Gaussian 09 GINC-KIMIK2020 CBGUSER 000166842 EM64L-G09RevD.01 10-Sep-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 186.14519999999993 0 1 AuxInfo=1/0/N:8,9,15,7,12,13,10,11,5,14,3,6,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36ONCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s3;s5;s5;s6;s6;s10;s11;s12s13;s14;s3;s4;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13185.inp" -scrdir="/scratch/" chk=000166842.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 000166842 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 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 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 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 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 R34 R35 R36 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 4 31 3 5 18 4 7 16 6 17 8 9 19 10 11 20 21 22 23 24 25 26 27 28 12 29 13 30 14 32 14 33 15 34 35 36 1.4303 0.9725 1.4683 1.4525 1.0198 1.5454 1.5299 1.0931 1.5139 1.0979 1.5262 1.5254 1.0946 1.384 1.3838 1.0953 1.0962 1.0942 1.0967 1.0962 1.0943 1.0958 1.0956 1.096 1.3948 1.086 1.395 1.0856 1.3948 1.0868 1.3949 1.0868 1.4914 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 4 3 3 5 2 2 2 4 4 7 1 1 1 3 3 6 2 2 2 8 8 9 4 4 10 3 3 3 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 14 14 14 34 34 35 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 31 5 18 18 4 7 16 7 16 16 3 6 17 6 17 17 8 9 19 9 19 19 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 14 32 32 14 33 33 13 15 15 34 35 36 35 36 36 107.3019 110.5292 109.9023 110.0529 109.6145 107.9746 110.0865 112.5839 106.7341 109.8468 110.0156 106.7671 106.7703 113.6831 109.5639 109.7852 110.2784 109.4491 112.4492 111.0526 109.125 104.3632 119.2187 119.1801 121.6012 111.1307 111.9918 112.8702 106.7094 104.9052 108.8158 110.2142 111.8633 112.7988 106.933 105.8939 108.8035 111.1526 110.8306 111.4527 107.5106 107.9801 107.7457 119.2038 121.4705 119.3257 119.1956 121.9484 118.85 119.9927 119.316 120.6912 119.9936 119.3153 120.6911 120.0131 119.9867 120.0002 111.1517 111.1482 110.0691 106.9827 108.6912 108.6965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 31 31 31 5 5 5 18 18 18 3 3 3 18 18 18 2 2 2 7 7 7 16 16 16 2 2 2 4 4 4 16 16 16 1 1 3 3 17 17 2 2 2 9 9 9 19 19 19 2 2 2 8 8 8 19 19 19 4 4 11 11 4 4 10 10 6 6 29 29 6 6 30 30 10 10 32 32 11 11 33 33 12 12 12 13 13 13 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 3 6 17 4 7 16 4 7 16 8 9 19 8 9 19 1 6 17 1 6 17 1 6 17 20 21 22 20 21 22 20 21 22 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 14 32 14 32 14 33 14 33 13 15 13 15 12 15 12 15 34 35 36 34 35 36 54.729 178.5248 -64.0865 176.5806 -60.4475 59.4654 -61.7533 61.2186 -178.8686 -60.2462 177.3009 61.7984 178.1766 55.7237 -59.7788 -58.1633 -177.8358 58.9245 -178.3645 61.9631 -61.2767 61.0371 -58.6354 178.1249 -168.2601 -49.017 74.2036 -47.1179 72.1253 -164.6542 71.6761 -169.0807 -45.8601 115.2348 -64.7754 -123.2651 56.7248 -0.1463 179.8435 -166.0635 -47.2365 75.8154 -44.5582 74.2689 -162.6792 69.9496 -171.2234 -48.1715 -59.3648 -178.863 61.1439 178.6456 59.1474 -60.8457 61.1967 -58.3015 -178.2946 -179.9876 0.0563 0.0228 -179.9333 179.999 0.9059 -0.0114 -179.1046 -0.0225 -179.8774 179.9346 0.0796 -0.0003 -179.9187 179.1212 -0.7972 0.0113 -179.9462 179.8642 -0.0934 0.0002 179.9577 179.9174 -0.1251 -149.6079 -30.5648 89.9158 30.4346 149.4777 -90.0417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7969 LenP2D= 26145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.95D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00226 0.00340 0.00428 0.00525 0.00657 0.00741 0.00925 0.01589 0.01691 0.02156 0.02158 0.02162 0.02192 0.02215 0.02241 0.02286 0.02394 0.02801 0.04075 0.04416 0.04775 0.04945 0.05294 0.05505 0.05526 0.05554 0.05606 0.05649 0.05684 0.06020 0.06102 0.06719 0.07161 0.07265 0.08212 0.12034 0.15180 0.15609 0.15832 0.15917 0.15972 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16008 0.16023 0.16065 0.16108 0.16502 0.16713 0.17113 0.17610 0.17902 0.18768 0.21737 0.22022 0.22860 0.22995 0.24074 0.24850 0.25050 0.27005 0.29464 0.29940 0.30183 0.31006 0.32631 0.33507 0.33832 0.33904 0.34075 0.34114 0.34137 0.34157 0.34174 0.34202 0.34207 0.34226 0.34266 0.34334 0.34377 0.34451 0.34799 0.35163 0.35190 0.35281 0.35355 0.37639 0.41917 0.42432 0.42970 0.43355 0.44355 0.46197 0.46460 0.47322 0.48057 0.52899 RFO step: Lambda=-4.74102410D-08. 1 2 0.00105402 0.00000066 0.00000053 0.00000003 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 R34 R35 R36 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 A59 A60 A61 A62 A63 A64 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.75618 1.92121 2.82548 2.82836 1.94872 2.98495 2.91130 2.09046 2.87340 2.10888 2.91811 2.91388 2.10972 2.67576 2.67698 2.08678 2.09380 2.08934 2.08923 2.08831 2.08706 2.09203 2.08626 2.08958 2.66997 2.07470 2.66640 2.06905 2.67991 2.07355 2.68325 2.07405 2.87189 2.08734 2.08711 2.09344 1.77400 2.04421 1.93224 1.93427 1.86759 1.98010 1.86605 1.97133 1.86211 1.91010 1.87006 1.92353 1.92492 1.96257 1.87609 1.90597 1.92769 1.89608 1.92306 1.93818 1.89013 1.88844 2.11354 2.10182 2.06759 1.93775 1.93466 1.93570 1.88153 1.88520 1.88694 1.92624 1.92297 1.95178 1.89720 1.88282 1.88122 1.94572 1.93058 1.92387 1.88158 1.89149 1.88894 2.10861 2.08848 2.08595 2.10459 2.06579 2.11194 2.11205 2.08750 2.08356 2.11662 2.08608 2.08043 2.05670 2.11399 2.11248 1.94537 1.94665 1.94049 1.88476 1.87086 1.87212 0.51555 2.65606 -1.52137 2.50208 -1.59513 0.51218 -1.54065 0.64533 2.75263 -1.33637 2.81707 0.75114 2.70733 0.57759 -1.48834 -0.67244 -2.78849 1.39642 -2.86371 1.30342 -0.79485 1.32012 -0.79593 -2.89421 3.12111 -1.07127 1.02500 -1.03284 1.05796 -3.12896 1.03884 3.12965 -1.05727 2.58294 -0.58194 -1.61507 1.50325 0.46585 -2.69903 3.08364 -1.10424 0.98759 -1.09479 1.00052 3.09235 0.97636 3.07167 -1.11969 -1.07803 3.11175 1.02336 3.08181 0.98841 -1.09998 1.00965 -1.08376 3.11104 3.10037 -0.06008 -0.01839 3.10435 -3.10409 0.08195 0.01483 -3.08232 0.00504 3.13353 -3.11772 0.01077 0.00213 -3.12758 3.09809 -0.03162 0.01185 -3.12488 -3.11667 0.02978 -0.01542 3.12131 3.11432 -0.03213 -2.59349 -0.48533 1.60341 0.55312 2.66128 -1.53316 -0.00001 -0.00006 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00016 0.00000 0.00000 0.00005 0.00003 -0.00012 0.00007 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00005 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00001 0.00001 0.00003 0.00007 -0.00003 -0.00014 0.00001 0.00006 0.00002 -0.00009 -0.00005 -0.00002 0.00002 0.00011 -0.00008 0.00003 -0.00003 0.00003 0.00001 0.00003 0.00011 -0.00009 -0.00002 -0.00002 -0.00012 0.00015 -0.00004 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00003 0.00002 0.00003 0.00008 -0.00012 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00033 0.00027 0.00031 0.00040 0.00029 0.00038 0.00037 0.00026 0.00036 -0.00028 -0.00029 -0.00033 -0.00024 -0.00025 -0.00029 -0.00031 -0.00020 -0.00034 -0.00032 -0.00022 -0.00036 -0.00032 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0.00003 -0.00011 -0.00023 -0.00029 0.00034 0.00042 0.00042 0.00056 0.00065 0.00065 -0.00109 -0.00113 -0.00118 -0.00131 -0.00135 -0.00140 0.00003 0.00017 0.00008 -0.00027 -0.00014 -0.00022 -0.00012 0.00001 -0.00007 -0.00044 -0.00052 -0.00043 -0.00013 -0.00021 -0.00012 -0.00034 -0.00042 -0.00033 -0.00075 -0.00082 -0.00077 -0.00084 -0.00063 -0.00071 -0.00061 -0.00054 -0.00059 -0.00055 -0.00047 -0.00052 -0.00049 -0.00042 -0.00047 -0.00064 -0.00065 -0.00060 -0.00056 -0.00057 -0.00052 -0.00062 -0.00063 -0.00058 -0.00014 -0.00004 -0.00006 0.00003 0.00013 0.00020 0.00006 0.00013 0.00002 0.00002 -0.00007 -0.00008 -0.00003 -0.00005 -0.00010 -0.00012 0.00001 0.00003 0.00002 0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00242 0.00238 0.00243 0.00244 0.00241 0.00246 2.75639 1.92114 2.82539 2.82839 1.94870 2.98493 2.91136 2.09045 2.87344 2.10881 2.91804 2.91391 2.10970 2.67568 2.67705 2.08680 2.09379 2.08933 2.08924 2.08831 2.08709 2.09202 2.08627 2.08960 2.67007 2.07470 2.66639 2.06905 2.67986 2.07355 2.68332 2.07405 2.87191 2.08737 2.08711 2.09344 1.77387 2.04413 1.93236 1.93440 1.86779 1.98030 1.86587 1.97117 1.86203 1.91009 1.87015 1.92342 1.92486 1.96248 1.87622 1.90601 1.92754 1.89618 1.92302 1.93824 1.89015 1.88845 2.11364 2.10169 2.06762 1.93771 1.93466 1.93579 1.88148 1.88517 1.88697 1.92634 1.92296 1.95171 1.89721 1.88278 1.88122 1.94571 1.93060 1.92392 1.88158 1.89150 1.88886 2.10858 2.08855 2.08590 2.10457 2.06581 2.11192 2.11207 2.08745 2.08360 2.11660 2.08609 2.08043 2.05670 2.11404 2.11243 1.94538 1.94665 1.94050 1.88472 1.87084 1.87215 0.51544 2.65583 -1.52166 2.50241 -1.59470 0.51260 -1.54009 0.64598 2.75328 -1.33746 2.81594 0.74996 2.70603 0.57624 -1.48974 -0.67241 -2.78833 1.39650 -2.86398 1.30329 -0.79507 1.32000 -0.79592 -2.89428 3.12068 -1.07179 1.02457 -1.03297 1.05775 -3.12908 1.03851 3.12922 -1.05761 2.58219 -0.58276 -1.61583 1.50240 0.46522 -2.69973 3.08302 -1.10477 0.98700 -1.09533 1.00005 3.09183 0.97587 3.07125 -1.12016 -1.07867 3.11110 1.02276 3.08125 0.98783 -1.10050 1.00903 -1.08439 3.11046 3.10023 -0.06012 -0.01845 3.10438 -3.10395 0.08216 0.01489 -3.08219 0.00507 3.13355 -3.11779 0.01070 0.00210 -3.12762 3.09799 -0.03173 0.01185 -3.12485 -3.11666 0.02982 -0.01543 3.12128 3.11433 -0.03214 -2.59107 -0.48294 1.60584 0.55556 2.66369 -1.53071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.004460 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.750634e-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 R34 R35 R36 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 4 31 3 5 18 4 7 16 6 17 8 9 19 10 11 20 21 22 23 24 25 26 27 28 12 29 13 30 14 32 14 33 15 34 35 36 1.4585 1.0167 1.4952 1.4967 1.0312 1.5796 1.5406 1.1062 1.5205 1.116 1.5442 1.542 1.1164 1.416 1.4166 1.1043 1.108 1.1056 1.1056 1.1051 1.1044 1.1071 1.104 1.1058 1.4129 1.0979 1.411 1.0949 1.4181 1.0973 1.4199 1.0975 1.5197 1.1046 1.1044 1.1078 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 4 3 3 5 2 2 2 4 4 7 1 1 1 3 3 6 2 2 2 8 8 9 4 4 10 3 3 3 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 14 14 14 34 34 35 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 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 31 5 18 18 4 7 16 7 16 16 3 6 17 6 17 17 8 9 19 9 19 19 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 14 32 32 14 33 33 13 15 15 34 35 36 35 36 36 101.6426 117.1244 110.7093 110.8258 107.0049 113.4511 106.9166 112.9487 106.6913 109.4404 107.1464 110.2104 110.2899 112.4472 107.4921 109.2041 110.4483 108.6371 110.1832 111.0497 108.2964 108.1995 121.0972 120.4255 118.4643 111.0251 110.8479 110.9077 107.8036 108.0139 108.1139 110.3653 110.1781 111.8286 108.7014 107.8774 107.7861 111.4813 110.614 110.2294 107.8067 108.3744 108.2282 120.8144 119.6609 119.516 120.584 118.361 121.005 121.0115 119.6049 119.3793 121.2733 119.5236 119.1997 117.8403 121.1228 121.0363 111.4614 111.5347 111.1822 107.9887 107.1925 