Gaussian 09 GINC-KIMIK2022 CBGUSER 000145643 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.1418 0 1 AuxInfo=1/0/N:11,12,7,8,13,14,9,10,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30NNC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s1;s2;s4;s5;s6;s6;s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5171.inp" -scrdir="/scratch/" chk=000145643.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145643 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 3 4 7 3 5 8 6 5 9 10 11 12 15 16 17 18 19 20 13 21 14 22 23 24 25 26 27 28 14 29 30 1.4741 1.4459 1.4903 1.4741 1.4459 1.4903 1.3509 1.4313 1.3875 1.3875 1.4961 1.4961 1.1028 1.1006 1.1013 1.1006 1.1027 1.1013 1.4061 1.0859 1.4061 1.0859 1.0982 1.1015 1.0975 1.1015 1.0982 1.0975 1.3961 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 3 3 5 1 1 2 1 1 5 2 2 4 3 3 11 1 1 1 15 15 16 2 2 2 18 18 19 4 4 13 5 5 14 6 6 6 23 23 24 6 6 6 26 26 27 9 9 14 10 10 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 7 7 5 8 8 2 6 6 5 9 9 4 10 10 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 13 21 21 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 13 30 30 104.8909 115.8208 113.8321 104.8892 115.8201 113.8291 110.1598 124.169 124.1709 109.9366 128.9903 120.9596 109.9375 128.9886 120.9603 122.1426 122.1439 115.7135 108.6384 113.9342 109.6993 108.4938 107.6038 108.2832 113.9348 108.6393 109.6971 108.4936 108.2845 107.6034 117.6942 121.3725 120.929 117.6942 121.3724 120.9292 111.6705 111.8225 111.3174 106.3301 107.2375 108.2019 111.8257 111.6674 111.3184 106.3285 108.2007 107.2392 121.3458 118.9924 119.6614 121.3455 118.9926 119.6615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 7 7 3 3 3 4 4 4 5 5 8 8 3 3 8 8 3 3 3 5 5 5 1 1 2 2 1 1 9 9 1 1 5 5 2 2 4 4 3 3 3 12 12 12 3 3 3 11 11 11 4 4 21 21 5 5 22 22 9 9 29 29 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 3 3 3 3 4 4 4 4 7 7 7 7 7 7 3 3 3 3 5 5 5 5 8 8 8 8 8 8 6 6 6 6 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 6 2 6 5 9 5 9 15 16 17 15 16 17 1 6 1 6 4 10 4 10 18 19 20 18 19 20 11 12 11 12 2 10 2 10 13 21 13 21 14 22 14 22 23 24 25 23 24 25 26 27 28 26 27 28 14 29 14 29 13 30 13 30 10 30 10 30 4.2563 -162.2406 -122.1236 71.3795 -2.5893 173.5027 125.012 -58.896 -174.1798 64.7588 -56.8072 64.0962 -56.9652 -178.5312 -4.2572 162.2395 122.1169 -71.3864 2.5918 -173.4991 -125.0053 58.9038 -64.7381 174.1997 56.8284 56.9804 -64.0818 178.5469 172.3475 -7.692 7.7102 -172.3293 -0.0016 176.4556 -176.46 -0.0028 -175.5526 3.7042 0.1626 179.4194 175.555 -3.7022 -0.1589 -179.4161 -151.0657 -32.0519 89.1095 28.9714 147.9852 -90.8534 32.0032 151.015 -89.1595 -148.0339 -29.0221 90.8034 -0.1616 179.6003 -179.4219 0.34 0.1612 -179.6006 179.4219 -0.3399 -0.0007 179.7596 -179.761 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6432 LenP2D= 21945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.58D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00271 0.00492 0.00725 0.00872 0.00960 0.01257 0.01506 0.01591 0.01739 0.01988 0.02062 0.02081 0.02083 0.02149 0.02159 0.02165 0.02427 0.03541 0.06789 0.06823 0.06941 0.07094 0.07356 0.07405 0.07411 0.07602 0.13735 0.15612 0.15677 0.15977 0.15999 0.16000 0.16000 0.16002 0.16010 0.16013 0.16071 0.16091 0.16162 0.16274 0.16414 0.16854 0.21978 0.22088 0.23298 0.23931 0.24376 0.24644 0.24906 0.24964 0.28750 0.32499 0.32756 0.32880 0.33092 0.33386 0.33410 0.33484 0.33590 0.33664 0.33754 0.33758 0.33888 0.33927 0.33956 0.34044 0.34149 0.34693 0.34970 0.35089 0.35293 0.35616 0.36837 0.37385 0.38053 0.41775 0.43088 0.44362 0.45150 0.46652 0.50971 0.62496 0.75282 RFO step: Lambda=-2.96009110D-07. 1 2 3 0.00119580 0.00000163 0.00000000 0.00000140 0.00000031 0.00000031 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 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 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 2.72866 2.66084 2.76774 2.72852 2.66096 2.76741 2.60829 2.69304 2.65466 2.65468 2.88133 2.88162 2.09214 2.09081 2.07839 2.09060 2.09201 2.07894 2.69094 2.06870 2.69093 2.06872 2.09235 2.08128 2.09998 2.08178 2.09216 2.09989 2.66878 2.07004 2.07005 1.91951 2.22309 2.11085 1.91951 2.22281 2.11150 1.81763 2.23080 2.23138 1.87846 2.28795 2.11605 1.87840 2.28815 2.11592 2.14895 2.14840 1.98503 1.96916 1.89615 1.92667 1.88634 1.89971 1.88353 1.89581 1.96994 1.92652 1.88599 1.88300 1.90022 2.05410 2.12355 2.10547 2.05414 2.12377 2.10521 1.90297 1.97885 1.98075 1.86005 1.85201 1.88127 1.97783 1.90265 1.98169 1.86052 1.88130 1.85195 2.11306 2.08066 2.08944 2.11310 2.08059 2.08947 0.13620 -2.92211 -2.74451 0.48037 -0.08740 3.09563 2.81286 -0.28730 -1.77142 2.42047 0.35835 1.65672 -0.43458 -2.49670 -0.13649 2.92178 2.74591 -0.47900 0.08815 -3.09477 -2.81352 0.28674 -2.42978 1.76228 -0.36860 0.42702 -1.66410 2.48821 3.06768 -0.02809 0.02842 -3.06734 -0.00046 -3.10563 3.10461 -0.00056 3.09833 -0.05519 0.00292 3.13260 -3.09774 0.05550 -0.00221 -3.13216 -2.52433 -0.45533 1.69877 0.57533 2.64432 -1.48476 0.46726 2.53599 -1.68681 -2.63241 -0.56368 1.49670 -0.00253 3.13076 -3.13234 0.00096 0.00259 -3.13085 3.13267 -0.00077 -0.00022 3.13318 -3.13347 -0.00008 -0.00001 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00007 0.00000 0.00006 0.00005 0.00008 0.00008 0.00001 0.00000 0.00004 0.00002 0.00003 -0.00007 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00005 0.00003 0.00001 -0.00001 0.00005 0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00006 -0.00002 0.00008 -0.00006 0.00002 -0.00011 0.00009 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00012 0.00012 0.00004 -0.00002 -0.00007 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 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 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00015 0.00003 -0.00001 0.00016 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00008 0.00010 0.00015 -0.00009 -0.00008 0.00002 -0.00001 -0.00001 -0.00012 0.00016 -0.00003 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00008 0.00008 -0.00001 0.00001 -0.00001 -0.00006 0.00002 0.00004 -0.00004 -0.00002 0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00008 -0.00062 -0.00057 -0.00002 0.00001 0.00056 0.00059 0.00228 0.00221 0.00232 0.00158 0.00151 0.00162 -0.00005 -0.00010 0.00074 0.00070 0.00004 0.00005 -0.00067 -0.00066 -0.00233 -0.00238 -0.00243 -0.00148 -0.00153 -0.00158 0.00012 0.00014 0.00018 0.00020 -0.00001 -0.00002 -0.00004 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 0.00008 0.00010 0.00009 0.00011 0.00014 0.00009 0.00006 0.00012 0.00007 0.00004 0.00035 0.00027 0.00039 0.00037 0.00029 0.00041 0.00005 0.00001 0.00006 0.00002 -0.00006 -0.00001 -0.00009 -0.00004 -0.00001 -0.00006 0.00003 -0.00001 -0.00007 -0.00003 -0.00003 -0.00001 -0.00006 0.00002 0.00014 -0.00009 0.00009 0.00008 0.00010 0.00010 0.00002 -0.00007 0.00004 0.00003 0.00007 -0.00015 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00010 0.00001 0.00012 0.00006 0.00002 0.00001 -0.00004 0.00041 0.00019 -0.00005 0.00047 -0.00024 -0.00014 0.00018 0.00010 -0.00005 0.00003 0.00000 -0.00001 -0.00008 0.00008 -0.00005 0.00010 -0.00004 0.00022 -0.00028 -0.00029 0.00013 0.00009 0.00014 -0.00004 -0.00007 -0.00025 0.00024 0.00017 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0.00006 -0.00011 0.00000 0.00012 0.00005 0.00002 0.00001 -0.00002 0.00039 0.00033 -0.00002 0.00046 -0.00008 -0.00016 0.00016 0.00013 -0.00007 0.00005 0.00000 -0.00004 -0.00005 0.00007 -0.00008 0.00002 0.00007 0.00037 -0.00036 -0.00036 0.00015 0.00008 0.00013 -0.00016 0.00010 -0.00028 0.00026 0.00016 -0.00006 -0.00006 0.00007 -0.00001 -0.00006 0.00001 0.00005 -0.00002 -0.00007 0.00014 0.00010 -0.00008 -0.00006 0.00010 0.00001 0.00002 -0.00006 -0.00009 0.00001 0.00005 0.00002 -0.00007 0.00000 0.00006 -0.00006 0.00188 0.00021 -0.00120 -0.00287 -0.00137 -0.00066 0.00149 0.00220 0.00459 0.00441 0.00468 0.00125 0.00107 0.00135 -0.00172 -0.00004 -0.00022 0.00146 0.00095 0.00038 -0.00053 -0.00110 -0.00280 -0.00307 -0.00286 -0.00113 -0.00140 -0.00119 0.00103 0.00064 -0.00102 -0.00141 0.00025 0.00076 -0.00037 0.00013 -0.00074 -0.00075 0.00006 0.00005 0.00038 0.00068 -0.00026 0.00004 0.00057 0.00063 0.00060 0.00093 0.00099 0.00096 -0.00217 -0.00218 -0.00214 -0.00253 -0.00253 -0.00250 -0.00011 -0.00009 -0.00010 -0.00008 0.00021 0.00023 -0.00009 -0.00007 -0.00002 -0.00004 -0.00004 -0.00006 2.72856 2.66080 2.76767 2.72848 2.66088 2.76739 2.60843 2.69297 2.65475 2.65475 2.88145 2.88174 2.09218 2.09073 2.07846 2.09060 2.09209 2.07880 2.69094 2.06871 2.69093 2.06872 2.09234 2.08131 2.10004 2.08168 2.09216 2.10001 2.66884 2.07006 2.07006 1.91950 2.22347 2.11118 1.91949 2.22326 2.11142 1.81748 2.23096 2.23151 1.87839 2.28800 2.11605 1.87836 2.28810 2.11599 2.14888 2.14842 1.98509 1.96953 1.89578 1.92631 1.88649 1.89979 1.88366 1.89565 1.97004 1.92624 1.88625 1.88316 1.90017 2.05404 2.12362 2.10546 2.05407 2.12379 2.10526 1.90295 1.97877 1.98089 1.86014 1.85193 1.88121 1.97792 1.90266 1.98171 1.86046 1.88121 1.85196 2.11311 2.08068 2.08937 2.11311 2.08064 2.08940 0.13808 -2.92190 -2.74571 0.47750 -0.08877 3.09497 2.81436 -0.28509 -1.76684 2.42488 0.36304 1.65797 -0.43351 -2.49535 -0.13821 2.92174 2.74569 -0.47755 0.08911 -3.09438 -2.81405 0.28565 -2.43258 1.75921 -0.37146 0.42589 -1.66550 2.48702 3.06871 -0.02745 0.02741 -3.06875 -0.00021 -3.10487 3.10424 -0.00043 3.09759 -0.05593 0.00298 3.13264 -3.09736 0.05617 -0.00247 -3.13213 -2.52376 -0.45470 1.69937 0.57626 2.64531 -1.48380 0.46509 2.53382 -1.68895 -2.63494 -0.56621 1.49420 -0.00265 3.13066 -3.13244 0.00087 0.00280 -3.13062 3.13258 -0.00083 -0.00024 3.13313 -3.13351 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000030 0.005633 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.756319e-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 1 1 1 2 2 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 3 4 7 3 5 8 6 5 9 10 11 12 15 16 17 18 19 20 13 21 14 22 23 24 25 26 27 28 14 29 30 1.4439 1.4081 1.4646 1.4439 1.4081 1.4644 1.3802 1.4251 1.4048 1.4048 1.5247 1.5249 1.1071 1.1064 1.0998 1.1063 1.107 1.1001 1.424 1.0947 1.424 1.0947 1.1072 1.1014 1.1113 1.1016 1.1071 1.1112 1.4123 1.0954 