Gaussian 09 GINC-KIMIK2081 CBGUSER 000032400 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.16719999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,10,3,6,7,5,11,2,9,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3/rA:31NC3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s3;s4;s2;s7;s8s9;s9;s11;s11;s12;s13;s14s15;s3;s3;s5;s5;s6;s6;s1;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26551.inp" -scrdir="/scratch/" chk=000032400.chk nprocshared=4 mem=3GB #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 000032400 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 14 12 12 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 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 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 2 0 0 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 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 5 6 23 3 4 8 6 17 18 5 7 19 20 21 22 9 24 10 25 10 11 26 12 13 14 27 15 28 16 29 16 30 31 1.4675 1.4624 1.0197 1.5075 1.4062 1.4007 1.5299 1.0974 1.0964 1.5091 1.4013 1.0972 1.0959 1.0955 1.0975 1.3947 1.0886 1.3946 1.087 1.3932 1.4468 1.0875 1.3949 1.3948 1.395 1.0875 1.395 1.0874 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 3 4 2 2 2 6 6 17 2 2 5 1 1 1 4 4 19 1 1 1 3 3 21 4 4 9 2 2 10 7 7 10 8 8 9 9 9 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 23 23 4 8 8 6 17 18 17 18 18 5 7 7 4 19 20 19 20 20 3 21 22 21 22 22 9 24 24 10 25 25 10 11 11 9 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 110.4968 109.0311 109.5516 120.1921 120.0817 119.6673 112.6098 108.0869 109.8587 109.5374 108.8334 107.8006 120.4838 119.5172 119.9329 113.6112 109.7037 107.7139 108.6844 109.2684 107.6966 110.2236 109.4605 110.2508 109.1469 110.742 106.947 120.3638 119.3704 120.2657 120.3233 120.3164 119.3603 120.0635 119.9856 119.9509 120.0448 119.0022 120.953 120.0121 119.9854 120.0024 119.9974 120.9478 119.0549 119.9963 120.9528 119.0509 120.0002 120.0088 119.991 120.0026 120.0044 119.993 120.0011 119.996 120.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 23 23 23 5 5 5 23 23 23 4 4 4 8 8 8 3 3 8 8 3 3 4 4 2 2 2 17 17 17 18 18 18 2 2 2 7 7 7 2 2 5 5 4 4 24 24 2 2 25 25 7 7 11 11 7 7 10 10 9 9 13 13 9 9 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 19 20 4 19 20 3 21 22 3 21 22 6 17 18 6 17 18 5 7 5 7 10 25 10 25 1 21 22 1 21 22 1 21 22 1 19 20 1 19 20 9 24 9 24 10 11 10 11 9 26 9 26 8 26 8 26 12 13 12 13 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 50.6065 -71.258 171.7838 171.0624 49.1979 -67.7603 -65.5473 174.3938 57.0147 174.3085 54.2497 -63.1295 -17.9334 103.2053 -139.4147 164.8694 -73.9919 43.3881 3.9954 -178.9635 -178.7958 -1.7546 178.4604 -1.5418 1.2485 -178.7538 48.1415 168.3894 -74.1313 -72.1656 48.0823 165.5615 170.204 -69.548 47.9312 -19.875 102.5542 -140.1781 163.0962 -74.4747 42.793 1.2845 -178.7044 178.3422 -1.6468 -0.2907 179.714 179.6982 -0.2972 -0.2521 179.7573 179.7502 -0.2404 -0.2318 179.7586 179.7636 -0.246 90.0821 -90.0067 -89.9132 89.9979 179.8999 -0.0737 -0.0112 -179.9848 -179.9049 0.0667 0.0063 179.9778 0.0112 -179.9934 179.9853 -0.0193 -0.0013 179.9962 -179.9734 0.0241 -0.0063 -179.9982 179.9983 0.0064 0.0013 179.9933 -179.9962 -0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7244 LenP2D= 24338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00401 0.00662 0.00761 0.00947 0.01308 0.01610 0.01710 0.01939 0.01946 0.02035 0.02121 0.02132 0.02144 0.02155 0.02156 0.02157 0.02158 0.02158 0.02158 0.02165 0.02167 0.02178 0.03375 0.04626 0.04993 0.05544 0.06210 0.06790 0.07788 0.08830 0.09306 0.09489 0.09601 0.11980 0.12276 0.15677 0.15948 0.15993 0.15996 0.15999 0.16000 0.16040 0.16120 0.18250 0.19205 0.21990 0.22002 0.22334 0.23394 0.23675 0.24408 0.24870 0.24986 0.25253 0.28251 0.29137 0.30957 0.32904 0.33880 0.34030 0.34092 0.34149 0.34349 0.34500 0.34813 0.35028 0.35104 0.35109 0.35168 0.35264 0.35268 0.35288 0.35498 0.38883 0.40843 0.41990 0.42170 0.43291 0.44903 0.45307 0.45910 0.46171 0.46370 0.46490 0.46532 0.46761 0.50646 RFO step: Lambda=-6.29710470D-07. 1 2 3 0.00151847 0.00000119 0.00000000 0.00000076 0.00000012 0.00000012 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 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 2.78684 2.79203 1.93949 2.87947 2.68601 2.68006 2.91400 2.09323 2.09274 2.88538 2.67131 2.12079 2.09149 2.08781 2.11586 2.68058 2.07469 2.65879 2.07385 2.68906 2.81786 2.07078 2.68918 2.68912 2.66667 2.07112 2.66647 2.07120 2.67302 2.07116 2.67296 2.07117 2.07052 1.97626 1.96428 1.97805 2.11189 2.10514 2.06613 1.94579 1.90589 1.92241 1.88971 1.92490 1.87331 2.11084 2.08966 2.08202 1.94654 1.96748 1.89730 1.87717 1.91085 1.86218 1.89114 1.89910 1.96663 1.92280 1.90657 1.87767 2.13155 2.07201 2.07928 2.12181 2.07593 2.08540 2.05302 2.11577 2.11439 2.10417 2.08885 2.08975 2.11191 2.11294 2.05834 2.11307 2.08445 2.08525 2.11349 2.08405 2.08520 2.09989 2.08892 2.09432 2.09958 2.08926 2.09429 2.08200 2.10056 2.10063 0.86304 -1.25083 2.97150 3.13472 1.02085 -1.04000 -1.18224 3.01027 0.92944 2.83622 0.74555 -1.33529 -0.34275 1.74457 -2.48556 2.80699 -1.38888 0.66418 0.04595 -3.13507 -3.10361 -0.00145 3.13015 -0.00165 -0.00351 -3.13531 0.86859 2.94435 -1.27985 -1.22829 0.84747 2.90646 3.00998 -1.19745 0.86154 -0.28224 1.88344 -2.38277 2.89861 -1.21889 0.79809 0.00645 -3.10652 3.10926 -0.00371 -0.00626 3.13404 3.10659 -0.03629 0.00364 -3.10673 3.13539 0.02502 0.00121 3.11156 -3.13909 -0.02874 2.54797 -0.59235 -0.59496 2.54791 -3.14069 -0.03027 -0.00032 3.11010 3.13811 -0.03582 -0.00225 3.10700 0.00223 3.13307 -3.10817 0.02266 0.00294 3.13283 -3.10630 0.02360 -0.00156 3.14061 -3.13236 0.00981 -0.00099 3.14002 -3.13085 0.01016 0.00011 0.00004 -0.00003 -0.00001 0.00005 -0.00009 -0.00004 0.00002 0.00000 -0.00003 0.00006 -0.00002 -0.00004 -0.00003 -0.00003 -0.00006 -0.00004 0.00014 0.00000 -0.00019 0.00014 -0.00002 -0.00014 -0.00010 0.00011 -0.00002 0.00011 -0.00003 -0.00005 0.00000 -0.00006 0.00000 0.00000 -0.00007 0.00005 0.00003 -0.00005 0.00003 0.00002 0.00006 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00003 0.00003 -0.00004 0.00004 0.00000 0.00010 -0.00003 -0.00006 -0.00001 0.00001 -0.00001 -0.00010 -0.00001 0.00011 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 0.00004 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00014 0.00013 0.00002 -0.00001 0.00005 0.00004 -0.00006 -0.00002 -0.00001 -0.00004 0.00004 -0.00005 -0.00001 -0.00001 -0.00004 -0.00011 0.00005 0.00007 -0.00002 -0.00013 -0.00011 0.00005 -0.00011 -0.00013 0.00006 0.00003 0.00005 0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00001 -0.00018 -0.00008 0.00001 -0.00004 0.00004 0.00000 0.00006 -0.00004 0.00004 0.00001 0.00002 -0.00010 0.00000 0.00001 -0.00001 0.00005 -0.00020 -0.00005 0.00001 0.00006 0.00014 0.00004 0.00000 -0.00015 -0.00006 0.00004 0.00014 -0.00010 0.00004 0.00006 -0.00002 0.00007 -0.00005 0.00018 -0.00012 -0.00007 -0.00007 0.00002 0.00005 -0.00007 -0.00013 0.00020 -0.00010 0.00004 0.00005 -0.00010 0.00002 0.00008 -0.00002 -0.00004 0.00006 -0.00001 -0.00004 0.00006 0.00002 -0.00001 -0.00001 0.00015 0.00024 0.00022 -0.00008 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00027 0.00032 0.00024 0.00001 0.00004 -0.00008 0.00007 0.00009 -0.00003 0.00013 0.00010 0.00007 0.00004 -0.00003 -0.00008 0.00003 -0.00002 0.00001 0.00000 0.00015 0.00002 0.00001 0.00016 0.00012 0.00011 0.00026 -0.00027 -0.00048 -0.00028 -0.00024 -0.00045 -0.00024 -0.00009 -0.00005 -0.00012 -0.00008 0.00007 0.00006 0.00003 0.00002 -0.00005 0.00005 0.00000 0.00010 0.00000 -0.00010 0.00001 -0.00009 -0.00111 -0.00102 -0.00111 -0.00103 0.00004 0.00002 -0.00004 -0.00006 -0.00011 -0.00009 -0.00003 -0.00001 0.00007 0.00013 0.00009 0.00015 0.00007 0.00016 0.00006 0.00014 -0.00002 -0.00005 -0.00009 -0.00011 -0.00004 -0.00002 -0.00013 -0.00011 0.00023 0.00000 -0.00014 -0.00009 0.00008 -0.00021 -0.00013 0.00008 0.00000 -0.00006 0.00007 -0.00004 -0.00012 -0.00009 -0.00010 -0.00002 -0.00015 0.00022 0.00000 -0.00029 0.00038 -0.00008 -0.00020 -0.00010 0.00015 -0.00009 0.00016 -0.00011 -0.00012 0.00000 -0.00015 0.00001 0.00000 -0.00038 0.00060 0.00065 -0.00033 0.00022 0.00011 0.00019 -0.00019 0.00016 -0.00003 -0.00001 -0.00013 -0.00009 -0.00001 0.00005 0.00011 -0.00023 -0.00007 -0.00018 0.00012 0.00025 -0.00029 0.00003 -0.00030 -0.00001 0.00027 0.00032 -0.00014 -0.00003 0.00015 -0.00015 0.00017 -0.00003 0.00013 0.00000 -0.00013 0.00006 -0.00010 0.00002 -0.00026 0.00007 0.00019 -0.00011 0.00000 0.00009 -0.00009 0.00000 0.00006 -0.00007 0.00003 0.00004 -0.00011 0.00006 0.00005 0.00018 -0.00010 -0.00008 0.00059 0.00090 0.00077 0.00172 0.00203 0.00190 -0.00027 -0.00010 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0.00025 -0.00023 0.00020 -0.00002 0.00000 -0.00023 -0.00009 0.00000 0.00004 0.00016 -0.00043 -0.00011 -0.00016 0.00018 0.00039 -0.00025 0.00003 -0.00046 -0.00007 0.00030 0.00045 -0.00025 0.00001 0.00022 -0.00017 0.00025 -0.00008 0.00031 -0.00012 -0.00019 -0.00001 -0.00008 0.00008 -0.00033 -0.00006 0.00040 -0.00021 0.00004 0.00015 -0.00018 0.00002 0.00014 -0.00009 -0.00001 0.00010 -0.00012 0.00002 0.00010 0.00020 -0.00011 -0.00009 0.00075 0.00115 0.00099 0.00165 0.00205 0.00189 -0.00027 -0.00006 -0.00036 -0.00110 -0.00089 -0.00119 -0.00149 -0.00151 -0.00181 -0.00111 -0.00112 -0.00142 0.00183 0.00055 0.00145 0.00017 -0.00040 -0.00028 -0.00002 0.00009 0.00095 0.00079 0.00148 0.00109 0.00093 0.00162 0.00138 0.00122 0.00191 -0.00153 -0.00208 -0.00161 -0.00026 -0.00080 -0.00034 -0.00005 0.00071 -0.00131 -0.00055 -0.00021 0.00042 -0.00098 -0.00035 -0.00024 0.00043 -0.00036 0.00031 0.00035 -0.00032 -0.00027 -0.00095 0.00289 0.00262 0.00354 0.00327 0.00001 -0.00060 0.00028 -0.00034 0.00000 -0.00100 -0.00027 -0.00126 -0.00006 0.00012 0.00056 0.00073 0.00004 0.00013 0.00104 0.00112 -0.00018 0.00002 -0.00035 -0.00016 0.00018 -0.00001 0.00010 -0.00010 2.78722 2.79217 1.93937 2.87936 2.68614 2.67989 2.91381 2.09330 2.09272 2.88528 2.67143 2.12071 2.09136 2.08771 2.11573 2.68046 2.07459 2.65908 2.07382 2.68864 2.81812 2.07075 2.68887 2.68889 2.66688 2.07107 2.66669 2.07112 2.67294 2.07114 2.67285 2.07117 2.07052 1.97569 1.96480 1.97871 2.11151 2.10540 2.06624 1.94604 1.90566 1.92261 1.88969 1.92490 1.87308 2.11075 2.08966 2.08207 1.94670 1.96705 1.89718 1.87701 1.91103 1.86257 1.89089 1.89913 1.96617 1.92273 1.90687 1.87812 2.13131 2.07202 2.07949 2.12164 2.07618 2.08533 2.05334 2.11564 2.11420 2.10416 2.08876 2.08982 2.11157 2.11288 2.05873 2.11287 2.08450 2.08539 2.11331 2.08407 2.08533 2.09980 2.08891 2.09442 2.09946 2.08928 2.09439 2.08220 2.10045 2.10054 0.86378 -1.24968 2.97249 3.13636 1.02290 -1.03811 -1.18252 3.01022 0.92908 2.83512 0.74466 -1.33647 -0.34424 1.74306 -2.48737 2.80588 -1.39000 0.66275 0.04778 -3.13453 -3.10216 -0.00128 3.12975 -0.00193 -0.00353 -3.13521 0.86954 2.94514 -1.27837 -1.22720 0.84840 2.90808 3.01135 -1.19623 0.86344 -0.28378 1.88136 -2.38438 2.89835 -1.21970 0.79775 0.00639 -3.10581 3.10794 -0.00426 -0.00647 3.13446 3.10561 -0.03664 0.00340 -3.10630 3.13503 0.02533 0.00156 3.11124 -3.13937 -0.02968 2.55087 -0.58973 -0.59141 2.55118 -3.14067 -0.03087 -0.00005 3.10976 3.13810 -0.03682 -0.00252 3.10574 0.00218 3.13319 -3.10762 0.02340 0.00298 3.13296 -3.10526 0.02472 -0.00174 3.14063 -3.13272 0.00966 -0.00081 3.14000 -3.13075 0.01006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000041 0.006065 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052966e-06 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 5 6 23 3 4 8 6 17 18 5 7 19 