107.2645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 31 31 31 5 5 5 18 18 18 3 3 3 18 18 18 2 2 2 7 7 7 16 16 16 2 2 2 4 4 4 16 16 16 1 1 3 3 17 17 2 2 2 9 9 9 19 19 19 2 2 2 8 8 8 19 19 19 4 4 11 11 4 4 10 10 6 6 29 29 6 6 30 30 10 10 32 32 11 11 33 33 12 12 12 13 13 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 3 6 17 4 7 16 4 7 16 8 9 19 8 9 19 1 6 17 1 6 17 1 6 17 20 21 22 20 21 22 20 21 22 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 14 32 14 32 14 33 14 33 13 15 13 15 12 15 12 15 34 35 36 34 35 29.5391 152.1811 -87.168 143.3585 -91.394 29.3456 -88.273 36.9745 157.7141 -76.5685 161.4061 43.0369 155.1188 33.0933 -85.2758 -38.5279 -159.7688 80.0091 -164.0784 74.6807 -45.5414 75.6373 -45.6037 -165.8258 178.8266 -61.3792 58.7279 -59.1773 60.6169 -179.276 59.5213 179.3155 -60.5774 147.9915 -33.3425 -92.5364 86.1296 26.6912 -154.6428 176.6794 -63.268 56.5848 -62.7267 57.3258 177.1787 55.9412 175.9937 -64.1534 -61.7666 178.29 58.6342 176.5748 56.6314 -63.0243 57.8486 -62.0948 178.2494 177.6381 -3.4424 -1.0535 177.8661 -177.851 4.6956 0.8497 -176.6037 0.289 179.5383 -178.6321 0.6172 0.1221 -179.1971 177.5075 -1.8116 0.6788 -179.0425 -178.5722 1.7065 -0.8837 178.8379 178.4376 -1.8408 -148.5959 -27.8072 91.8685 31.6917 152.4804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 186.14519999999993 AuxInfo=1/0/N:8,9,15,7,12,13,10,11,5,14,3,6,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36ONCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s3;s5;s5;s6;s6;s10;s11;s12s13;s14;s3;s4;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854438 0.000000 2.438624 1.468304 0.000000 1.430286 2.463213 1.545350 0.000000 4.175588 1.452509 2.400318 3.762270 0.000000 2.363640 3.830185 2.561115 1.513867 4.957729 0.000000 3.804405 2.425441 1.529854 2.558203 2.831382 3.096637 0.000000 4.452703 2.444514 2.866751 4.249870 1.526190 5.200683 3.478259 0.000000 5.080656 2.431464 3.746733 4.893031 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13229 0.85949 0.94208 0.91216 1.10912 1.30624 1.04969 0.30927 0.49332 0.32012 1.15936 0.83089 0.83353 0.79299 0.91965 0.94177 1.19617 0.08679 0.13100 0.40211 1.17432 0.81404 0.73241 0.55168 0.81022 0.90594 0.89619 -0.01542 0.11008 0.15446 1.17437 0.81386 0.73749 0.64258 0.90890 0.91762 0.75291 0.14183 0.20443 0.01278 1.17430 0.81417 0.73424 0.51117 0.84455 0.84518 0.92650 -0.00789 0.04274 0.14466 1.17431 0.81389 0.75786 0.34530 0.90116 0.88614 0.84043 -0.16338 -0.17510 0.03025 1.17419 0.81429 0.72337 0.68343 0.93645 0.92001 0.87707 0.26863 0.22821 0.13632 1.17422 0.81429 0.72771 0.67531 0.92487 0.89340 0.90912 0.22706 0.17641 0.20411 1.17422 0.81423 0.72640 0.68602 0.88322 0.91190 0.92867 0.15808 0.21509 0.23311 1.17434 0.81398 0.75215 0.54239 0.92280 0.89166 0.82763 0.11354 0.23000 0.21989 1.17432 0.81395 0.75282 0.52349 0.93089 0.88590 0.82747 0.12722 0.13320 0.20572 1.17435 0.81400 0.75073 0.53516 0.92494 0.88342 0.82839 0.16849 0.11486 0.21721 1.17435 0.81399 0.75003 0.54660 0.91888 0.89032 0.82739 0.07970 0.21523 0.20896 1.17437 0.81401 0.76006 0.35243 0.90451 0.87865 0.81983 -0.12113 -0.09497 0.05194 1.17415 0.81429 0.72571 0.71473 0.88995 0.93178 0.93327 0.15897 0.23391 0.23803 0.52396 0.21641 0.52581 0.28675 0.51399 0.25055 0.52716 0.26930 0.51350 0.23097 0.51401 0.27909 0.51614 0.25459 0.51396 0.26830 0.51056 0.25036 0.51774 0.26139 0.51626 0.27872 0.51466 0.27390 0.51233 0.26015 0.52151 0.23985 0.52052 0.23327 0.49125 0.16454 0.52140 0.24288 0.52134 0.24335 0.51416 0.26089 0.51415 0.26124 0.51240 0.25321 -1.0096 0.7458 -2.5736 2.8633 -82.1388 -88.4878 -96.3554 2.5516 0.2491 6.3600 6.8552 0.5062 -7.3614 2.5516 0.2491 6.3600 54.7780 -15.4575 5.8676 7.6261 2.6940 -9.3806 6.8362 -0.6551 -0.9387 8.0104 -5119.1725 -620.1347 -504.9084 -15.8453 -3.3940 20.5114 3.5411 -12.3112 -2.6091 -949.4251 -957.2375 -177.0738 23.6426 -1.9776 15.0566 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 0 0 0 186.14519999999993 AuxInfo=1/0/N:8,9,15,7,12,13,10,11,5,14,3,6,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36ONCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s3;s5;s5;s6;s6;s10;s11;s12s13;s14;s3;s4;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618374 0.000000 2.445544 1.495180 0.000000 1.458510 2.472246 1.579569 0.000000 3.731629 1.496704 2.552696 3.775205 0.000000 2.443685 3.812707 2.577062 1.520540 4.921318 0.000000 3.817195 2.538185 1.540591 2.601175 3.413418 3.249056 0.000000 3.702795 2.497911 3.218186 4.128136 1.544197 5.027837 4.409888 0.000000 4.712855 2.468364 3.837511 4.917450 1.541959 6.231801 4.507627 2.544141 0.000000 3.708366 4.800891 3.450946 2.557536 5.973638 1.415953 3.523238 6.274041 7.250880 0.000000 2.844206 4.492325 3.384411 2.549592 5.320070 1.416595 4.292007 5.008144 6.716565 2.433859 0.000000 4.855138 6.076571 4.669627 3.857570 7.132587 2.459840 4.681926 7.276500 8.492448 1.412889 2.815155 0.000000 4.228818 5.834299 4.619030 3.848899 6.594534 2.455942 5.283175 6.218520 8.040413 2.809591 1.410998 2.430657 0.000000 5.091200 6.538041 5.173976 4.388857 7.423580 2.868876 5.468351 7.273792 8.864110 2.464152 2.467222 1.418150 1.419914 0.000000 6.571249 8.017511 6.635014 5.908146 8.831992 4.388478 6.834622 8.606811 10.303039 3.860517 3.861339 2.559043 2.559473 1.519738 0.000000 2.783654 2.102820 1.106222 2.173131 2.585345 2.674701 2.175219 2.803876 4.083060 3.673303 3.036035 4.661859 4.177768 4.891449 6.274631 0.000000 2.121670 2.860482 2.190914 1.115970 4.322411 2.161886 2.712748 4.938838 5.239385 2.675138 3.422775 4.073367 4.594967 