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 3 3 4 3 3 5 1 1 2 1 1 5 2 2 4 3 3 11 1 1 1 15 15 16 2 2 2 18 18 19 4 4 13 5 5 14 6 6 6 23 23 24 6 6 6 26 26 27 9 9 14 10 10 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 4 7 7 5 8 8 2 6 6 5 9 9 4 10 10 11 12 12 15 16 17 16 17 17 18 19 20 19 20 20 13 21 21 14 22 22 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 13 30 30 109.9799 127.3735 120.9428 109.9801 127.3574 120.9799 104.1427 127.8156 127.8487 107.6278 131.0901 121.2408 107.6243 131.1014 121.2331 123.126 123.0943 113.7336 112.8246 108.6411 110.3902 108.0794 108.8453 107.9184 108.6222 112.8691 110.3816 108.0593 107.8881 108.8748 117.691 121.6706 120.6348 117.6934 121.6833 120.6199 109.0321 113.3797 113.4888 106.5728 106.1122 107.7889 113.3211 109.0138 113.5424 106.5998 107.7908 106.1088 121.0694 119.213 119.7159 121.072 119.2088 119.7175 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 7 7 3 3 7 7 3 3 3 4 4 4 5 5 8 8 3 3 8 8 3 3 3 5 5 5 1 1 2 2 1 1 9 9 1 1 5 5 2 2 4 4 3 3 3 12 12 12 3 3 3 11 11 11 4 4 21 21 5 5 22 22 9 9 29 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 3 3 3 3 4 4 4 4 7 7 7 7 7 7 3 3 3 3 5 5 5 5 8 8 8 8 8 8 6 6 6 6 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 6 2 6 5 9 5 9 15 16 17 15 16 17 1 6 1 6 4 10 4 10 18 19 20 18 19 20 11 12 11 12 2 10 2 10 13 21 13 21 14 22 14 22 23 24 25 23 24 25 26 27 28 26 27 28 14 29 14 29 13 30 13 30 10 30 10 7.8035 -167.4246 -157.2487 27.5233 -5.0074 177.3665 161.1652 -16.4608 -101.4949 138.6825 20.532 94.9229 -24.8996 -143.0501 -7.8201 167.4058 157.3291 -27.445 5.0509 -177.3171 -161.2029 16.4292 -139.2163 100.9712 -21.119 24.4665 -95.3459 142.5638 175.765 -1.6094 1.6286 -175.7459 -0.0263 -177.9396 177.8812 -0.0321 177.521 -3.1619 0.1674 179.4845 -177.4872 3.1797 -0.1267 -179.4598 -144.6336 -26.0888 97.3322 32.9637 151.5085 -85.0705 26.7722 145.3017 -96.6472 -150.8259 -32.2964 85.7547 -0.1452 179.3793 -179.4697 0.0547 0.1484 -179.3844 179.4889 -0.0439 -0.0127 179.5178 -179.5348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:11,12,7,8,13,14,9,10,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30NNC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s1;s2;s4;s5;s6;s6;s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417386 0.000000 1.474099 1.474109 0.000000 1.445898 2.356005 2.314960 0.000000 2.355975 1.445918 2.314957 1.431314 0.000000 2.496971 2.497001 1.350928 3.599949 3.599957 0.000000 1.490311 3.551383 2.511518 2.460286 3.493654 3.224449 0.000000 3.551327 1.490315 2.511520 3.493599 2.460263 3.224530 4.298481 0.000000 2.557437 3.667655 3.677411 1.387537 2.453009 4.915541 3.167852 4.724814 0.000000 3.667625 2.557433 3.677397 2.453014 1.387533 4.915538 4.724896 3.167840 2.858918 0.000000 3.873541 2.979916 2.492776 4.750319 4.351928 1.496104 4.643738 3.267195 6.112922 5.488581 0.000000 2.979874 3.873554 2.492788 4.351860 4.750271 1.496100 3.267181 4.643883 5.488506 6.112845 2.533560 0.000000 3.782823 4.205313 4.640143 2.390750 2.777381 5.935798 4.480132 5.106064 1.406058 2.442990 6.956397 6.697255 0.000000 4.205297 3.782832 4.640140 2.777391 2.390747 5.935799 5.106144 4.480088 2.442993 1.406059 6.697348 6.956307 1.396055 0.000000 2.118385 4.387008 3.433013 2.742961 4.032628 4.171340 1.102751 5.240047 2.953818 5.116540 5.635137 4.035819 4.310069 5.205743 0.000000 2.182447 3.623305 2.878318 2.768783 3.552354 3.686535 1.100565 4.010657 3.455873 4.672959 4.940817 3.955495 4.589891 5.089037 1.788085 0.000000 2.130785 4.054163 2.756317 3.398183 4.311750 2.983897 1.101255 4.729215 4.193398 5.626140 4.383980 2.598591 5.531489 6.121067 1.778590 1.784503 0.000000 3.623132 2.182456 2.878173 3.552290 2.768859 3.686393 4.010516 1.100563 4.672885 3.456086 3.955228 4.940780 5.089058 4.590041 4.931660 3.460191 4.495654 0.000000 4.386897 2.118399 3.433039 4.032459 2.742824 4.171525 5.239956 1.102749 5.116302 2.953640 4.036085 5.635337 5.205473 4.309829 6.104844 4.931638 5.762387 1.788079 0.000000 4.054255 2.130763 2.756435 4.311786 3.398162 2.984114 4.729412 1.101258 5.626149 4.193312 2.598601 4.384333 6.121023 5.531411 5.762623 4.496061 4.921190 1.784519 1.778585 0.000000 2.870097 4.516449 4.225644 2.161751 3.445784 5.339192 3.117047 5.598145 1.085879 3.944747 6.668594 5.632413 2.173848 3.427613 2.536294 3.542699 4.074769 5.473365 6.094399 6.431148 0.000000 4.516411 2.870072 4.225617 3.445786 2.161746 5.339178 5.598236 3.117075 3.944747 1.085879 5.632475 6.668511 3.427612 2.173852 6.094641 5.473503 6.431113 3.543023 2.536190 4.074638 5.030537 0.000000 4.602218 3.961342 3.355535 5.573009 5.273412 2.158180 5.352970 4.346971 6.890251 6.401917 1.098182 2.637757 7.778525 7.572041 6.278726 5.778286 4.945348 5.052848 5.056219 3.644905 7.368126 6.547336 0.000000 4.119565 2.634304 2.694105 4.689282 4.006230 2.162577 5.127770 2.908144 6.030205 4.949705 1.101473 3.424370 6.678772 6.229986 6.087039 5.384171 5.076334 3.824860 3.423566 2.312795 6.723365 4.932350 1.760530 0.000000 4.408865 3.412042 3.024784 5.284188 4.827698 2.153269 4.928365 3.229011 6.667840 5.936330 1.097471 3.062053 7.499159 7.192712 5.992683 5.015890 