Gaussian 09 GINC-KIMIK2065 CBGUSER 000192778 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.11706099999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,16.1,17.1,18.4/rA:33P4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4s8;s5;s5s10;s3s6s7;s7;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10822.inp" -scrdir="/scratch/" chk=000192778.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192778 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 31 16 16 14 14 14 14 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 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 2 4 5 6 12 8 9 10 11 12 27 12 13 28 9 19 20 21 22 11 23 24 25 26 14 15 16 29 17 30 18 31 18 32 33 1.4822 1.7723 1.7505 1.7845 1.2303 1.4955 1.4949 1.4938 1.4922 1.4024 1.0235 1.4039 1.435 1.0211 1.5135 1.0959 1.0969 1.0957 1.0959 1.5157 1.0951 1.1003 1.0938 1.0957 1.4102 1.4044 1.3956 1.0863 1.3956 1.0958 1.3985 1.0899 1.3988 1.0906 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 1 1 1 1 12 12 12 13 4 4 9 9 19 4 4 8 8 21 5 5 11 11 23 5 5 10 10 25 3 3 6 7 7 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 6 5 6 6 8 9 10 11 12 27 27 13 28 28 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 6 7 7 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 113.674 116.2926 115.7345 102.5319 95.5312 110.4336 117.7895 120.7762 121.5756 125.5529 109.3788 123.1368 125.9195 124.6897 118.9867 116.3023 114.7444 121.7109 120.3257 121.1175 110.7724 121.9525 114.4785 121.0136 120.2333 110.9043 114.8273 121.363 120.5988 120.1462 111.449 122.0881 114.464 120.055 120.4273 111.3899 114.7071 126.6492 118.5919 116.9241 122.3666 120.7092 119.097 121.1232 119.7798 119.0954 120.6368 120.2667 120.6113 119.4896 119.8991 120.7437 119.3365 119.9197 119.7432 120.1275 120.1291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 6 6 2 2 4 4 6 6 2 2 4 4 5 5 1 1 1 1 1 1 1 1 1 1 27 27 13 13 28 28 12 12 28 28 19 19 20 20 23 23 24 24 7 7 15 15 7 7 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 9 9 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 8 9 8 9 10 11 10 11 10 11 12 27 12 27 12 27 19 20 21 22 23 24 25 26 3 7 3 7 3 6 3 6 14 15 14 15 21 22 21 22 25 26 25 26 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -23.9884 -94.8583 102.3758 31.5059 -145.2384 143.8917 -47.1686 -122.0964 -171.8226 113.2497 87.3306 12.4029 59.3176 -107.1601 178.9547 12.4769 -75.4575 118.0648 136.4323 -1.625 -2.9754 -141.2217 131.6944 -7.23 1.3756 -137.9303 13.2502 -169.1948 179.2592 -3.1859 -1.7089 -178.94 -179.9662 2.8027 176.0265 -4.0842 -5.6739 174.2154 -146.0578 0.2708 0.3552 146.6838 -145.6212 0.3259 0.9654 146.9125 179.9887 0.0106 0.0974 -179.8807 180.0 -0.3691 -0.1148 179.5161 0.0179 -179.9668 179.9963 0.0117 0.0173 179.8855 -179.6149 0.2533 -0.114 -179.9871 179.8706 -0.0025 0.0963 179.9694 -179.7711 0.