20 21 22 9 24 10 25 10 11 26 12 13 14 27 15 28 16 29 16 30 31 1.4747 1.4775 1.0263 1.5237 1.4214 1.4182 1.542 1.1077 1.1074 1.5269 1.4136 1.1223 1.1068 1.1048 1.1197 1.4185 1.0979 1.407 1.0974 1.423 1.4911 1.0958 1.4231 1.423 1.4111 1.096 1.411 1.096 1.4145 1.096 1.4145 1.096 1.0957 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 6 3 3 4 2 2 2 6 6 17 2 2 5 1 1 1 4 4 19 1 1 1 3 3 21 4 4 9 2 2 10 7 7 10 8 8 9 9 9 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 23 23 4 8 8 6 17 18 17 18 18 5 7 7 4 19 20 19 20 20 3 21 22 21 22 22 9 24 24 10 25 25 10 11 11 9 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 113.2311 112.5449 113.3337 121.0024 120.6156 118.3803 111.4854 109.1995 110.146 108.2722 110.2885 107.333 120.942 119.7288 119.2912 111.5288 112.7282 108.7072 107.5539 109.4837 106.6949 108.3544 108.8106 112.6794 110.1684 109.2382 107.5824 122.129 118.7172 119.1338 121.5708 118.942 119.4849 117.6296 121.2244 121.1459 120.5602 119.682 119.7337 121.0034 121.0625 117.9341 121.0701 119.4303 119.4758 121.0943 119.4071 119.473 120.3148 119.6864 119.9959 120.2969 119.7058 119.9939 119.2896 120.3533 120.3571 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 23 23 23 5 5 5 23 23 23 4 4 4 8 8 8 3 3 8 8 3 3 4 4 2 2 2 17 17 17 18 18 18 2 2 2 7 7 7 2 2 5 5 4 4 24 24 2 2 25 25 7 7 11 11 7 7 10 10 9 9 13 13 9 9 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 19 20 4 19 20 3 21 22 3 21 22 6 17 18 6 17 18 5 7 5 7 10 25 10 25 1 21 22 1 21 22 1 21 22 1 19 20 1 19 20 9 24 9 24 10 11 10 11 9 26 9 26 8 26 8 26 12 13 12 13 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 49.4484 -71.6671 170.2546 179.606 58.4904 -59.5878 -67.7375 172.4759 53.2528 162.5034 42.7168 -76.5063 -19.6381 99.9565 -142.4121 160.8286 -79.5769 38.0545 2.6329 -179.6265 -177.8235 -0.083 179.3445 -0.0944 -0.2008 -179.6398 49.7666 168.6989 -73.33 -70.3757 48.5566 166.5278 172.459 -68.6087 49.3624 -16.1714 107.913 -136.5226 166.0783 -69.8373 45.7271 0.3693 -177.9906 178.1473 -0.2126 -0.3587 179.5674 177.9946 -2.0793 0.2085 -178.0025 179.6444 1.4335 0.0694 178.2795 -179.8567 -1.6466 145.9881 -33.9392 -34.0884 145.9843 -179.948 -1.7341 -0.0185 178.1954 179.8003 -2.0524 -0.1291 178.0182 0.1279 179.5115 -178.0852 1.2985 0.1684 179.4981 -177.9777 1.352 -0.0895 179.944 -179.4713 0.5622 -0.0568 179.9097 -179.3846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,8,10,3,6,7,5,11,2,9,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3/rA:31NC3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s3;s4;s2;s7;s8s9;s9;s11;s11;s12;s13;s14s15;s3;s3;s5;s5;s6;s6;s1;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847637 0.000000 2.454759 1.507496 0.000000 2.490976 1.406205 2.526282 0.000000 1.467549 2.531333 2.931266 1.509052 0.000000 1.462399 2.527111 1.529855 2.839264 2.407337 0.000000 3.771696 2.425425 3.809387 1.401288 2.520152 4.231082 0.000000 4.238734 1.400698 2.520170 2.426765 3.813888 3.820427 2.790140 0.000000 4.903941 2.799321 4.306495 2.425837 3.805285 5.103444 1.394713 2.414844 0.000000 5.090771 2.424724 3.804220 2.800996 4.309648 4.939330 2.415180 1.394588 1.393205 0.000000 6.200050 4.246156 5.753335 3.748319 4.979940 6.507384 2.460825 3.738060 1.446849 2.459097 0.000000 7.016833 5.085613 6.565767 4.578339 5.715154 7.230041 3.316183 4.564839 2.461289 3.313291 1.394871 0.000000 6.887485 5.092373 6.559940 4.574249 5.727440 7.351691 3.315192 4.567467 2.460903 3.313529 1.394807 2.415961 0.000000 8.308513 6.449901 7.940522 5.894779 6.966555 8.596823 4.568910 5.881498 3.739788 4.565242 2.416024 1.394950 2.789745 0.000000 8.199548 6.455239 7.935713 5.891586 6.976605 8.699370 4.568163 5.883563 3.739530 4.565442 2.415971 2.789699 1.394968 2.415866 0.000000 8.833357 7.035881 8.543056 6.451531 7.519085 9.252387 5.080330 6.440548 4.236586 5.076784 2.789737 2.416003 2.416024 1.394807 1.394780 0.000000 2.802646 2.122284 1.097418 3.110437 3.491943 2.160486 4.325066 2.892029 4.747071 4.167290 6.165513 7.135681 6.777805 8.470503 8.171322 8.926056 0.000000 3.387530 2.144219 1.096433 3.337333 3.838777 2.150721 4.507180 2.717119 4.799165 4.071709 6.220271 6.897349 7.128329 8.281212 8.474568 8.983304 1.772616 0.000000 2.107926 3.117919 3.488031 2.131188 1.097211 2.748545 2.903748 4.333945 4.179140 4.758149 5.253520 5.737799 6.161735 6.972518 7.325293 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15938 0.83094 0.83880 0.76490 0.90754 0.93033 1.20773 0.08463 0.09779 0.45120 1.17434 0.81386 0.75340 0.40187 0.91157 0.92174 0.77165 -0.06877 -0.15967 0.20611 1.17420 0.81415 0.72551 0.62223 0.87369 0.89847 0.93071 0.10438 0.14490 0.20698 1.17433 0.81381 0.75499 0.38992 0.92587 0.90988 0.77235 -0.09715 -0.13044 0.20322 1.17424 0.81414 0.73039 0.65848 0.82119 0.91951 0.93448 0.10114 0.19393 0.21697 1.17428 0.81423 0.73098 0.62587 0.92425 0.82460 0.90400 0.19506 0.06504 0.20129 1.17432 0.81387 0.74781 0.56417 0.92575 0.93805 0.77907 0.10339 0.26024 0.25336 1.17434 0.81398 0.75127 0.53518 0.93073 0.93755 0.76724 0.04938 0.17109 0.24989 1.17426 0.81381 0.75525 0.39843 0.92888 0.93216 0.78626 -0.13543 -0.18425 0.22095 1.17435 0.81397 0.75087 0.53735 0.93471 0.93032 0.77134 0.12022 0.13818 0.24737 1.17429 0.81376 0.75666 0.41457 0.92826 0.77994 0.93130 -0.12724 0.21585 -0.16890 1.17436 0.81397 0.75328 0.52827 0.92472 0.77098 0.93624 0.07651 0.24050 0.18441 1.17436 0.81396 0.75328 0.52976 0.92468 0.76989 0.93729 0.07592 0.23657 0.18869 1.17438 0.81411 0.75607 0.50501 0.92475 0.76062 0.93909 0.02142 0.23503 0.09729 1.17438 0.81411 0.75612 0.50512 0.92492 0.76066 0.93878 0.02208 0.23813 0.09268 1.17438 0.81414 0.75495 0.51864 0.93956 0.76755 0.91923 0.14822 0.24111 -0.02955 0.51401 0.24616 0.51640 0.27440 0.51955 0.27707 0.51945 0.24007 0.52115 0.25431 0.52176 0.28534 0.51476 0.22240 