4.611947 3.741428 4.028103 2.323939 7.234525 6.009549 1.767693 1.781259 0.000000 2.633995 4.119470 2.693982 4.005921 4.689058 2.162611 2.907643 5.127707 4.949380 6.029965 3.424578 1.101471 6.229670 6.678491 3.422782 3.824541 2.312403 5.383829 6.087038 5.076517 4.932020 6.723151 3.538726 4.149806 4.069023 0.000000 3.961040 4.602014 3.355367 5.273012 5.572648 2.158142 4.346879 5.353110 6.401464 6.889812 2.637926 1.098187 7.571533 7.778025 5.055779 5.053143 3.644955 5.778321 6.278912 4.945777 6.546907 7.367700 2.270401 3.538324 3.232634 1.760514 0.000000 3.412546 4.409220 3.025147 4.828196 5.284628 2.153276 3.229654 4.928794 5.936857 6.668270 3.061672 1.097470 7.193224 7.499637 4.028507 3.742385 2.324499 5.016208 5.993133 4.612476 6.010092 7.234902 3.231628 4.068715 3.224932 1.781243 1.767717 0.000000 4.693965 5.292722 5.668907 3.377112 3.865908 6.946160 5.243300 6.174456 2.155452 3.423098 8.012002 7.610768 1.088641 2.153677 4.882321 5.358303 6.298242 6.105034 6.239763 7.199971 2.491923 4.318902 8.808351 7.746944 8.567954 7.053083 8.483038 8.089568 0.000000 5.292703 4.693967 5.668900 3.865916 3.377108 6.946157 6.174545 5.243266 3.423100 2.155453 7.610865 8.011901 2.153678 1.088639 6.240053 6.105027 7.200020 5.358506 4.882086 6.298140 4.318899 2.491930 8.483571 7.053407 8.089045 7.746661 8.807820 8.568424 2.473534 0.000000 1.2854936 0.5219220 0.4073880 -9.92049 -9.92049 -9.89655 -9.89653 -9.89307 -9.89271 -9.88878 -9.87853 -9.87852 -0.90396 -0.82108 -0.76922 -0.72307 -0.67426 -0.67181 -0.64469 -0.61991 -0.60889 -0.57961 -0.53273 -0.52714 -0.48102 -0.45613 -0.44703 -0.41760 -0.40430 -0.40045 -0.38746 -0.38723 -0.37935 -0.37880 -0.37769 -0.35460 -0.35289 -0.34115 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0.000000 4.473556 2.908865 4.268926 3.466160 2.187989 5.431093 5.827349 2.933463 3.976752 1.094718 5.768437 6.798121 3.460679 2.194107 6.485450 5.915605 6.408927 2.384649 3.117261 3.966215 5.071378 0.000000 4.628623 4.052420 3.372685 5.634340 5.349372 2.156809 5.294269 4.128014 6.990236 6.521706 1.107225 2.615361 7.923393 7.725113 5.531937 6.313912 4.961051 5.214253 4.062068 3.700226 7.463710 6.676184 0.000000 4.184358 2.795397 2.763356 4.822376 4.146042 2.206941 5.249997 2.505223 6.207282 5.124726 1.101366 3.476276 6.894982 6.444303 5.703850 6.120393 5.127087 3.588602 2.302620 2.250385 6.900154 5.101879 1.770484 0.000000 4.524143 3.631063 3.175606 5.453735 5.018695 2.215938 5.218540 3.352988 6.847467 6.138036 1.111262 3.066990 7.705108 7.406373 5.782182 6.068154 4.730524 4.288068 3.598345 2.536399 7.406074 6.216382 1.773071 1.787664 0.000000 2.797427 4.184268 2.764240 4.146801 4.822164 2.206566 2.512286 5.249689 5.125548 6.206524 3.473674 1.101633 6.444444 6.894411 2.314517 3.596149 2.252905 6.123529 5.696686 5.131174 5.103026 6.899202 3.529449 4.253410 4.100820 0.000000 4.055586 4.630700 3.374677 5.353307 5.637620 2.156629 4.131305 5.293809 6.526269 6.993653 2.611557 1.107124 7.729750 7.927472 4.075175 5.215827 3.693406 6.315482 5.525869 4.963507 6.680680 7.466909 2.194572 3.533003 3.183022 1.770928 0.000000 3.621660 4.521545 3.171582 5.009694 5.448152 2.216688 3.340245 5.219112 6.127094 6.842226 3.073169 1.111211 7.396525 7.697609 3.593135 4.271403 2.517602 6.071954 5.778436 4.735233 6.203358 7.403068 3.198775 4.105944 3.207265 1.787860 1.772911 0.000000 4.714858 5.284102 5.734275 3.414578 3.901287 7.073871 5.230414 6.313228 2.179516 3.456944 8.186255 7.785674 1.095419 2.174427 5.542807 4.686083 6.205879 6.030907 6.838253 7.137921 2.516480 4.359011 8.968062 7.979036 8.777071 7.282438 8.661597 8.298937 0.000000 5.283989 4.714976 5.734245 3.901182 3.414578 7.073949 6.312663 5.231293 3.456940 2.179467 7.787046 8.185357 2.174447 1.095421 6.832394 6.032093 7.140952 4.683124 5.550753 6.203335 4.359161 2.516164 8.656614 7.282170 8.309695 7.978173 8.972141 8.769929 2.498285 0.000000 1.2622913 0.5215272 0.3790997 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6404 LenP2D= 21789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.71D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.266771392002 -575.317371706623 -0.050600314621 -575.472288793617 -0.154917086994 -575.036853395569 0.435435398048 -575.504210779207 -0.467357383638 -575.549844243660 -0.045633464453 -575.550505618000 -0.000661374340 -575.550532158845 -0.000026540846 -575.550536717098 -0.000004558253 -575.550681192598 -0.000144475500 -575.550681573410 -0.000000380812 -575.550681450439 0.000000122971 -575.550681612337 -0.000000161898 -575.550681618239 -0.000000005902 -575.550681618381 -0.000000000142 -575.550681618403 -0.000000000022 -575.550681618405 -0.000000000002 -575.550681618 17 5.729328041541e+02 -3.120865872756e+03 1.080400923886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.08405274e-01 1.80821086e-02 -8.31096869e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005976955 0.016634580 -0.015507653 0.006122948 -0.015815965 -0.016253425 0.015470753 -0.000226257 0.012585176 -0.017603848 0.010531063 0.006782099 -0.017485070 -0.011030313 0.006321197 -0.009911091 -0.000154448 0.003372714 -0.004718870 -0.011760466 0.007663387 -0.004841075 0.011339149 0.008199650 0.001205573 -0.006140162 -0.001402860 0.001145383 0.006209777 -0.001105909 0.001264811 0.010526202 0.003205719 0.001300458 -0.010636906 0.002788387 0.008815665 -0.009002509 -0.000453954 0.008734162 0.009118316 -0.000011950 0.000250698 -0.000769957 -0.000593356 0.002367445 0.005086177 -0.003907743 0.000794152 -0.000339146 0.000193839 0.002419069 -0.004879733 -0.004128953 0.000243754 0.000793317 -0.000542534 0.000842129 0.000310092 0.000188451 0.000237689 -0.006031076 0.000207151 0.000187884 0.006016185 0.000482061 -0.003715444 -0.003168170 0.001536153 0.003079862 0.002569272 -0.000889077 -0.005109789 0.005304215 -0.005302250 0.003121167 -0.002446214 -0.001011690 -0.003702729 0.003077862 0.001674724 -0.005077547 -0.005116146 -0.005567729 0.004301979 -0.001982307 0.000693577 0.004282929 0.001983566 0.000784800 0.017603848 0.006747585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.565843597272 -575.565902382953 -0.000058785681 -575.565949350808 -0.000046967855 -575.565945703890 0.000003646917 -575.565950272482 -0.000004568592 -575.565950293413 -0.000000020930 -575.565950325348 -0.000000031935 -575.565950327153 -0.000000001805 -575.565950327201 -0.000000000048 -575.565950327222 -0.000000000020 -575.565950327223 -0.000000000001 -575.565950327 11 5.725686232744e+02 -3.106258326597e+03 1.073181696549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 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 -14.029314 -14.029286 -9.962190 -9.931295 -9.931028 -9.930280 -9.930217 -9.893177 -9.893154 -9.888308 -9.887996 -9.885632 -9.882611 -9.882553 -0.920932 -0.831925 -0.759333 -0.712260 -0.688597 -0.665730 -0.651735 -0.619482 -0.611854 -0.578511 -0.535632 -0.523443 -0.496465 -0.461583 -0.454160 -0.420606 -0.408126 -0.406226 -0.394049 -0.387036 -0.386451 -0.379604 -0.368369 -0.355360 -0.352290 -0.342676 -0.339037 -0.330448 -0.313321 -0.310594 -0.298809 -0.290134 -0.282574 -0.247890 -0.211806 -0.187670 -0.126397 -0.019598 -0.005862 0.026205 0.076613 0.077701 0.083892 0.100304 0.101753 0.113702 0.116437 0.125524 0.126557 0.131198 0.131841 0.140475 0.145432 0.154507 0.161704 0.164064 0.179948 0.185840 0.190898 0.199602 0.209855 0.213879 0.216915 0.221718 0.240093 0.243571 0.250858 0.262287 0.270225 0.286205 0.288537 0.291088 0.309940 0.317681 0.320986 0.333258 0.342341 0.342400 0.353881 0.360626 0.362440 0.379922 0.381683 0.383163 0.398183 0.400901 0.410654 0.424725 0.428408 0.428846 0.449704 0.449973 0.456125 0.475027 0.479088 0.504655 0.508654 0.514303 0.522317 0.539751 0.571164 0.604834 0.621432 0.630379 0.639296 0.645360 0.676216 0.704576 0.716393 0.730597 0.756773 0.840629 0.870554 0.881730 0.920297 0.932729 0.938362 0.970118 0.972119 0.973549 0.982780 0.997184 1.036548 1.057692 1.063768 1.080460 1.088234 1.095266 1.105627 1.134606 1.148335 1.157381 1.171369 1.187156 1.188629 1.226559 1.255326 1.264577 1.284262 1.297841 1.398994 1.472441 1.510018 1.578846 22.315228 22.428085 22.535113 22.557784 22.572748 22.604035 22.618873 22.653475 22.683825 22.686397 22.752777 22.789657 31.523769 31.592644 22.045861 22.046264 15.958927 15.954037 15.952818 15.957418 15.957435 15.954167 15.956394 15.956284 15.956876 15.958080 15.956510 15.956890 1.762902 1.955087 1.539181 1.487947 1.497682 1.629095 1.621143 1.546590 1.436130 1.554670 1.549202 1.473024 1.524047 1.248038 1.504142 1.027621 1.582972 1.135152 1.025459 1.305012 1.225680 1.316251 0.962223 1.232380 1.171124 1.167767 1.086480 1.047126 1.294764 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2.694272 2.915826 3.968611 4.400165 57.407054 57.406842 57.396403 57.392814 57.404345 57.406508 57.389850 57.398121 57.397423 57.396652 57.395389 57.382596 80.069766 80.072401 5.725686232744D+02 PT2857.600S Mon Oct 2 21:38:24 2017 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.253314 -0.253259 0.268927 0.260876 0.260907 0.216154 -0.672489 -0.672463 -0.400279 -0.400260 -0.817012 -0.816984 -0.241045 -0.241045 0.232440 0.224580 0.259513 0.224585 0.232437 0.259503 0.245898 0.245889 0.219901 0.250896 0.221199 0.250891 0.219906 0.221191 0.226229 0.226229 0.00000 -9.93028 -9.93022 -9.89318 -9.89315 -9.88831 -9.88800 -9.88563 -9.88261 -9.88255 -0.92093 -0.83193 -0.75933 -0.71226 -0.68860 -0.66573 -0.65174 -0.61948 -0.61185 -0.57851 -0.53563 -0.52344 -0.49646 -0.46158 -0.45416 -0.42061 -0.40813 -0.40623 -0.39405 -0.38704 -0.38645 -0.37960 -0.36837 -0.35536 -0.35229 -0.34268 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15908 0.83116 0.80897 0.73817 0.94919 0.96193 1.19128 0.08387 0.09962 0.41676 1.15908 0.83116 0.80895 0.73800 0.94941 0.95633 1.19678 0.08362 0.09311 0.42334 1.17442 0.81416 0.76408 0.25974 0.91226 0.74257 0.87871 -0.09742 0.05330 0.22061 1.17431 0.81396 0.76230 0.31105 0.85583 0.91620 0.83320 -0.09991 -0.04283 0.21024 1.17431 0.81396 0.76232 0.31092 0.85465 0.91704 0.83346 -0.09963 -0.04257 0.20944 1.17423 0.81429 0.72469 0.39939 0.86960 0.85719 0.87876 -0.01770 -0.15298 0.25705 1.17423 0.81438 0.73289 0.72335 0.96608 0.79799 0.93056 0.21132 0.10794 0.21335 