4.882910 6.378942 3.070451 0.000000 3.197142 1.031218 2.095103 2.918045 2.097854 4.348618 2.620146 3.365454 2.501072 5.143758 5.236277 6.495337 6.566819 7.133299 8.626887 2.949533 2.912905 0.000000 4.466716 2.153956 2.720736 4.199715 1.116414 5.161985 3.153379 2.171023 2.167795 6.061703 5.579667 7.137776 6.733429 7.452939 8.794279 2.590249 4.748375 2.629919 0.000000 4.228952 3.490153 2.193986 2.856196 4.340095 2.956249 1.104276 5.133890 5.547079 2.879964 3.981153 3.849251 4.728422 4.693170 5.968615 2.524423 3.003675 3.674897 4.005943 0.000000 4.070090 2.827294 2.194547 2.866444 3.905493 3.697448 1.107990 5.075392 4.711212 3.791968 4.931021 5.049281 5.950038 6.023089 7.405665 3.102365 2.528061 2.506503 3.788869 1.787531 0.000000 4.621057 2.806996 2.193525 3.562953 3.212071 4.214458 1.105632 4.327565 4.217558 4.521342 5.095054 5.570667 6.044895 6.270496 7.566184 2.530159 3.755958 2.862757 2.625499 1.788011 1.792151 0.000000 4.796706 3.457545 4.173975 5.195851 2.189764 6.019182 5.205133 1.105571 2.818226 7.237999 5.903374 8.173513 7.020141 8.097129 9.358921 3.656700 6.010619 4.230575 2.482538 5.912344 5.914548 4.929623 0.000000 3.437937 2.779932 3.675226 4.229332 2.187012 5.215353 5.027322 1.105087 2.771584 6.545265 5.149489 7.583710 6.417722 7.551653 8.910994 3.431854 4.988067 3.570733 3.093959 5.776784 5.556452 5.111836 1.796380 0.000000 3.412317 2.751993 2.930844 3.727176 2.207390 4.332583 4.177741 1.104422 3.516068 5.589752 4.121336 6.458517 5.240309 6.330161 7.608578 2.205780 4.694714 3.753584 2.557671 4.694395 4.995934 4.206753 1.786531 1.785103 0.000000 5.193440 2.752116 4.043084 5.171374 2.203050 6.531939 4.364747 3.515973 1.107055 7.387512 7.210375 8.677195 8.525922 9.207852 10.659335 4.486064 5.291061 2.380319 2.508989 5.451389 4.365703 3.993345 3.815806 3.809350 4.380022 0.000000 5.608090 3.436823 4.698053 5.858908 2.189778 7.086925 5.333384 2.771851 1.103999 8.138239 7.440739 9.319192 8.716660 9.599189 10.992630 4.751487 6.269922 3.571235 2.522321 6.328656 5.638059 4.888927 2.593008 3.076737 3.807930 1.786586 0.000000 4.473133 2.707142 4.187159 4.955089 2.186202 6.345838 5.060689 2.818170 1.105761 7.438744 6.803264 8.715691 8.178909 9.065975 10.534545 4.519387 5.220872 2.697066 3.093150 6.098356 5.156496 4.975335 3.222370 2.591774 3.816789 1.794445 1.790317 0.000000 4.058196 4.819557 3.559786 2.767387 6.098346 2.179189 3.291043 6.646821 7.241752 1.097885 3.431589 2.174866 3.907167 3.452252 4.732890 4.051935 2.454503 4.941506 6.163359 2.692960 3.257560 4.323620 7.629435 6.927466 6.102865 7.217478 8.189338 7.440274 0.000000 2.493892 4.240415 3.431326 2.730516 4.893398 2.163118 4.632684 4.321936 6.244403 3.419419 1.094892 3.909215 2.186616 3.461889 4.744684 2.961704 3.737029 5.093779 5.286296 4.547287 5.308695 5.336678 5.190423 4.336374 3.438652 6.877942 6.897936 6.247227 4.327398 0.000000 1.016663 1.873078 2.277867 1.938901 2.901414 3.214422 3.702269 2.993932 3.738930 4.448926 3.652652 5.665692 5.061996 5.944463 7.433047 2.690660 2.487845 2.466606 3.770120 4.350403 3.929914 4.334329 4.089647 2.678440 2.982261 4.256763 4.646227 3.456813 4.678907 3.197883 0.000000 5.815929 6.906983 5.488121 4.731482 7.997727 3.448655 5.251481 8.253436 9.322724 2.175327 3.912303 1.097277 3.428284 2.177609 2.763772 5.561189 4.764528 7.223416 7.937228 4.327384 5.496657 6.109960 9.143390 8.594755 7.461865 9.414358 10.168982 9.579074 2.495874 5.006090 6.605354 0.000000 4.867809 6.526981 5.414390 4.721412 7.129888 3.445473 6.189408 6.533442 8.581400 3.906966 2.172964 3.427013 1.097538 2.177453 2.760666 4.829321 5.549352 7.341250 7.283190 5.675833 6.923545 6.870788 7.237408 6.691777 5.503051 9.168163 9.169775 8.696966 5.004403 2.516070 5.666204 4.338118 0.000000 6.849583 8.512097 7.211217 6.403420 9.278395 4.905695 7.597634 8.886576 10.746199 4.608010 4.120434 3.423444 2.731789 2.181293 1.104572 6.785281 6.948630 9.186531 9.318655 6.810756 8.197677 8.336585 9.614515 9.103344 7.862953 11.192938 11.404822 10.908579 5.551421 4.831737 7.742099 3.744104 2.528531 0.000000 7.155091 8.626705 7.223402 6.407987 9.551377 4.908423 7.284127 9.444628 10.985804 4.112568 4.620659 2.718206 3.437076 2.182115 1.104449 6.996490 6.710172 9.141436 9.515761 6.369694 7.727961 8.066172 10.244683 9.732501 8.487715 11.264279 11.733628 11.202547 4.805651 5.574978 8.046104 2.505590 3.761500 1.787007 0.000000 7.119941 8.279950 6.861125 6.372421 8.962530 4.888880 6.940004 8.736084 10.471406 4.370942 4.350152 3.108246 3.079986 2.180251 1.107803 6.390991 6.906277 8.916654 8.795076 6.013971 7.605151 7.539464 9.396023 9.158514 7.707131 10.819289 11.089763 10.806872 5.210459 5.194834 7.901009 3.231376 3.179676 1.780642 1.781368 0.000000 1.3820791 0.2556538 0.2420258 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 7953 LenP2D= 25979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.12D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.696320239376 -636.814987210779 -0.118666971403 -637.056902524043 -0.241915313263 -637.063394297432 -0.006491773389 -637.067707531164 -0.004313233732 -637.067904755454 -0.000197224290 -637.067920599926 -0.000015844472 -637.067923520698 -0.000002920772 -637.068025918154 -0.000102397457 -637.068026202990 -0.000000284835 -637.068026162712 0.000000040277 -637.068026264089 -0.000000101376 -637.068026268170 -0.000000004082 -637.068026268316 -0.000000000145 -637.068026268365 -0.000000000049 -637.068026268 15 6.347957833172e+02 -3.506616984586e+03 1.222644872912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.97204309e-01 