0.51943 0.22510 0.52117 0.23953 0.51944 0.23007 0.51922 0.23064 0.51904 0.22925 0.52099 0.24824 0.52093 0.24793 0.52082 0.24712 0.8071 0.4339 -1.2395 1.5415 -81.4051 -89.5178 -93.1368 0.3215 -5.4928 -1.7742 6.6148 -1.4979 -5.1169 0.3215 -5.4928 -1.7742 -13.1875 -4.7260 0.6851 22.8493 15.3130 -21.7937 -30.4273 -0.5131 0.4994 -9.7145 -4762.6755 -633.2466 -356.5385 -11.7242 -74.7040 37.3324 2.1053 4.7118 2.3652 -976.5288 -921.4192 -194.1036 -27.7378 -5.2033 -15.7495 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 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,8,10,3,6,7,5,11,2,9,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3/rA:31NC3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s3;s4;s2;s7;s8s9;s9;s11;s11;s12;s13;s14s15;s3;s3;s5;s5;s6;s6;s1;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826561 0.000000 2.448598 1.523747 0.000000 2.481700 1.421374 2.563830 0.000000 1.474733 2.565820 2.991898 1.526879 0.000000 1.477479 2.533937 1.542024 2.864667 2.465090 0.000000 3.781650 2.451799 3.856299 1.413598 2.538032 4.265336 0.000000 4.239820 1.418226 2.556224 2.438854 3.851671 3.841552 2.796558 0.000000 4.951461 2.873049 4.396705 2.478556 3.861524 5.175060 1.418503 2.457719 0.000000 5.112278 2.465832 3.858779 2.830936 4.356982 4.977851 2.430894 1.406971 1.422991 0.000000 6.290329 4.364182 5.887830 3.843817 5.070384 6.621474 2.535484 3.828139 1.491149 2.538383 0.000000 7.445069 5.244843 6.735529 4.964523 6.268973 7.582010 3.764401 4.424920 2.536657 3.045153 1.423054 0.000000 6.689943 5.238360 6.730038 4.431039 5.383177 7.295609 3.044633 4.944088 2.537370 3.768281 1.423022 2.438720 0.000000 8.708946 6.624902 8.127016 6.243810 7.462579 8.933235 4.951802 5.822236 3.834985 4.429538 2.467616 1.411139 2.818363 0.000000 8.071820 6.619768 8.122451 5.827841 6.734187 8.690805 4.428409 6.226698 3.835541 4.955545 2.467794 2.818813 1.411038 2.441147 0.000000 8.992582 7.223703 8.747350 6.615445 7.671105 9.433782 5.228249 6.604488 4.350678 5.230863 2.859531 2.450950 2.450615 1.414503 1.414471 0.000000 2.761537 2.158451 1.107691 3.143949 3.514462 2.162383 4.379953 2.989250 4.868338 4.275425 6.331059 7.233599 7.085217 8.602292 8.478114 9.162336 0.000000 3.413451 2.170382 1.107429 3.395277 3.937255 2.188266 4.567512 2.734153 4.887825 4.108974 6.353793 7.007487 7.354478 8.418151 8.709366 9.187584 1.784462 0.000000 2.171000 3.189631 3.614445 2.150466 1.122276 2.869907 2.879848 4.387069 4.194277 4.791710 5.284205 6.385339 5.609932 7.531135 6.884160 7.755893 4.341856 4.376743 0.000000 2.108736 3.364710 3.887166 2.164161 1.106770 3.401145 2.740163 4.537778 4.120573 4.841524 5.135553 6.455044 5.153957 7.532194 6.450339 7.538264 4.197358 4.907307 1.788321 0.000000 2.110981 3.482134 2.184775 3.921170 3.402131 1.104819 5.332112 4.706570 6.222381 5.935069 7.681963 8.638228 8.343371 9.999704 9.745525 10.505444 2.427320 2.586628 3.803459 4.209722 0.000000 2.170782 2.892079 2.183866 3.117833 2.726364 1.119665 4.394909 4.089519 5.285631 5.134860 6.678562 7.532029 7.423275 8.869460 8.776436 9.433061 3.079979 2.456212 2.684033 3.776127 1.794891 0.000000 1.026335 3.845761 3.357966 3.392116 2.094953 2.106550 4.595140 5.261650 5.851536 6.106611 7.127255 8.316404 7.413653 9.539691 8.762462 9.745797 3.599137 4.239623 2.498570 2.435999 2.356324 2.619838 0.000000 4.131489 3.439053 4.728611 2.166792 2.713325 4.868377 1.097877 3.894037 2.175745 3.428256 2.744571 4.044860 2.774036 5.018057 4.061964 5.033142 5.242728 5.503843 2.853181 2.576400 5.920086 4.941695 4.767156 0.000000 4.869234 2.173036 2.747815 3.431946 4.734703 4.208175 3.893978 1.097432 3.447806 2.168841 4.705477 5.095310 5.886382 6.467705 7.108782 7.365760 3.031807 2.552736 5.276742 5.477736 4.897979 4.474169 5.878736 4.991463 0.000000 6.173063 3.451548 4.725161 3.926339 5.452642 5.953579 3.429643 2.169631 2.184597 1.095811 2.757096 2.784528 4.058608 4.073821 5.033063 5.047374 5.066429 4.815748 5.868186 5.914501 6.864164 6.093940 7.177137 4.342326 2.489867 0.000000 7.484253 5.055315 6.463236 5.036694 6.423859 7.405163 4.046668 4.065532 2.748971 2.777877 2.181511 1.095989 3.434857 2.171296 3.914452 3.439374 7.015016 6.566299 6.514934 6.784004 8.432010 7.289585 8.399374 4.537569 4.566684 2.307361 0.000000 6.093586 5.043000 6.452526 4.064616 4.801919 6.883447 2.779747 5.010685 2.749845 4.050563 2.181265 3.434711 1.096032 3.914003 2.171209 3.439109 6.730279 7.210895 5.117846 4.389488 7.892730 7.106340 6.741642 2.303161 6.014726 4.549717 4.345566 0.000000 9.598389 7.382389 8.849493 7.122494 8.383480 9.711422 5.889739 6.465445 4.708941 5.096500 3.455529 2.173589 3.914332 1.096011 3.436680 2.179948 9.352157 9.031585 8.409723 8.525770 10.769045 9.590919 10.450133 6.018504 6.989041 4.571654 2.493323 5.010005 0.000000 8.552003 7.374215 8.842018 6.466548 7.206143 9.313865 5.096493 7.103032 4.709770 5.893873 3.455764 3.914780 2.173711 3.436671 1.096015 2.179902 9.146037 9.510623 7.363198 6.767965 10.347684 9.441570 9.161985 4.562198 8.018523 6.033736 5.010459 2.493527 4.346152 0.000000 10.051117 8.319374 9.843021 7.694528 8.710754 10.518133 6.299127 7.684449 5.446352 6.301622 3.955205 3.444751 3.444500 2.183501 2.183513 1.095674 10.251335 10.277164 8.765747 8.533930 11.592008 10.503404 10.781674 6.040454 8.419734 6.054567 4.344141 4.344001 2.516137 2.516140 0.000000 1.6249601 0.2476744 0.2204760 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= 186 188 188 188 188 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7219 LenP2D= 24122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.28D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -634.209831820222 -634.304431431027 -0.094599610806 -634.454707750775 -0.150276319747 -634.457282160322 -0.002574409547 -634.460626824740 -0.003344664417 -634.460717703761 -0.000090879021 -634.460747141469 -0.000029437708 -634.460749624703 -0.000002483234 -634.460635183098 0.000114441604 -634.460635531139 -0.000000348041 -634.460635472403 0.000000058736 -634.460635587082 -0.000000114678 -634.460635591685 -0.000000004604 -634.460635591939 -0.000000000254 -634.460635592025 -0.000000000086 -634.460635592025 0.000000000000 -634.460635592 16 6.320838280521e+02 -3.456312327349e+03 1.198580507703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.17543138e-01 1.70719760e-01 -4.87661856e-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 7 6 6 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 -0.000068541 -0.002218468 0.008591039 0.008874984 -0.000545437 0.002692228 0.002052859 0.001139118 -0.002914299 0.005246501 0.002745955 -0.002763781 -0.000964448 0.004945613 0.007894245 0.005806238 -0.006138327 0.004741099 0.007426008 0.005933231 0.000085153 0.000095739 -0.003372317 -0.000570670 0.007743769 0.002357463 -0.000682109 0.002904022 -0.015600083 0.001186752 -0.006437227 0.001135891 -0.000006782 -0.003244996 -0.000076318 -0.012552727 -0.003422882 0.001180511 0.012595483 -0.005888088 0.000552848 -0.009483590 -0.005989938 0.001517502 0.009349017 -0.013829427 0.002334198 -0.000162998 0.004141959 -0.001242509 0.005362049 0.001991666 -0.006580291 -0.002498081 -0.005036748 0.005205734 -0.014140050 -0.003747932 0.005725761 0.002168371 0.006348628 -0.000113281 0.002035913 -0.001908033 -0.003726666 -0.015124052 0.006312028 0.007777273 0.003912681 -0.003472632 0.004692201 0.000314759 0.003934639 -0.005800779 -0.000075265 -0.005933690 -0.002298098 0.000119094 0.005318256 -0.001089320 -0.003269776 0.005348347 -0.000725657 0.003356692 -0.003393227 0.000262843 -0.005915201 -0.003381632 0.000864023 0.005821634 -0.006826202 0.001157385 -0.000066829 0.015600083 0.005497444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -634.476980060621 -634.477235340496 -0.000255279875 -634.477229060504 0.000006279992 -634.477237771701 -0.000008711196 -634.477431562130 -0.000193790429 -634.477431378991 0.000000183139 -634.477431766524 -0.000000387533 -634.477431811252 -0.000000044728 -634.477431832337 -0.000000021085 -634.477431832415 -0.000000000079 -634.477431832415 0.000000000000 -634.477431832429 -0.000000000013 -634.477431832 12 6.310908550732e+02 -3.427363739842e+03 1.184673970815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -13.980239 -9.923985 -9.920144 -9.913425 -9.909626 -9.908141 -9.907154 -9.903723 -9.903659 -9.902881 -9.901325 -9.901304 -9.897799 -9.897371 -9.897358 -9.894266 -0.829782 -0.782979 -0.764027 -0.710601 -0.693426 -0.673361 -0.668950 -0.643518 -0.589993 -0.567891 -0.549640 -0.534993 -0.525130 -0.488710 -0.465944 -0.454833 -0.426278 -0.417785 -0.406123 -0.400856 -0.392474 -0.383642 -0.380611 -0.370296 -0.361280 -0.356183 -0.342200 -0.335689 -0.326720 -0.322406 -0.304936 -0.299096 -0.296085 -0.282213 -0.279110 -0.237208 -0.223067 -0.215396 -0.192383 -0.166504 -0.054739 -0.036438 -0.030177 -0.002128 0.063799 0.085881 0.095353 0.101509 0.102793 0.113388 0.116724 0.119133 0.134477 0.135606 0.142526 0.144195 0.150383 0.159169 0.168150 0.176765 0.178729 0.184711 0.193169 0.195714 0.212577 0.218341 0.221028 0.224097 0.228649 0.237540 0.248754 0.264609 0.268555 0.273777 0.286035 0.291633 0.302079 0.306732 0.321544 0.323304 0.332209 0.335365 0.340045 0.350980 0.362561 0.367836 0.368427 0.371947 0.379424 0.386418 0.390628 0.395544 0.397781 0.400755 0.404731 0.415798 0.418128 0.427872 0.437696 0.442907 0.445011 0.460363 0.470646 0.479898 0.484824 0.494350 0.507360 0.515413 0.530965 0.551108 0.560324 0.570486 0.599896 0.615329 0.621729 0.628822 0.647816 0.654458 0.657158 0.676258 0.694227 0.723543 0.746729 0.770190 0.799766 0.821778 0.832358 0.881471 0.893177 0.918103 0.933026 0.935425 0.941138 0.967657 0.971825 0.984175 1.004200 1.019576 1.038711 1.054333 1.093403 1.099705 1.105573 1.127958 1.137765 1.166333 1.182024 1.211787 1.222939 1.233081 1.264956 1.308010 1.319649 1.360966 1.428420 1.450490 1.487406 1.495060 22.289650 22.439812 22.541693 22.559010 22.559654 22.595587 22.621287 22.626245 22.672483 22.683288 22.700482 22.724949 22.748274 22.779217 22.819757 31.500120 22.049410 15.957779 15.959199 15.954319 15.954010 15.953998 15.954752 15.955874 15.955498 15.956315 15.954168 15.955026 15.954104 15.953943 15.953671 15.956397 1.689697 1.499865 1.520463 1.553954 1.528970 1.577334 1.616698 1.630502 1.539064 1.517675 1.397774 1.493705 1.457418 1.436394 1.038764 1.176873 1.263074 1.114166 1.370009 1.250636 1.178084 1.279071 1.338008 1.191881 1.309658 1.262576 1.297540 1.111434 1.153940 1.217376 1.382412 1.291792 1.187533 1.421480 1.518276 1.147233 1.132855 1.182786 1.245447 1.644550 1.409428 1.345809 1.395615 1.512498 1.162164 1.570466 1.153759 1.221453 1.200838 1.569973 1.153437 1.223977 1.135675 1.305878 1.125667 1.168241 1.222290 1.264385 1.470752 1.244917 1.163093 1.061834 1.300134 1.380984 1.321675 1.145857 1.212634 1.521446 1.375215 1.311847 1.263655 1.268788 1.377894 1.381741 1.376589 1.362826 1.852180 1.450995 1.605334 1.341288 1.656932 1.568911 1.815451 1.640892 1.928197 1.624551 1.584428 1.552897 1.788663 1.720944 1.766855 1.582233 1.799518 2.107056 1.997973 1.753098 1.964548 2.280604 1.877439 1.808707 2.159999 1.998239 1.999221 2.049474 1.879276 1.913056 1.828845 1.834615 1.877402 1.852924 2.155718 1.827761 2.155808 2.673727 2.102028 3.137063 3.550358 2.233211 2.279119 1.987226 2.205034 2.469468 2.310638 2.262780 2.282703 2.240430 2.480558 2.711804 2.961415 2.934072 2.945928 2.911121 3.007952 2.989445 3.000388 2.935002 2.998954 2.709289 2.986572 3.031516 2.768553 2.781210 2.606788 2.694675 2.627783 2.791625 2.536349 2.730100 2.880276 3.032139 2.781658 2.975298 2.679456 2.798059 2.888422 2.941946 2.936264 