1.17423 0.81438 0.73288 0.72337 0.96526 0.79324 0.93613 0.21111 0.10564 0.21618 1.17431 0.81414 0.74261 0.53796 0.89712 0.93060 0.80989 0.02348 0.17955 0.28100 1.17431 0.81414 0.74261 0.53786 0.89727 0.93047 0.80987 0.02376 0.18054 0.28004 1.17423 0.81429 0.72306 0.73112 0.90805 0.89534 0.91191 0.22919 0.17841 0.23885 1.17423 0.81429 0.72307 0.73119 0.90859 0.89396 0.91265 0.22968 0.17694 0.23932 1.17439 0.81418 0.75073 0.52689 0.91807 0.91122 0.77813 0.10384 0.00401 0.26088 1.17439 0.81418 0.75074 0.52683 0.91777 0.91150 0.77814 0.10244 0.00522 0.26105 0.51274 0.25712 0.51110 0.25725 0.51283 0.22668 0.51115 0.25716 0.51279 0.25707 0.51271 0.22709 0.51548 0.25430 0.51547 0.25445 0.51089 0.27547 0.51613 0.23767 0.50960 0.27328 0.51594 0.23826 0.51091 0.27568 0.50965 0.27333 0.51642 0.26546 0.51642 0.26547 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.240005 -0.239785 0.277571 0.265634 0.266105 0.195463 -0.672098 -0.672430 -0.390660 -0.390878 -0.804447 -0.803910 -0.242340 -0.242256 0.230137 0.231648 0.260491 0.231695 0.230140 0.260201 0.230223 0.230080 0.213635 0.246201 0.217121 0.245807 0.213407 0.217017 0.218118 0.218113 0.00000 -5.75102505e-01 6.88100159e-03 -3.92675302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4618 0.0175 -0.9981 1.7701 -83.3884 -71.6794 -89.4921 -0.0646 0.6047 0.4178 -1.8684 9.8406 -7.9721 -0.0646 0.6047 0.4178 34.1076 0.1969 -6.0959 10.8102 -0.1249 1.3659 -2.1941 -0.2959 -5.5477 0.3307 -2669.3681 -1099.0180 -163.1767 -3.9980 27.9345 -4.5625 -9.8646 30.7296 -11.7245 -634.7485 -519.9016 -223.4526 -2.6181 14.0477 -1.4205 0 -575.5659503 3.816E-9 4.534E-5 -1.3891336,7.3162243,-5.9270908,-0.0480152,0.4495951,0.3106264 C01 [X(C12H16N2)] -0.5751025 0.006881 -0.3926753 @ -0.000034792 -0.000026063 -0.000221465 -0.000052955 0.000009725 -0.000125669 0.000093081 -0.000007657 0.000169625 -0.000043446 0.000048279 0.000085900 -0.000034510 -0.000029171 0.000073394 -0.000058791 -0.000006666 0.000021527 0.000042383 -0.000054483 0.000091147 0.000043003 0.000041703 -0.000064754 0.000018816 -0.000011169 -0.000017484 0.000021231 0.000019850 -0.000033947 -0.000046278 0.000006415 -0.000013294 0.000004072 -0.000031683 0.000017151 0.000006185 -0.000038921 -0.000006932 0.000011857 0.000040570 -0.000003395 -0.000036560 -0.000010241 -0.000003729 0.000011523 0.000017596 0.000005753 -0.000040324 0.000037783 -0.000003049 0.000025739 -0.000008011 -0.000015018 -0.000047514 0.000004837 0.000021558 0.000046410 -0.000011154 0.000057059 0.000006712 -0.000012830 0.000000135 -0.000001084 0.000011045 0.000003356 0.000007351 0.000008428 -0.000009769 0.000032764 0.000031167 0.000017027 -0.000013914 0.000039382 -0.000011357 0.000007671 -0.000010188 -0.000018957 0.000018383 -0.000013768 0.000014148 -0.000021607 -0.000038972 -0.000036524 0.000016763 -0.000000423 0.000002970 0.000017831 -0.000005378 0.000004591 172.1418 AuxInfo=1/0/N:11,12,7,8,13,14,9,10,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30NNC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s1;s2;s4;s5;s6;s6;s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000145643 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:11,12,7,8,13,14,9,10,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30NNC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s1;s2;s4;s5;s6;s6;s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24892.inp" -scrdir="/scratch/" chk=000145643-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 000145643 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000221 0.000048 0.024774 0.006668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.321044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.9420394998 172 400 172 51 51 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 30 30 30 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 0 172.1418 AuxInfo=1/0/N:11,12,7,8,13,14,9,10,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30NNC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s1;s2;s4;s5;s6;s6;s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277842 0.000000 1.443943 1.443872 0.000000 1.408059 2.286666 2.336026 0.000000 2.286669 1.408118 2.336018 1.425093 0.000000 2.536524 2.536819 1.380247 3.665637 3.665767 0.000000 1.464623 3.678869 2.607208 2.499704 3.657084 3.224943 0.000000 3.678873 1.464447 2.606806 3.657253 2.500059 3.224817 5.000009 0.000000 2.560498 3.622382 3.716465 1.404788 2.465945 5.006285 3.108330 4.906761 0.000000 3.622349 2.560675 3.716484 2.465860 1.404797 5.006497 4.906473 3.109211 2.882083 0.000000 3.929312 3.102622 2.555397 4.850897 4.460293 1.524735 4.738913 3.113075 6.243519 5.623725 0.000000 3.101381 3.929308 2.555150 4.459174 4.850354 1.524887 3.112234 4.738945 5.622270 6.242994 2.553762 0.000000 3.787020 4.190394 4.698696 2.420816 2.805946 6.053885 4.504053 5.230143 1.423987 2.469422 7.119406 6.860331 0.000000 4.190278 3.787149 4.698680 2.805839 2.420849 6.053943 5.229569 4.504850 2.469396 1.423980 6.861587 7.118477 1.412261 0.000000 2.151471 4.379582 3.240489 3.092829 4.320826 3.659126 1.107116 5.758984 3.501237 5.538047 5.171043 3.228360 