2.93434039e-01 -1.01251517e+00 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 8 7 6 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 1 1 0.011597246 -0.000846662 0.025534851 0.005583156 -0.003037740 0.020194659 0.010204606 -0.010203219 -0.016087253 0.002631523 0.004290291 -0.006686397 -0.025628144 0.002112552 0.009684657 -0.036511903 -0.013907290 -0.002121260 0.021537903 0.008928897 -0.007121956 -0.006035757 0.009530984 0.000668451 -0.005877398 -0.001531169 0.004631412 0.010197187 -0.006257857 -0.009045920 0.005864800 0.016153219 0.008445601 0.000803973 -0.008208089 -0.006303745 -0.006232906 0.006374119 0.006197420 0.014354093 0.002906272 0.000112274 0.008841260 0.000924492 0.002161093 -0.001590614 0.002843254 0.005071724 -0.000214758 -0.005626488 -0.014239117 -0.000472845 -0.010056617 -0.006070248 0.003834733 0.006362409 -0.011604355 0.007665759 0.000850423 -0.001636328 -0.003410843 -0.005555624 -0.003063999 -0.005508691 0.003338096 -0.000894825 -0.005589676 0.002923779 -0.001552694 0.001995774 -0.004187103 0.004352390 0.006081193 0.003287204 -0.000749210 -0.000723023 -0.006500639 -0.004262639 -0.004230450 0.004054922 -0.002421633 0.000098485 -0.002104482 0.005955945 -0.004334165 -0.005704325 -0.001779952 -0.006213220 0.000148472 0.003425874 -0.020489783 -0.001546590 0.004396377 0.006286575 -0.002058412 -0.002622367 0.004023393 0.005042092 0.002704003 0.002248784 0.005084089 0.003247503 0.004703014 -0.003268181 -0.003078527 0.004510720 0.005444919 -0.005441808 0.036511903 0.008493481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -637.094677629899 -637.094702724326 -0.000025094427 -637.094702209172 0.000000515154 -637.094702950790 -0.000000741618 -637.094702959443 -0.000000008653 -637.094702963554 -0.000000004111 -637.094702963800 -0.000000000245 -637.094702963802 -0.000000000002 -637.094702963809 -0.000000000007 -637.094702964 9 6.337059264083e+02 -3.477141247481e+03 1.208608077737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 V V V V V V V V V V -18.722865 -13.997365 -9.939887 -9.937708 -9.932934 -9.905324 -9.898788 -9.894753 -9.893948 -9.893484 -9.891606 -9.891302 -9.888366 -9.885713 -9.885178 -0.903757 -0.830798 -0.767739 -0.718460 -0.696472 -0.662314 -0.660973 -0.626529 -0.624581 -0.582871 -0.542082 -0.536651 -0.524346 -0.500571 -0.449999 -0.437036 -0.426042 -0.417069 -0.406692 -0.392602 -0.391045 -0.376667 -0.364698 -0.361654 -0.358803 -0.355703 -0.348704 -0.346174 -0.336935 -0.328189 -0.321482 -0.310510 -0.308200 -0.298888 -0.296292 -0.289618 -0.282880 -0.253700 -0.213920 -0.208218 -0.197632 -0.183266 -0.027150 -0.025054 0.058381 0.081447 0.086233 0.090720 0.098409 0.099311 0.107332 0.114684 0.116248 0.119584 0.125886 0.136173 0.141187 0.143037 0.157119 0.158894 0.163260 0.164989 0.167812 0.173727 0.174519 0.180621 0.182985 0.187081 0.197202 0.202612 0.205132 0.216438 0.221578 0.226579 0.233192 0.236151 0.255736 0.260577 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15.955037 15.954952 15.956417 15.954399 15.956219 15.956656 2.372078 1.817954 1.497253 1.469827 1.522153 1.530987 1.582659 1.486706 1.349807 1.578668 1.450961 1.447452 1.331453 1.394380 1.077955 1.197043 1.351393 1.253074 1.162596 1.146638 1.349670 1.224083 0.929601 1.194572 1.192595 1.172013 1.323944 1.080053 1.136978 1.217502 1.284986 1.132975 1.221256 1.274996 1.155900 1.549915 1.399249 2.003792 1.135321 1.423072 1.982923 1.845024 1.354059 1.483221 1.248275 1.394486 1.045983 1.150070 1.085124 1.377417 1.114027 1.355108 1.126970 1.295473 1.285507 1.262903 1.077264 1.525654 1.118028 1.060744 1.201665 1.285074 1.171087 1.203111 1.036344 1.176868 1.152417 1.156238 1.078083 1.286477 1.179467 1.387128 1.249438 1.507327 1.725682 1.482389 1.457918 1.364813 1.390440 1.284660 1.444792 1.421901 1.496039 1.551316 1.543416 1.294535 1.575868 1.580730 1.674790 1.491051 1.351518 1.770454 1.900214 1.884093 2.426675 1.848208 2.205692 2.400262 1.925960 1.982410 1.968307 2.090683 1.978008 1.966857 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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|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|V|V|V|V|V|V|V|V|V|V -18.72286 -13.99737 -9.93989 -9.93771 -9.93293 -9.90532 -9.89879 -9.89475 -9.89395 -9.89348 -9.89161 -9.89130 -9.88837 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13235 0.85943 0.94157 0.93556 1.06546 1.33088 1.04110 0.27588 0.53225 0.35436 1.15938 0.83100 0.82531 0.79889 0.91224 0.94315 1.18072 0.12629 0.16404 0.47224 1.17441 0.81407 0.73453 0.55424 0.77970 0.92347 0.86934 0.00783 0.17747 0.08974 1.17443 0.81396 0.73623 0.62699 0.87917 0.92098 0.75191 0.07090 0.19568 0.03792 1.17442 0.81420 0.73579 0.53152 0.82982 0.82397 0.91092 0.01037 0.05731 0.13912 1.17439 0.81394 0.75618 0.40134 0.88950 0.84087 0.85858 -0.13253 -0.02829 -0.04674 1.17424 0.81432 0.72380 0.69532 0.93026 0.91298 0.86934 0.25649 0.21214 0.14466 1.17427 0.81432 0.72768 0.67563 0.92145 0.90079 0.88229 0.22297 0.18797 0.15612 1.17425 0.81431 0.72481 0.69853 0.87332 0.91326 0.92183 0.14923 0.22697 0.21858 1.17438 0.81403 0.75043 0.54834 0.90405 0.85610 0.85476 0.09182 0.23520 0.20681 1.17439 0.81399 0.75206 0.55591 0.91450 0.83069 0.86639 0.12596 0.16214 0.19288 1.17439 0.81405 0.75043 0.54878 0.90886 0.84756 0.85480 0.16130 0.14511 0.19318 1.17440 0.81404 0.75048 0.55286 0.90306 0.84898 0.85831 0.07430 0.22633 0.18005 1.17443 0.81407 0.75767 0.39378 0.88403 0.83703 0.84783 -0.10502 -0.00025 -0.04061 1.17420 0.81432 0.72370 0.72831 0.87978 0.92036 0.92873 