3.250517 57.411251 57.407606 57.412295 57.405995 57.406937 57.408051 57.399659 57.401287 57.397738 57.396771 57.394483 57.391807 57.398769 57.381873 57.383961 80.073045 6.310908550732D+02 PT3717.800S 2017-04-30T23:00:02.000+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 N C C 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 -0.273244 0.273907 -0.495227 0.283220 -0.564475 -0.459598 -0.560047 -0.380647 0.309686 -0.418663 0.281512 -0.403254 -0.404400 -0.227781 -0.226991 -0.248222 0.239834 0.209200 0.203375 0.240481 0.224535 0.192893 0.262845 0.255468 0.239294 0.250493 0.250140 0.251710 0.230767 0.231133 0.232058 0.00000 -9.90814 -9.90715 -9.90372 -9.90366 -9.90288 -9.90132 -9.90130 -9.89780 -9.89737 -9.89736 -9.89427 -0.82978 -0.78298 -0.76403 -0.71060 -0.69343 -0.67336 -0.66895 -0.64352 -0.58999 -0.56789 -0.54964 -0.53499 -0.52513 -0.48871 -0.46594 -0.45483 -0.42628 -0.41779 -0.40612 -0.40086 -0.39247 -0.38364 -0.38061 -0.37030 -0.36128 -0.35618 -0.34220 -0.33569 -0.32672 -0.32241 -0.30494 -0.29910 -0.29609 -0.28221 -0.27911 -0.23721 -0.22307 -0.21540 -0.19238 -0.16650 -0.05474 -0.03644 -0.03018 -0.00213 0.06380 0.08588 0.09535 0.10151 0.10279 0.11339 0.11672 0.11913 0.13448 0.13561 0.14253 0.14419 0.15038 0.15917 0.16815 0.17676 0.17873 0.18471 0.19317 0.19571 0.21258 0.21834 0.22103 0.22410 0.22865 0.23754 0.24875 0.26461 0.26856 0.27378 0.28604 0.29163 0.30208 0.30673 0.32154 0.32330 0.33221 0.33537 0.34005 0.35098 0.36256 0.36784 0.36843 0.37195 0.37942 0.38642 0.39063 0.39554 0.39778 0.40076 0.40473 0.41580 0.41813 0.42787 0.43770 0.44291 0.44501 0.46036 0.47065 0.47990 0.48482 0.49435 0.50736 0.51541 0.53096 0.55111 0.56032 0.57049 0.59990 0.61533 0.62173 0.62882 0.64782 0.65446 0.65716 0.67626 0.69423 0.72354 0.74673 0.77019 0.79977 0.82178 0.83236 0.88147 0.89318 0.91810 0.93303 0.93543 0.94114 0.96766 0.97182 0.98418 1.00420 1.01958 1.03871 1.05433 1.09340 1.09971 1.10557 1.12796 1.13776 1.16633 1.18202 1.21179 1.22294 1.23308 1.26496 1.30801 1.31965 1.36097 1.42842 1.45049 1.48741 1.49506 22.28965 22.43981 22.54169 22.55901 22.55965 22.59559 22.62129 22.62624 22.67248 22.68329 22.70048 22.72495 22.74827 22.77922 22.81976 31.50012 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15933 0.83108 0.83023 0.75380 0.90652 1.00437 1.13953 0.10153 0.19930 0.38834 1.17439 0.81389 0.75315 0.42523 0.90370 0.90490 0.77220 -0.06513 -0.16123 0.19095 1.17425 0.81416 0.72459 0.63804 0.86408 0.88726 0.92892 0.10833 0.13438 0.21295 1.17438 0.81381 0.75280 0.42473 0.91779 0.89495 0.77411 -0.11077 -0.12148 0.20379 1.17429 0.81418 0.72808 0.67474 0.80887 0.90119 0.93637 0.09240 0.17844 0.22140 1.17434 0.81427 0.72984 0.63919 0.91630 0.84032 0.86819 0.18576 0.08921 0.17736 1.17434 0.81389 0.74406 0.60215 0.92062 0.92382 0.78120 0.11864 0.22761 0.25927 1.17438 0.81400 0.74946 0.55796 0.92186 0.92091 0.77360 0.06976 0.16769 0.25326 1.17435 0.81387 0.75341 0.44308 0.90587 0.91386 0.78430 -0.12469 -0.24961 0.21282 1.17437 0.81400 0.74875 0.56662 0.92895 0.91540 0.77214 0.12548 0.12869 0.24848 1.17438 0.81385 0.75488 0.45468 0.90704 0.83903 0.84943 -0.11629 0.04971 -0.05249 1.17438 0.81401 0.75104 0.55876 0.91764 0.83754 0.85665 0.06097 0.22853 0.19872 1.17438 0.81401 0.75104 0.55901 0.92480 0.83119 0.85603 0.09049 0.20324 0.19224 1.17442 0.81413 0.75455 0.52625 0.92109 0.83238 0.85023 0.05078 0.15400 0.15826 1.17442 0.81412 0.75445 0.52645 0.91563 0.83688 0.85124 0.00283 0.19649 0.16526 1.17442 0.81417 0.75507 0.53059 0.93428 0.82913 0.83888 0.14640 0.12830 0.09272 0.50964 0.25435 0.51225 0.28118 0.50955 0.29336 0.51471 0.25294 0.51691 0.26596 0.51221 0.29737 0.50714 0.22412 0.51682 0.24428 0.51660 0.25346 0.51686 0.24495 0.51684 0.24510 0.51700 0.24478 0.51637 0.25982 0.51637 0.25993 0.51605 0.25590 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 N C C 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 -0.314025 0.287956 -0.486961 0.275902 -0.529957 -0.434759 -0.565603 -0.402877 0.372725 -0.422872 0.325782 -0.398245 -0.396427 -0.236080 -0.237770 -0.243964 0.236012 0.206573 0.197087 0.232353 0.217138 0.190423 0.268740 0.238899 0.229941 0.238183 0.238052 0.238221 0.223806 0.223698 0.228049 0.00000 4.55960715e-01 3.22307826e-01 -2.84975932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1589 0.8192 -0.7243 1.5934 -79.0383 -86.4520 -97.2326 2.5463 -2.4332 6.4217 8.5360 1.1223 -9.6583 2.5463 -2.4332 6.4217 -4.8417 -0.7176 7.2747 13.5778 18.6404 -13.5448 -16.4324 1.1812 5.1926 -12.0631 -4877.2962 -742.7792 -322.5241 45.9162 -28.5151 27.3642 -99.2387 -33.9968 -122.3948 -977.5001 -999.3529 -169.6501 34.1892 -4.2341 1.0130 0 -634.4774318 4.13E-9 1.017E-4 6.3463007,0.8343986,-7.1806993,1.8931109,-1.8090001,4.7743817 C01 [X(C15H15N1)] 0.4559607 0.3223078 -0.2849759 @ 0.000187405 0.000098817 0.000056553 -0.000091208 -0.000163066 -0.000084065 -0.000017606 0.000144050 -0.000000817 0.000073830 0.000039762 0.000099094 -0.000184145 0.000007154 -0.000045271 0.000035186 -0.000097019 -0.000133149 -0.000167155 0.000068954 0.000074478 0.000236969 0.000024919 -0.000015661 0.000358761 -0.000206211 -0.000021725 -0.000268872 0.000183820 -0.000048700 -0.000395499 0.000086722 -0.000013534 0.000240133 -0.000084880 0.000055979 0.000218312 0.000025028 -0.000056632 -0.000160940 0.000068022 0.000026216 -0.000188100 -0.000014867 -0.000013453 0.000130687 -0.000011185 0.000002517 -0.000008584 -0.000015883 0.000015322 0.000021524 -0.000012963 0.000017326 0.000027491 -0.000046116 -0.000008415 0.000025750 -0.000028991 -0.000021877 -0.000037465 -0.000012923 0.000009191 -0.000032569 0.000035072 0.000047380 -0.000015579 -0.000038740 0.000055638 0.000010702 -0.000037546 -0.000013903 -0.000020400 -0.000000702 -0.000010614 0.000003335 0.000016705 0.000007052 0.000017342 