 6.125879 10.977120 11.513596 11.879578 2.384045 4.520963 0.000000 2.048388 9.777154 8.356015 7.648693 6.139984 8.406665 10.724514 5.370240 5.719603 12.100696 3.963505 4.434446 3.330764 1.100062 7.980445 8.016970 8.206859 9.918269 7.446477 8.996103 9.040131 10.904124 10.458935 6.051377 6.599763 12.133283 12.501915 12.854553 3.682198 4.492258 1.804413 0.000000 2.134049 8.535941 7.122462 6.637064 5.207726 7.253756 9.345790 4.225616 5.123569 10.736257 2.873331 4.093940 2.775069 1.107710 6.580882 6.980797 7.369241 8.691521 6.348674 7.999240 7.775039 9.555440 8.962248 4.745074 6.124756 10.761616 11.242484 11.419644 2.380551 4.522406 1.809468 1.804568 0.000000 C12H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:10,6,14,7,8,9,11,12,4,3,5,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:33ONCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s3;s2;s5;s5;s7;s8;s9;s1s11s12;s1;s3;s4;s4;s2;s6;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1618700 0.2256996 0.2183981 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= 7503 NPrTT= 37479 LenC2= 6663 LenP2D= 21919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.33D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.538035670351 -597.628024574202 -0.089988903851 -597.802980586647 -0.174956012445 -597.807047835725 -0.004067249078 -597.819807013987 -0.012759178261 -597.820605460783 -0.000798446797 -597.820622546486 -0.000017085702 -597.820628583585 -0.000006037100 -597.820687399910 -0.000058816324 -597.820687597354 -0.000000197444 -597.820687619111 -0.000000021757 -597.820687710086 -0.000000090976 -597.820687717553 -0.000000007467 -597.820687717769 -0.000000000216 -597.820687717788 -0.000000000020 -597.820687717806 -0.000000000017 -597.820687718 16 5.946807228364e+02 -3.100710040558e+03 1.053062827397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 402653184 MDV= 275630735 LenX= 275630735 LenY= 275598610 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783586. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 2.82D+02 1.13D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 1.03D+02 2.56D+00. 99 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 3.84D-01 5.42D-02. 99 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 1.43D-04 1.41D-03. 47 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 9.32D-09 9.03D-06. 3 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 3.37D-13 6.28D-08. 1 vectors produced by pass 6 Test12= 6.62D-15 1.00D-09 XBig12= 2.39D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 447 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.456 2.097 129.289 -12.315 -0.870 97.092 303.896 -0.724 254.123 -32.707 -3.792 157.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1467.400S 2017-06-14T04:09:44.000+02:00 -18.78798 -13.96974 -9.95895 -9.94864 -9.92169 -9.91187 -9.90411 -9.90319 -9.90212 -9.89999 -9.89780 -9.89205 -9.88149 -9.87044 -0.96282 -0.81519 -0.77248 -0.71069 -0.67930 -0.67232 -0.64483 -0.63216 -0.59860 -0.55040 -0.54337 -0.51944 -0.50215 -0.47428 -0.43634 -0.42268 -0.41803 -0.40955 -0.39840 -0.39562 -0.38470 -0.38231 -0.37174 -0.36581 -0.33724 -0.33540 -0.32859 -0.32114 -0.31253 -0.30883 -0.30445 -0.29304 -0.29165 -0.28055 -0.27392 -0.26183 -0.22270 -0.18473 -0.16113 -0.03490 -0.02085 0.04640 0.07579 0.08963 0.09551 0.09866 0.10027 0.10951 0.11868 0.11960 0.13830 0.14161 0.14548 0.14871 0.15834 0.16235 0.16607 0.16844 0.17004 0.17803 0.18269 0.18678 0.19032 0.19912 0.20166 0.21210 0.21432 0.21895 0.22852 0.23351 0.23812 0.25258 0.27462 0.28520 0.29026 0.29476 0.30026 0.30186 0.30606 0.31667 0.32920 0.33082 0.33854 0.34171 0.35447 0.36053 0.37800 0.38019 0.39091 0.40074 0.40276 0.40821 0.42426 0.43330 0.43487 0.44048 0.44936 0.46312 0.47647 0.49457 0.50585 0.52551 0.54022 0.55860 0.57959 0.60387 0.61661 0.63211 0.66392 0.68248 0.71129 0.73418 0.75026 0.78225 0.79289 0.79921 0.83434 0.86315 0.88413 0.91357 0.91758 0.93645 0.95030 0.96520 0.98773 1.01754 1.02412 1.04722 1.05218 1.05451 1.06476 1.07285 1.08188 1.08799 1.09543 1.11324 1.11999 1.13780 1.16059 1.18906 1.20440 1.22385 1.27821 1.28582 1.32586 1.37684 1.38120 1.48568 1.54235 1.78815 22.31763 22.50543 22.51430 22.54513 22.57728 22.58175 22.63583 22.64122 22.66483 22.69254 22.71968 22.78996 31.52919 41.56275 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.268988 -0.302367 -0.025379 -0.617077 0.506425 -0.714387 -0.324706 -0.406780 -0.402562 -0.698454 -0.360387 -0.360088 0.316067 -0.538009 0.196866 0.191137 0.230689 0.240181 0.235809 0.218135 0.216672 0.214345 0.175241 0.227652 0.237500 0.200391 0.232193 0.213019 0.236596 0.247574 0.219401 0.244041 0.219251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.268988 -0.062186 0.171487 -0.195251 0.506425 -0.043772 0.064881 -0.179129 -0.165062 -0.052852 -0.123791 -0.112514 0.316067 0.144685 0.00000 -1.06735170e-01 -1.01416997e+00 1.41444967e-01 2.04456422e+02 2.09674460e+00 1.29288809e+02 -1.23148469e+01 -8.69829605e-01 9.70921639e+01 -19.6301 -6.2428 -4.8686 -0.0008 0.0004 0.0008 29.7168 34.7063 46.1899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.7045 34.4685 46.1830 83.7091 98.1808 99.9136 146.0048 177.0877 204.7486 230.3984 241.1145 254.8328 277.5469 332.2570 345.7651 360.7666 413.5430 435.1284 444.5699 490.0684 518.8869 555.1979 633.1553 663.7288 711.7058 744.2260 805.8522 812.2178 820.7251 827.2944 853.1318 887.6162 907.6496 933.6934 959.7807 964.9980 988.2888 1003.5678 1049.7844 1057.6731 1091.5485 1111.9843 1117.4412 1125.5127 1151.9476 1155.7280 1177.0893 1180.7559 1210.2193 1221.0640 1230.1723 1255.9238 1277.8000 1304.0330 1316.5649 1342.0893 1358.7153 1380.5826 1382.0953 1390.3304 1415.0263 1435.6752 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