0.16427 0.22995 0.24578 0.51728 0.24220 0.51680 0.29833 0.50328 0.22782 0.51675 0.28692 0.50915 0.23520 0.50944 0.28789 0.50989 0.26841 0.51000 0.28202 0.50868 0.27241 0.51171 0.26302 0.51091 0.27851 0.50976 0.26912 0.50812 0.26732 0.51660 0.25720 0.51169 0.22155 0.46003 0.18100 0.51688 0.25747 0.51657 0.25924 0.51008 0.26510 0.51044 0.26660 0.50737 0.26089 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 34 35 36 O N C 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 H H -0.468842 -0.413250 -0.124805 -0.208167 -0.027422 0.472748 -0.733551 -0.663481 -0.715098 -0.435926 -0.388916 -0.398462 -0.382824 0.437047 -0.809400 0.240512 0.184875 0.268902 0.196327 0.255650 0.202679 0.221699 0.207981 0.218908 0.225265 0.210574 0.221122 0.224559 0.226203 0.266754 0.358964 0.225652 0.224191 0.224820 0.222967 0.231743 0.00000 -8.18698650e-01 4.66270915e-01 -1.20859091e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0809 1.1851 -3.0719 3.8951 -76.6859 -91.4337 -95.6494 1.9761 1.1773 7.2594 11.2371 -3.5107 -7.7264 1.9761 1.1773 7.2594 25.0295 -16.8963 4.0953 7.2932 6.6161 -6.0960 12.6606 0.5489 -3.1801 4.9682 -4939.1536 -573.5081 -695.5962 -27.0727 -24.8433 -39.6830 -70.8938 -1.1585 -70.2178 -937.2543 -967.9368 -205.6731 5.0055 7.2598 -8.7875 0 -637.094703 4.033E-9 1.694E-5 8.3544996,-2.6101439,-5.7443557,1.4691697,0.8752642,5.3971638 C01 [X(C13H21N1O1)] -0.8186987 0.4662709 -1.2085909 @ -0.000031074 -0.000006706 0.000014056 0.000007719 0.000044494 -0.000027611 -0.000053603 -0.000025071 -0.000019101 -0.000028025 -0.000014449 0.000007885 0.000013620 -0.000020986 0.000008352 0.000044466 0.000000752 -0.000031123 0.000011535 -0.000018913 0.000006710 -0.000013958 -0.000009138 -0.000009682 -0.000009561 0.000002782 -0.000002676 -0.000051625 -0.000014245 0.000017235 0.000016510 0.000030743 0.000039835 0.000029923 0.000010471 0.000026672 -0.000020437 0.000022503 -0.000011838 0.000000608 -0.000029756 -0.000026484 0.000001755 0.000012597 -0.000009485 -0.000002421 -0.000000820 0.000005419 0.000014499 0.000000600 0.000016679 0.000005360 -0.000001129 0.000028882 0.000000779 0.000002223 -0.000008957 -0.000002597 -0.000002635 0.000001073 0.000004084 0.000000645 -0.000002649 -0.000001869 -0.000003153 0.000001880 0.000002793 0.000004103 -0.000004422 -0.000003981 0.000002658 -0.000003161 0.000007677 0.000007497 -0.000012127 0.000003707 -0.000002148 0.000003506 -0.000002050 -0.000001812 -0.000002722 -0.000003447 -0.000002835 0.000000232 0.000012223 -0.000001340 0.000004643 -0.000010086 0.000002440 -0.000012464 0.000060743 0.000006128 -0.000003937 -0.000002681 -0.000004612 0.000003133 0.000001913 0.000005190 -0.000001832 0.000008694 -0.000005689 0.000006508 -0.000003441 0.000002039 -0.000014247 -0.000007752 0.000007572 0.000011820 186.14519999999993 AuxInfo=1/0/N:8,9,15,7,12,13,10,11,5,14,3,6,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36ONCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s3;s5;s5;s6;s6;s10;s11;s12s13;s14;s3;s4;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000166842 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:8,9,15,7,12,13,10,11,5,14,3,6,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36ONCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s3;s5;s5;s6;s6;s10;s11;s12s13;s14;s3;s4;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13958.inp" -scrdir="/scratch/" chk=000166842-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000166842 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 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 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 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 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| 0.000265 0.000058 0.065242 0.028851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.500673e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 997.7325675319 192 444 192 57 57 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 36 36 36 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 0 0 0 186.14519999999993 AuxInfo=1/0/N:8,9,15,7,12,13,10,11,5,14,3,6,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36ONCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s3;s5;s5;s6;s6;s10;s11;s12s13;s14;s3;s4;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.618373 0.000000 2.445544 1.495179 0.000000 1.458510 2.472245 1.579569 0.000000 3.731629 1.496704 2.552696 3.775205 0.000000 2.443685 3.812706 2.577061 1.520540 4.921318 0.000000 3.817194 2.538185 1.540591 2.601175 3.413418 3.249057 0.000000 3.702796 2.497911 3.218186 4.128136 1.544198 5.027837 4.409888 0.000000 4.712855 2.468364 3.837510 4.917450 1.541958 6.231801 4.507626 2.544140 0.000000 3.708365 4.800890 3.450946 2.557535 5.973637 1.415954 3.523238 6.274041 7.250879 0.000000 2.844206 4.492325 3.384411 2.549593 5.320070 1.416595 4.292008 5.008144 6.716565 2.433860 0.000000 4.855137 6.076571 4.669627 3.857570 7.132587 2.459840 4.681926 7.276499 8.492448 1.412889 2.815155 0.000000 4.228818 5.834299 4.619030 3.848900 6.594535 2.455941 5.283175 6.218521 8.040413 2.809591 1.410998 2.430656 0.000000 5.091199 6.538040 5.173976 4.388857 7.423580 2.868876 5.468351 7.273792 8.864110 2.464153 2.467222 1.418149 1.419913 0.000000 6.571249 8.017510 6.635014 5.908146 8.831992 4.388478 6.834622 8.606810 10.303039 3.860517 3.861339 2.559043 2.559472 1.519738 0.000000 2.783654 2.102819 1.106222 2.173131 2.585345 2.674701 2.175218 2.803876 4.083059 3.673303 3.036036 4.661859 4.177769 4.891449 6.274632 0.000000 2.121670 