0.000035859 0.000004062 -0.000003173 -0.000063001 0.000007305 0.000002664 -0.000001282 0.000004418 0.000001875 0.000001135 0.000003428 -0.000000674 -0.000000645 0.000001858 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,8,10,3,6,7,5,11,2,9,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3/rA:31NC3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s3;s4;s2;s7;s8s9;s9;s11;s11;s12;s13;s14s15;s3;s3;s5;s5;s6;s6;s1;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000032400 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,8,10,3,6,7,5,11,2,9,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3/rA:31NC3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s3;s4;s2;s7;s8s9;s9;s11;s11;s12;s13;s14s15;s3;s3;s5;s5;s6;s6;s1;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22619.inp" -scrdir="/scratch/" chk=000032400-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 000032400 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 14 12 12 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 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 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 2 0 0 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 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| 0.000353 0.000099 0.010695 0.003702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.384373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.1215083465 190 444 190 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,8,10,3,6,7,5,11,2,9,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3/rA:31NC3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s3;s4;s2;s7;s8s9;s9;s11;s11;s12;s13;s14s15;s3;s3;s5;s5;s6;s6;s1;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826560 0.000000 2.448598 1.523747 0.000000 2.481700 1.421374 2.563830 0.000000 1.474733 2.565819 2.991898 1.526879 0.000000 1.477479 2.533936 1.542024 2.864667 2.465089 0.000000 3.781649 2.451799 3.856299 1.413598 2.538031 4.265335 0.000000 4.239819 1.418226 2.556225 2.438853 3.851671 3.841552 2.796558 0.000000 4.951461 2.873049 4.396705 2.478556 3.861523 5.175060 1.418503 2.457719 0.000000 5.112277 2.465832 3.858780 2.830935 4.356981 4.977851 2.430893 1.406971 1.422990 0.000000 6.290328 4.364183 5.887830 3.843817 5.070384 6.621473 2.535484 3.828139 1.491149 2.538383 0.000000 7.445068 5.244843 6.735529 4.964523 6.268973 7.582009 3.764401 4.424920 2.536657 3.045153 1.423054 0.000000 6.689943 5.238361 6.730039 4.431039 5.383177 7.295609 3.044633 4.944088 2.537370 3.768281 1.423023 2.438720 0.000000 8.708945 6.624902 8.127016 6.243810 7.462579 8.933235 4.951802 5.822236 3.834984 4.429537 2.467616 1.411139 2.818363 0.000000 8.071819 6.619769 8.122452 5.827841 6.734187 8.690804 4.428410 6.226698 3.835541 4.955545 2.467795 2.818814 1.411037 2.441147 0.000000 8.992581 7.223703 8.747350 6.615445 7.671104 9.433781 5.228249 6.604488 4.350679 5.230863 2.859531 2.450951 2.450614 1.414503 1.414471 0.000000 2.761536 2.158451 1.107691 3.143949 3.514462 2.162383 4.379953 2.989250 4.868338 4.275425 6.331059 7.233599 7.085216 8.602291 8.478113 9.162336 0.000000 3.413451 2.170382 1.107429 3.395276 3.937255 2.188266 4.567511 2.734152 4.887825 4.108974 6.353793 7.007486 7.354478 8.418151 8.709366 9.187584 1.784462 0.000000 2.171000 3.189631 3.614446 2.150467 1.122277 2.869907 2.879848 4.387069 4.194278 4.791710 5.284205 6.385339 5.609933 7.531135 6.884160 7.755893 4.341856 4.376744 0.000000 2.108736 3.364709 3.887166 2.164161 1.106769 3.401145 2.740163 4.537777 4.120573 4.841524 5.135553 6.455044 5.153957 7.532194 6.450339 7.538264 4.197357 4.907307 1.788321 0.000000 2.110981 3.482133 2.184774 3.921170 3.402131 1.104819 5.332111 4.706569 6.222381 5.935069 7.681963 8.638227 8.343370 9.999703 9.745524 10.505444 2.427320 2.586628 3.803459 4.209721 0.000000 2.170782 2.892078 2.183866 3.117833 2.726365 1.119666 4.394908 4.089518 5.285631 5.134860 6.678562 7.532029 7.423275 8.869460 8.776436 9.433061 3.079979 2.456212 2.684034 3.776127 1.794891 0.000000 1.026335 3.845760 3.357966 3.392116 2.094954 2.106549 4.595139 5.261649 5.851536 6.106611 7.127255 8.316404 7.413653 9.539691 8.762462 9.745797 3.599136 4.239623 2.498570 2.435998 2.356323 2.619839 0.000000 4.131489 3.439053 4.728612 2.166792 2.713325 4.868377 1.097878 3.894037 2.175746 3.428256 2.744571 4.044860 2.774036 5.018057 4.061964 5.033141 5.242728 5.503844 2.853181 2.576400 5.920086 4.941696 4.767156 0.000000 4.869233 2.173037 2.747815 3.431946 4.734704 4.208175 3.893978 1.097433 3.447806 2.168842 4.705478 5.095310 5.886383 6.467705 7.108782 7.365760 3.031807 2.552736 5.276743 5.477736 4.897979 4.474169 5.878735 4.991464 0.000000 6.173063 3.451549 4.725162 3.926339 5.452643 5.953579 3.429644 2.169632 2.184597 1.095812 2.757096 2.784527 4.058608 4.073821 5.033063 5.047374 5.066430 4.815748 5.868187 5.914501 6.864164 6.093941 7.177138 4.342327 2.489868 0.000000 7.484253 5.055315 6.463237 5.036693 6.423859 7.405163 4.046668 4.065532 2.748971 2.777877 2.181511 1.095988 3.434857 2.171295 3.914452 3.439374 7.015017 6.566299 6.514934 6.784004 8.432010 7.289585 8.399374 4.537570 4.566685 2.307361 0.000000 6.093585 5.043000 6.452526 4.064616 4.801918 6.883446 2.779747 5.010685 2.749845 4.050563 2.181266 3.434711 1.096032 3.914003 2.171209 3.439109 6.730279 7.210895 5.117845 4.389487 7.892729 7.106340 6.741641 2.303160 6.014726 4.549718 4.345566 0.000000 9.598389 7.382389 8.849494 7.122493 8.383480 9.711422 5.889739 6.465445 4.708941 5.096500 3.455528 2.173590 3.914332 1.096011 3.436680 2.179949 9.352157 9.031584 8.409723 8.525771 10.769045 9.590919 10.450133 6.018504 6.989041 4.571653 2.493323 5.010005 0.000000 8.552003 7.374215 8.842019 6.466547 7.206142 9.313865 5.096494 7.103032 4.709770 5.893872 3.455764 3.914781 2.173710 