4.918632 5.763198 0.000000 2.098856 4.189997 3.388894 2.593051 3.866835 4.193811 1.106408 5.485872 2.760947 4.926001 5.672045 4.174145 4.103686 4.999551 1.791679 0.000000 2.115948 3.981605 2.754219 3.335480 4.271248 2.987589 1.099835 5.116814 4.095359 5.582949 4.432999 2.626314 5.446209 6.059385 1.794985 1.783968 0.000000 4.191906 2.098377 3.390446 3.867170 2.591715 4.196129 5.488793 1.106296 4.925966 2.757930 4.176813 5.674952 4.998411 4.101357 6.334090 5.777356 5.662915 0.000000 4.378633 2.151801 3.237366 4.322885 3.096621 3.653542 5.757496 1.107045 5.541496 3.508225 3.221942 5.165449 5.768769 4.925636 6.386334 6.331686 5.924045 1.791303 0.000000 3.981021 2.115910 2.755204 4.269503 3.333958 2.991449 5.115672 1.100128 5.580461 4.093573 2.633822 4.436878 6.056622 5.443737 5.926860 5.656014 4.993196 1.783771 1.795498 0.000000 2.908392 4.473379 4.268646 2.187842 3.466130 5.430470 2.932068 5.827358 1.094709 3.976745 6.798070 5.766383 2.194265 3.460754 3.108399 2.389249 3.967151 5.915992 6.487939 6.406207 0.000000 4.473557 2.908865 4.268926 3.466159 2.187989 5.431093 5.827349 2.933464 3.976752 1.094718 5.768437 6.798121 3.460679 2.194107 6.485450 5.915605 6.408927 2.384650 3.117262 3.966216 5.071377 0.000000 4.628623 4.052419 3.372685 5.634340 5.349372 2.156808 5.294269 4.128014 6.990236 6.521706 1.107226 2.615361 7.923393 7.725112 5.531937 6.313911 4.961051 5.214253 4.062068 3.700226 7.463709 6.676183 0.000000 4.184358 2.795397 2.763356 4.822376 4.146042 2.206941 5.249997 2.505223 6.207282 5.124726 1.101366 3.476276 6.894982 6.444303 5.703850 6.120392 5.127087 3.588602 2.302620 2.250384 6.900153 5.101879 1.770484 0.000000 4.524143 3.631063 3.175607 5.453735 5.018695 2.215938 5.218541 3.352988 6.847467 6.138037 1.111262 3.066991 7.705109 7.406373 5.782182 6.068154 4.730524 4.288068 3.598345 2.536398 7.406074 6.216382 1.773071 1.787664 0.000000 2.797427 4.184268 2.764240 4.146802 4.822164 2.206566 2.512287 5.249689 5.125549 6.206524 3.473674 1.101632 6.444445 6.894411 2.314518 3.596149 2.252906 6.123529 5.696686 5.131173 5.103026 6.899202 3.529448 4.253410 4.100820 0.000000 4.055585 4.630700 3.374677 5.353307 5.637620 2.156629 4.131305 5.293809 6.526270 6.993654 2.611557 1.107124 7.729750 7.927472 4.075176 5.215827 3.693406 6.315482 5.525869 4.963507 6.680679 7.466909 2.194572 3.533003 3.183022 1.770928 0.000000 3.621660 4.521545 3.171582 5.009695 5.448152 2.216688 3.340245 5.219112 6.127094 6.842226 3.073169 1.111211 7.396525 7.697609 3.593136 4.271402 2.517602 6.071954 5.778436 4.735233 6.203357 7.403068 3.198775 4.105944 3.207265 1.787859 1.772911 0.000000 4.714859 5.284103 5.734276 3.414577 3.901286 7.073872 5.230414 6.313228 2.179516 3.456944 8.186255 7.785674 1.095419 2.174427 5.542807 4.686083 6.205879 6.030907 6.838253 7.137921 2.516481 4.359010 8.968061 7.979036 8.777072 7.282438 8.661597 8.298938 0.000000 5.283989 4.714975 5.734244 3.901181 3.414577 7.073949 6.312662 5.231293 3.456940 2.179466 7.787045 8.185357 2.174446 1.095421 6.832393 6.032093 7.140951 4.683124 5.550752 6.203335 4.359160 2.516163 8.656613 7.282170 8.309695 7.978172 8.972141 8.769928 2.498285 0.000000 C12H16N2 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 0 172.1418 AuxInfo=1/0/N:11,12,7,8,13,14,9,10,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30NNC3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s1;s2;s4;s5;s6;s6;s9;s10s13;s7;s7;s7;s8;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2622913 0.5215271 0.3790997 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= 6786 NPrTT= 34272 LenC2= 6404 LenP2D= 21789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.71D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.274728282252 -575.290513856644 -0.015785574392 -575.488268983016 -0.197755126371 -575.487846119487 0.000422863528 -575.564164432867 -0.076318313379 -575.565749412090 -0.001584979223 -575.565844452453 -0.000095040363 -575.565868454420 -0.000024001967 -575.565870006191 -0.000001551772 -575.565951220324 -0.000081214132 -575.565951633592 -0.000000413268 -575.565951569813 0.000000063778 -575.565951660280 -0.000000090467 -575.565951662998 -0.000000002717 -575.565951663429 -0.000000000431 -575.565951663463 -0.000000000034 -575.565951663460 0.000000000003 -575.565951663 17 5.725686409781e+02 -3.106258363436e+03 1.073181731295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282449. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.64D-15 1.08D-09 XBig12= 7.43D+02 2.24D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.64D-15 1.08D-09 XBig12= 1.36D+02 1.91D+00. 90 vectors produced by pass 2 Test12= 6.64D-15 1.08D-09 XBig12= 9.58D-01 1.34D-01. 90 vectors produced by pass 3 Test12= 6.64D-15 1.08D-09 XBig12= 2.13D-04 2.19D-03. 48 vectors produced by pass 4 Test12= 6.64D-15 1.08D-09 XBig12= 2.83D-08 1.96D-05. 5 vectors produced by pass 5 Test12= 6.64D-15 1.08D-09 XBig12= 1.98D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.08D-09 XBig12= 8.83D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.147 0.016 148.222 0.737 -0.008 76.050 484.516 0.007 273.883 2.664 -0.026 121.