2.860481 2.190913 1.115969 4.322411 2.161886 2.712748 4.938837 5.239385 2.675137 3.422775 4.073367 4.594967 4.882909 6.378942 3.070450 0.000000 3.197141 1.031219 2.095103 2.918044 2.097854 4.348618 2.620145 3.365455 2.501072 5.143757 5.236277 6.495337 6.566819 7.133299 8.626887 2.949533 2.912905 0.000000 4.466716 2.153956 2.720736 4.199714 1.116413 5.161984 3.153378 2.171022 2.167795 6.061702 5.579666 7.137775 6.733429 7.452939 8.794279 2.590248 4.748375 2.629919 0.000000 4.228952 3.490153 2.193986 2.856195 4.340095 2.956249 1.104277 5.133889 5.547079 2.879963 3.981153 3.849251 4.728422 4.693170 5.968615 2.524422 3.003675 3.674897 4.005942 0.000000 4.070090 2.827294 2.194548 2.866444 3.905492 3.697449 1.107991 5.075392 4.711212 3.791968 4.931022 5.049282 5.950038 6.023090 7.405666 3.102365 2.528061 2.506503 3.788869 1.787531 0.000000 4.621057 2.806996 2.193526 3.562953 3.212070 4.214458 1.105632 4.327565 4.217558 4.521342 5.095054 5.570667 6.044895 6.270496 7.566184 2.530158 3.755958 2.862757 2.625499 1.788010 1.792151 0.000000 4.796706 3.457545 4.173975 5.195851 2.189765 6.019181 5.205132 1.105570 2.818226 7.237998 5.903373 8.173512 7.020141 8.097129 9.358921 3.656700 6.010618 4.230575 2.482538 5.912343 5.914548 4.929623 0.000000 3.437937 2.779932 3.675226 4.229333 2.187013 5.215353 5.027322 1.105088 2.771584 6.545265 5.149489 7.583710 6.417723 7.551654 8.910995 3.431855 4.988067 3.570733 3.093959 5.776784 5.556452 5.111837 1.796379 0.000000 3.412317 2.751993 2.930845 3.727177 2.207391 4.332583 4.177741 1.104422 3.516068 5.589752 4.121336 6.458516 5.240309 6.330161 7.608578 2.205780 4.694714 3.753584 2.557671 4.694395 4.995935 4.206753 1.786531 1.785104 0.000000 5.193439 2.752116 4.043084 5.171374 2.203049 6.531938 4.364746 3.515973 1.107055 7.387511 7.210375 8.677194 8.525922 9.207852 10.659335 4.486063 5.291061 2.380319 2.508990 5.451389 4.365703 3.993345 3.815807 3.809350 4.380023 0.000000 5.608090 3.436824 4.698054 5.858908 2.189778 7.086926 5.333383 2.771852 1.103999 8.138239 7.440739 9.319192 8.716661 9.599189 10.992630 4.751487 6.269922 3.571235 2.522321 6.328655 5.638059 4.888927 2.593009 3.076737 3.807930 1.786586 0.000000 4.473133 2.707142 4.187159 4.955089 2.186202 6.345838 5.060688 2.818170 1.105760 7.438744 6.803264 8.715691 8.178910 9.065975 10.534545 4.519387 5.220872 2.697066 3.093149 6.098356 5.156495 4.975336 3.222370 2.591773 3.816789 1.794444 1.790316 0.000000 4.058196 4.819557 3.559787 2.767387 6.098346 2.179189 3.291044 6.646821 7.241752 1.097884 3.431589 2.174866 3.907166 3.452252 4.732889 4.051935 2.454503 4.941507 6.163359 2.692961 3.257561 4.323620 7.629435 6.927466 6.102866 7.217478 8.189339 7.440274 0.000000 2.493892 4.240415 3.431327 2.730516 4.893399 2.163118 4.632684 4.321936 6.244403 3.419419 1.094892 3.909215 2.186616 3.461889 4.744684 2.961705 3.737028 5.093779 5.286297 4.547287 5.308696 5.336678 5.190423 4.336375 3.438652 6.877942 6.897937 6.247227 4.327398 0.000000 1.016664 1.873077 2.277867 1.938901 2.901413 3.214422 3.702268 2.993932 3.738929 4.448926 3.652652 5.665692 5.061996 5.944463 7.433048 2.690660 2.487844 2.466605 3.770119 4.350402 3.929914 4.334329 4.089647 2.678440 2.982261 4.256762 4.646227 3.456813 4.678907 3.197883 0.000000 5.815929 6.906982 5.488121 4.731482 7.997727 3.448656 5.251481 8.253436 9.322723 2.175327 3.912304 1.097277 3.428284 2.177609 2.763772 5.561189 4.764528 7.223416 7.937228 4.327384 5.496657 6.109960 9.143390 8.594756 7.461865 9.414358 10.168982 9.579075 2.495873 5.006091 6.605354 0.000000 4.867809 6.526980 5.414390 4.721413 7.129889 3.445473 6.189408 6.533442 8.581400 3.906967 2.172964 3.427013 1.097539 2.177453 2.760666 4.829322 5.549352 7.341250 7.283190 5.675833 6.923546 6.870789 7.237408 6.691778 5.503051 9.168163 9.169776 8.696966 5.004403 2.516070 5.666205 4.338119 0.000000 6.849583 8.512096 7.211217 6.403420 9.278395 4.905695 7.597634 8.886576 10.746199 4.608010 4.120434 3.423444 2.731788 2.181293 1.104572 6.785282 6.948629 9.186531 9.318654 6.810756 8.197678 8.336585 9.614515 9.103344 7.862953 11.192938 11.404823 10.908579 5.551421 4.831737 7.742099 3.744104 2.528531 0.000000 7.155091 8.626704 7.223402 6.407987 9.551378 4.908423 7.284127 9.444628 10.985804 4.112569 4.620659 2.718206 3.437076 2.182116 1.104449 6.996491 6.710172 9.141436 9.515761 6.369694 7.727961 8.066172 10.244683 9.732502 8.487715 11.264279 11.733628 11.202547 4.805650 5.574978 8.046104 2.505591 3.761500 1.787007 0.000000 7.119942 8.279949 6.861125 6.372422 8.962531 4.888881 6.940004 8.736084 10.471406 4.370943 4.350153 3.108246 3.079986 2.180252 1.107804 6.390992 6.906278 8.916654 8.795076 6.013971 7.605152 7.539465 9.396023 9.158515 7.707132 10.819290 11.089764 10.806872 5.210459 5.194835 7.901010 3.231376 3.179676 1.780643 1.781368 0.000000 C13H21NO 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 0 0 0 186.14519999999993 AuxInfo=1/0/N:8,9,15,7,12,13,10,11,5,14,3,6,4,2,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,12.3/rA:36ONCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4;s3;s5;s5;s6;s6;s10;s11;s12s13;s14;s3;s4;s2;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s1;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3820792 0.2556538 0.2420258 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= 8778 NPrTT= 43743 LenC2= 7953 LenP2D= 25979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.12D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -636.757921737933 -636.865412950935 -0.107491213002 -637.080364896132 -0.214951945196 -637.088505940229 -0.008141044098 -637.094399602628 -0.005893662399 -637.094672568218 -0.000272965590 -637.094689968494 -0.000017400276 -637.094693386542 -0.000003418048 -637.094680210084 0.000013176459 -637.094680527798 -0.000000317714 -637.094680512719 0.000000015079 -637.094680628667 -0.000000115948 -637.094680635784 -0.000000007117 -637.094680636153 -0.000000000369 -637.094680636179 -0.000000000025 -637.094680636175 0.000000000004 -637.094680636 16 6.337060768679e+02 -3.477141489895e+03 1.208608164859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257586. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.70D-15 1.00D-09 XBig12= 2.58D+02 7.02D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.70D-15 1.00D-09 XBig12= 6.16D+01 1.70D+00. 108 vectors produced by pass 2 Test12= 7.70D-15 1.00D-09 XBig12= 1.80D-01 5.40D-02. 108 vectors produced by pass 3 Test12= 7.70D-15 1.00D-09 XBig12= 3.25D-05 5.33D-04. 52 vectors produced by pass 4 Test12= 7.70D-15 1.00D-09 XBig12= 3.12D-09 4.30D-06. 3 vectors produced by pass 5 Test12= 7.70D-15 1.00D-09 XBig12= 1.33D-13 4.42D-08. 2 vectors produced by pass 6 Test12= 7.70D-15 1.00D-09 XBig12= 1.50D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.485 1.033 146.650 12.082 3.612 106.064 301.398 -1.985 278.477 32.346 10.558 180.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2075.699S 2017-09-10T00:25:42.000+02:00 -18.72287 -13.99737 -9.93988 -9.93771 -9.93293 -9.90532 -9.89879 -9.89475 -9.89394 -9.89348 -9.89160 -9.89129 -9.88837 -9.88572 -9.88517 -0.90376 -0.83080 -0.76774 -0.71846 -0.69647 -0.66231 -0.66097 -0.62653 -0.62457 -0.58287 -0.54208 -0.53665 -0.52435 -0.50057 -0.44999 -0.43704 -0.42604 -0.41707 -0.40669 -0.39260 -0.39104 -0.37667 -0.36470 -0.36165 -0.35881 -0.35569 -0.34870 -0.34617 -0.33693 -0.32819 -0.32148 -0.31051 -0.30820 -0.29888 -0.29629 -0.28962 -0.28288 -0.25370 -0.21392 -0.20822 -0.19764 -0.18327 -0.02715 -0.02505 0.05839 0.08145 0.08624 0.09073 0.09841 0.09931 0.10734 0.11469 0.11626 0.11959 0.12589 0.13618 0.14119 0.14304 0.15712 0.15890 0.16326 0.16498 0.16781 0.17373 0.17452 0.18062 0.18299 0.18709 0.19721 0.20261 0.20512 0.21644 0.22158 0.22658 0.23319 0.23615 0.25574 0.26058 0.27069 0.27376 0.28146 0.28309 0.29788 0.30638 0.31192 0.32480 0.33154 0.33604 0.34325 0.34830 0.36092 0.36788 0.37517 0.37658 0.38902 0.39337 0.39838 0.40971 0.41807 0.42019 0.42379 0.42930 0.44459 0.44838 0.45607 0.47098 0.47658 0.49402 0.51705 0.52414 0.53782 0.56350 0.57873 0.59678 0.63836 0.64819 0.65938 0.68564 0.69400 0.71609 0.73521 0.75564 0.77061 0.80494 0.82813 0.84573 0.87570 0.89406 0.90428 0.94193 0.95688 0.96531 0.96877 0.98032 1.00426 1.01019 1.02426 1.03180 1.05190 1.05612 1.06093 1.07310 1.08885 1.09223 1.09513 1.10950 1.12651 1.13877 1.14998 1.15677 1.18730 1.20068 1.23118 1.26644 1.27860 1.28235 1.36526 1.37594 1.41344 1.49214 1.51755 1.79431 22.33807 22.48858 22.53412 22.55879 22.59150 22.62001 22.62387 22.63184 22.66036 22.66522 22.69346 22.73081 22.80332 31.50869 41.58731 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 34 35 36 O N C 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 H H -0.468806 -0.413348 -0.124507 -0.208438 -0.027363 0.472807 -0.733599 -0.663388 -0.715105 -0.435959 -0.389009 -0.398452 -0.382752 0.437054 -0.809410 0.240468 0.184897 0.268919 0.196338 0.255651 0.202674 0.221705 0.207954 0.218874 0.225235 0.210566 0.221125 0.224559 0.226213 0.266756 0.358980 0.225637 0.224187 0.224823 0.222969 0.231744 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 15 O N C C C C C C C C C C C C C -0.109826 -0.144429 0.115961 -0.023541 0.168974 0.472807 -0.053569 -0.011326 -0.058855 -0.209745 -0.122252 -0.172815 -0.158565 0.437054 -0.129874 0.00000 8.05667723e-01 6.90507923e-01 -1.10534940e+00 2.04484722e+02 1.03322108e+00 1.46650459e+02 1.20823185e+01 3.61225237e+00 1.06063630e+02 -20.5279 -15.0586 -7.3967 -2.0217 -0.0005 -0.0004 0.0005 20.1893 29.3998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2046 19.9722 28.4830 45.1586 56.9989 89.5819 151.1066 184.8710 192.6193 202.4320 235.2958 240.0051 244.6423 292.0116 328.7188 340.6894 369.3071 384.3289 406.3916 409.1242 444.8609 475.7396 523.4238 544.4183 573.7440 637.5626 680.9070 727.1531 758.6885 809.4978 813.8461 833.8270 845.1439 857.5407 877.2446 901.2192 916.3092 951.9530 954.4770 979.0361 982.8846 985.1282 1010.8004 1020.6926 1046.4583 1064.5181 1088.4359 1114.4649 1122.1559 1144.0488 1163.4673 1180.1501 1184.8696 1209.5142 1220.5474 1236.1205 1281.7601 1293.9752 1304.8316 1318.1202 1332.6332 1347.0782 1378.9133 1380.2215 1387.2765 1394.4929 1395.9777 1401.3186 1408.1648 1441.8488 1464.6713 1466.8840 1466.9952 1472.1328 1473.2937 1475.9810 1482.7930 1487.1601 1508.5620 1585.3736 1625.4153 2891.9104 2897.3203 2970.9117 2972.0344 2975.1938 2982.1948 3021.2483 3052.8519 3065.3672 3067.7084 3079.7672 3081.1731 3082.1389 3084.3542 3090.2517 3104.9150 3115.6779 3130.7264 3132.7989 3157.3794 3413.6916 1.0164 3.4292 2.8091 3.2170 4.0953 3.5880 3.4181 4.2265 2.9767 1.0597 2.1401 1.2881 1.0988 4.0858 2.8193 2.9671 2.6995 2.9927 2.7187 2.8952 2.3583 2.2603 3.7694 2.8633 4.3950 6.9190 1.7914 3.1742 3.3465 2.7064 1.4275 1.3866 2.4565 1.2843 1.6671 1.6799 1.1961 1.4247 1.3349 1.8984 1.4005 1.6049 3.4557 3.9407 1.5560 2.2465 2.4567 1.7578 1.4617 2.1727 2.0151 1.6586 1.3228 2.5612 2.6977 1.3436 1.2538 1.2812 1.2354 1.2732 1.3985 1.3309 2.8555 1.3706 1.2391 1.2241 1.2268 2.0442 1.8812 1.2102 1.0504 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