3.436671 1.096015 2.179903 9.146037 9.510622 7.363198 6.767965 10.347683 9.441571 9.161985 4.562197 8.018524 6.033736 5.010459 2.493527 4.346152 0.000000 10.051116 8.319375 9.843022 7.694528 8.710753 10.518133 6.299127 7.684449 5.446352 6.301621 3.955205 3.444752 3.444500 2.183501 2.183513 1.095674 10.251334 10.277164 8.765747 8.533930 11.592008 10.503404 10.781674 6.040454 8.419735 6.054567 4.344140 4.344001 2.516137 2.516140 0.000000 C15H15N 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 0 194.16719999999992 AuxInfo=1/0/N:16,14,15,12,13,8,10,3,6,7,5,11,2,9,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3/rA:31NC3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s3;s4;s2;s7;s8s9;s9;s11;s11;s12;s13;s14s15;s3;s3;s5;s5;s6;s6;s1;s7;s8;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6249603 0.2476744 0.2204760 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= 8001 NPrTT= 40851 LenC2= 7219 LenP2D= 24122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.28D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -634.249071757572 -634.333396001546 -0.084324243975 -634.469373277590 -0.135977276044 -634.470236131049 -0.000862853459 -634.476507258239 -0.006271127190 -634.477378699554 -0.000871441315 -634.477393823434 -0.000015123880 -634.477396377708 -0.000002554274 -634.477413938602 -0.000017560895 -634.477414043889 -0.000000105287 -634.477414067871 -0.000000023982 -634.477414129871 -0.000000062000 -634.477414135652 -0.000000005781 -634.477414135796 -0.000000000143 -634.477414135819 -0.000000000023 -634.477414135824 -0.000000000005 -634.477414136 16 6.310909472151e+02 -3.427364059054e+03 1.184674189356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122604. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.82D-15 1.04D-09 XBig12= 5.37D+02 1.72D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.82D-15 1.04D-09 XBig12= 9.09D+01 2.60D+00. 93 vectors produced by pass 2 Test12= 7.82D-15 1.04D-09 XBig12= 3.33D-01 6.12D-02. 93 vectors produced by pass 3 Test12= 7.82D-15 1.04D-09 XBig12= 1.10D-04 1.03D-03. 58 vectors produced by pass 4 Test12= 7.82D-15 1.04D-09 XBig12= 3.68D-08 2.39D-05. 6 vectors produced by pass 5 Test12= 7.82D-15 1.04D-09 XBig12= 4.00D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 7.82D-15 1.04D-09 XBig12= 1.67D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 438 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.187 7.356 161.332 -4.303 5.631 87.820 443.433 16.008 336.741 -14.954 18.394 147.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1651.900S 2017-04-30T23:07:03.000+02:00 -13.98024 -9.92399 -9.92015 -9.91342 -9.90962 -9.90813 -9.90715 -9.90372 -9.90366 -9.90288 -9.90132 -9.90130 -9.89780 -9.89737 -9.89735 -9.89427 -0.82978 -0.78298 -0.76403 -0.71060 -0.69343 -0.67336 -0.66895 -0.64352 -0.58999 -0.56789 -0.54964 -0.53499 -0.52513 -0.48871 -0.46594 -0.45483 -0.42628 -0.41779 -0.40612 -0.40085 -0.39247 -0.38364 -0.38061 -0.37029 -0.36128 -0.35618 -0.34220 -0.33569 -0.32672 -0.32240 -0.30493 -0.29909 -0.29608 -0.28221 -0.27911 -0.23720 -0.22306 -0.21540 -0.19238 -0.16651 -0.05473 -0.03643 -0.03017 -0.00212 0.06380 0.08588 0.09535 0.10151 0.10279 0.11339 0.11672 0.11914 0.13448 0.13561 0.14253 0.14420 0.15039 0.15917 0.16815 0.17677 0.17873 0.18472 0.19317 0.19572 0.21258 0.21836 0.22104 0.22410 0.22865 0.23755 0.24876 0.26461 0.26856 0.27378 0.28604 0.29164 0.30209 0.30673 0.32154 0.32332 0.33222 0.33540 0.34004 0.35099 0.36257 0.36784 0.36843 0.37195 0.37942 0.38641 0.39063 0.39556 0.39779 0.40075 0.40474 0.41586 0.41815 0.42789 0.43769 0.44291 0.44500 0.46035 0.47068 0.47990 0.48485 0.49436 0.50738 0.51544 0.53096 0.55111 0.56035 0.57049 0.59989 0.61534 0.62173 0.62882 0.64782 0.65448 0.65717 0.67629 0.69424 0.72356 0.74675 0.77021 0.79979 0.82178 0.83236 0.88147 0.89317 0.91809 0.93303 0.93543 0.94115 0.96765 0.97183 0.98417 1.00421 1.01957 1.03871 1.05436 1.09338 1.09971 1.10558 1.12796 1.13776 1.16635 1.18203 1.21179 1.22294 1.23310 1.26495 1.30801 1.31967 1.36096 1.42843 1.45049 1.48742 1.49506 22.28965 22.43982 22.54169 22.55901 22.55965 22.59559 22.62129 22.62625 22.67248 22.68329 22.70048 22.72495 22.74828 22.77922 22.81976 31.50012 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 N C C 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 -0.314052 0.288056 -0.487007 0.275929 -0.530012 -0.434772 -0.565560 -0.402917 0.372718 -0.422902 0.325885 -0.398230 -0.396475 -0.236099 -0.237791 -0.243954 0.236010 0.206576 0.197078 0.232350 0.217141 0.190452 0.268746 0.238896 0.229925 0.238196 0.238050 0.238214 0.223808 0.223705 0.228037 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 16 N C C C C C C C C C C C C C C C -0.045306 0.288056 -0.044421 0.275929 -0.100584 -0.027179 -0.326664 -0.172992 0.372718 -0.184706 0.325885 -0.160179 -0.158262 -0.012292 -0.014086 -0.015917 0.00000 4.54432803e-01 -1.74198635e-01 3.95333008e-01 2.66186569e+02 7.35583489e+00 1.61332495e+02 -4.30281017e+00 5.63139267e+00 8.78204026e+01 -7.9141 -5.9974 -4.5633 -0.0005 -0.0002 0.0006 49.9572 57.8267 93.1325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.9324 57.8208 93.1322 111.2684 150.5803 224.0752 253.5389 277.6046 303.7681 344.9629 404.4780 406.4238 424.1809 449.1031 478.6467 506.9724 556.5859 580.7012 600.2145 618.6408 683.8714 701.8883 708.9562 728.5696 740.6757 770.8890 830.4879 849.0333 856.9304 888.9591 899.4435 918.7831 932.8908 957.7490 972.2574 987.9006 991.8717 993.2260 1014.3641 1020.2386 1045.3229 1065.2539 1083.5966 1134.4638 1156.9560 1172.2501 1184.2089 1187.7756 1193.8505 1205.0340 1227.2993 1252.4474 1259.9676 1296.6785 1306.6161 1314.4441 1333.6127 1367.7154 1374.3696 1381.3886 1417.2834 1439.1651 1440.6469 1447.8268 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