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1576.400S Mon Oct 2 21:45:08 2017 -14.02931 -14.02928 -9.96219 -9.93129 -9.93103 -9.93028 -9.93022 -9.89318 -9.89315 -9.88831 -9.88800 -9.88563 -9.88261 -9.88255 -0.92093 -0.83192 -0.75933 -0.71226 -0.68860 -0.66573 -0.65174 -0.61948 -0.61185 -0.57851 -0.53563 -0.52344 -0.49646 -0.46158 -0.45416 -0.42061 -0.40813 -0.40623 -0.39405 -0.38704 -0.38645 -0.37960 -0.36837 -0.35536 -0.35229 -0.34268 -0.33904 -0.33045 -0.31332 -0.31059 -0.29881 -0.29013 -0.28257 -0.24789 -0.21181 -0.18767 -0.12640 -0.01960 -0.00586 0.02621 0.07662 0.07770 0.08389 0.10030 0.10175 0.11370 0.11644 0.12553 0.12656 0.13120 0.13184 0.14048 0.14544 0.15451 0.16171 0.16406 0.17995 0.18584 0.19091 0.19960 0.20986 0.21389 0.21692 0.22172 0.24009 0.24360 0.25087 0.26229 0.27023 0.28622 0.28854 0.29110 0.30995 0.31769 0.32099 0.33326 0.34235 0.34241 0.35388 0.36063 0.36244 0.37993 0.38168 0.38316 0.39819 0.40092 0.41066 0.42473 0.42841 0.42885 0.44971 0.45000 0.45613 0.47503 0.47909 0.50465 0.50865 0.51430 0.52234 0.53974 0.57117 0.60484 0.62144 0.63039 0.63931 0.64536 0.67622 0.70458 0.71641 0.73060 0.75678 0.84063 0.87055 0.88173 0.92030 0.93273 0.93835 0.97012 0.97212 0.97354 0.98279 0.99718 1.03655 1.05770 1.06377 1.08046 1.08825 1.09526 1.10563 1.13461 1.14833 1.15740 1.17137 1.18716 1.18864 1.22656 1.25533 1.26458 1.28426 1.29785 1.39900 1.47245 1.51003 1.57885 22.31523 22.42808 22.53511 22.55778 22.57275 22.60404 22.61887 22.65348 22.68383 22.68640 22.75278 22.78966 31.52377 31.59265 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.240003 -0.239833 0.277618 0.265718 0.266116 0.195439 -0.672100 -0.672383 -0.390695 -0.390905 -0.804417 -0.803951 -0.242353 -0.242273 0.230137 0.231647 0.260494 0.231686 0.230128 0.260187 0.230225 0.230077 0.213629 0.246190 0.217122 0.245818 0.213418 0.217028 0.218121 0.218117 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 N N C C C C C C C C C C C C -0.240003 -0.239833 0.277618 0.265718 0.266116 0.195439 0.050177 0.049618 -0.160471 -0.160829 -0.127476 -0.127687 -0.024232 -0.024155 0.00000 5.65867417e-01 3.05961711e-04 4.05890537e-01 2.42147030e+02 1.61367562e-02 1.48222464e+02 7.36888759e-01 -8.32360562e-03 7.60496148e+01 -9.3291 -0.0005 0.0006 0.0006 4.2096 6.5112 13.2653 63.9074 106.5153 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.3646 63.8971 106.5130 113.8203 126.5636 132.2147 215.6538 221.4010 226.5316 264.5728 272.9161 324.4748 327.0350 339.7861 357.7297 387.1846 443.5438 507.8020 544.9731 558.8363 567.9477 630.9173 634.6452 656.0175 730.9048 740.7534 798.8749 819.9318 824.9375 887.8437 944.9728 946.4939 966.6271 987.4840 1002.7240 1018.7495 1062.3173 1076.2658 1109.7324 1112.7745 1115.1564 1125.6433 1147.0607 1171.9277 1224.3363 1230.1695 1263.4814 1308.3964 1339.4140 1354.2609 1392.4449 1407.2774 1431.6257 1440.4005 1444.4998 1455.2937 1459.3165 1464.5920 1477.2655 1487.3866 1489.4722 1491.6623 1503.2291 1508.5530 1515.2927 1613.4441 1617.7793 1678.1051 2935.0701 2938.7760 2964.3338 2965.3062 3014.3736 3015.7483 3036.4636 3037.5604 3090.7778 3094.4888 3110.3834 3112.9446 3128.4469 3140.6431 3152.2691 3166.8492 2.5942 2.9298 1.1928 3.8243 3.1810 1.1018 1.3249 2.4898 1.3462 2.5081 5.0503 2.2847 2.5684 3.7733 2.4499 2.6841 3.2595 3.5612 4.1416 5.5059 3.9890 7.7486 4.1948 4.9837 1.2307 4.2195 4.0440 3.7935 1.5356 1.3890 2.0065 1.2835 1.3312 2.0400 2.0246 2.0656 1.4739 2.5047 1.5380 1.3303 1.3823 1.4066 2.0471 1.1648 2.8499 2.8303 4.1569 1.6681 3.8031 5.6825 1.2349 1.2300 3.7624 1.2130 1.4857 1.6719 1.1302 1.0665 1.0552 1.0699 1.0564 1.0683 1.0568 1.2395 2.6181 7.4532 7.6053 7.4021 1.0475 1.0485 1.0378 1.0380 1.0895 1.0877 1.1003 1.1002 1.0933 1.0937 1.0962 1.0961 1.0845 1.0894 1.0944 1.1001 0.0000 0.0070 0.0080 0.0292 0.0300 0.0113 0.0363 0.0719 0.0407 0.1034 0.2216 0.1417 0.1618 0.2567 0.1847 0.2371 0.3778 0.5410 0.7247 1.0131 0.7581 1.8173 0.9955 1.2637 0.3874 1.3641 1.5206 1.5026 0.6157 0.6451 1.0557 0.6774 0.7329 1.1721 1.1994 1.2631 0.9800 1.7094 1.1159 0.9705 1.0128 1.0501 1.5869 0.9425 2.5170 2.5236 3.9098 1.6825 4.0199 6.1404 1.4107 1.4352 4.5433 1.4828 1.8265 2.0862 1.4181 1.3479 1.3567 1.3946 1.3809 1.4006 1.4070 1.6619 3.5419 11.4314 11.7275 12.2813 5.3168 5.3350 5.3733 5.3778 5.8326 5.8282 5.9774 5.9809 6.1536 6.1705 6.2486 6.2582 6.2538 6.3311 6.4075 6.5002 0.9878 1.5684 0.0005 7.7622 0.5096 0.0112 0.0470 0.4229 0.0415 1.8728 2.5020 0.2121 5.3409 3.9548 0.0630 1.1772 7.1565 0.8799 7.8866 9.1761 0.3583 0.5517 0.0224 1.0999 121.6545 0.3670 9.0609 0.4469 0.0004 5.3529 0.7888 0.0029 0.2177 0.0316 10.0524 33.4015 23.6652 1.9013 55.1888 12.8971 8.3711 9.3478 19.2318 3.1535 34.1388 0.4309 83.1028 1.4446 99.4968 79.4617 1.5267 6.6610 25.2116 14.8011 6.4372 14.3518 0.4041 34.5105 5.5030 18.0249 3.2403 25.0314 7.0792 32.3265 153.4434 25.0303 35.0086 309.1469 51.7695 178.5799 147.2970 13.6293 9.1426 62.5922 19.1334 66.6379 30.3775 34.2820 7.0047 9.0801 0.0424 19.7814 34.1270 19.1361 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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