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8832 LenP2D= 28006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.28D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00227 0.00581 0.01118 0.01385 0.01402 0.01445 0.01773 0.01840 0.01989 0.02052 0.02085 0.02107 0.02110 0.02119 0.02128 0.02130 0.02234 0.02284 0.03425 0.03567 0.03690 0.03781 0.04087 0.04340 0.04611 0.04820 0.05380 0.07881 0.08486 0.10205 0.10883 0.12066 0.12150 0.12325 0.13454 0.14646 0.15713 0.15918 0.15999 0.16000 0.16000 0.16005 0.16111 0.16182 0.16258 0.16721 0.17691 0.17929 0.19652 0.21961 0.22002 0.22102 0.23216 0.23691 0.25323 0.26683 0.27133 0.27850 0.28767 0.29698 0.30089 0.30932 0.31608 0.32127 0.32843 0.33476 0.34005 0.34076 0.34155 0.34176 0.34206 0.34260 0.34269 0.34696 0.34766 0.34892 0.35185 0.35440 0.35740 0.41036 0.41452 0.42998 0.43798 0.44177 0.44886 0.45486 0.45970 0.46619 0.47410 0.51810 0.66020 0.92621 RFO step: Lambda=-6.52686140D-08. 1 2 0.00115284 0.00000094 0.00000067 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.01863 3.39585 3.33700 3.37164 2.39974 2.88363 2.86321 2.85278 2.85027 2.65236 1.93639 2.63676 2.69543 1.93129 2.86185 2.06695 2.07303 2.07112 2.06731 2.87571 2.06721 2.07007 2.07075 2.06784 2.68600 2.68339 2.66314 2.07535 2.66789 2.06227 2.67266 2.07031 2.67121 2.07082 2.06921 2.03809 1.99069 2.02939 1.78685 1.62381 1.95155 2.02606 2.05209 2.13034 2.18958 2.13056 2.00647 2.14600 2.23380 2.03877 2.01021 1.98828 2.03852 2.09474 2.05182 2.03069 2.05738 1.98548 2.05696 2.09725 2.01301 1.98842 2.04852 2.09995 2.03206 2.03641 2.06220 1.99104 2.03316 2.10354 2.02426 2.11122 2.18462 1.98732 2.04210 2.15104 2.09004 2.09964 2.09334 2.09020 2.08000 2.08565 2.11748 2.09916 2.08533 2.09869 2.11779 2.07406 2.09132 2.07971 2.10046 2.10300 0.08253 -1.10123 2.26987 1.08611 -2.03900 3.06042 -0.95662 -2.25824 3.10845 1.80683 1.39084 0.08922 1.08310 -2.07728 -3.07154 0.05127 -1.24550 1.87731 2.44085 -0.00570 -0.04011 -2.47705 2.30432 -0.16568 0.07651 -2.39438 0.28867 -2.85924 -2.83263 0.30265 0.11233 -3.02265 -2.99682 0.15139 3.09153 -0.05124 -0.08207 3.05835 -2.62105 -0.00118 0.02519 2.64505 -2.61246 -0.00229 0.01648 2.62665 -3.14030 0.00029 0.00243 -3.14017 3.13634 -0.01629 -0.00646 3.12410 0.00282 -3.13994 -3.13777 0.00266 0.00540 3.14064 -3.12494 0.01030 -0.00392 3.14113 3.13885 0.00071 -0.00022 3.13792 -3.13540 0.00274 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00008 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00010 -0.00004 -0.00001 -0.00004 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 -0.00002 0.00004 -0.00013 0.00006 -0.00002 -0.00005 -0.00014 -0.00016 0.00011 -0.00003 -0.00002 0.00004 -0.00003 -0.00003 0.00005 -0.00004 -0.00001 -0.00004 0.00006 0.00002 0.00020 0.00000 -0.00002 -0.00005 -0.00007 0.00004 0.00003 0.00001 0.00002 -0.00005 -0.00003 -0.00004 -0.00004 0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00173 0.00183 0.00165 0.00174 0.00162 0.00172 0.00096 0.00098 0.00099 0.00100 0.00099 0.00100 -0.00012 -0.00082 0.00001 -0.00069 -0.00012 -0.00082 0.00019 0.00021 0.00008 -0.00006 -0.00018 -0.00020 -0.00020 -0.00018 -0.00003 0.00013 0.00073 0.00089 0.00021 0.00004 0.00034 0.00017 0.00006 0.00006 -0.00007 -0.00007 0.00023 -0.00009 0.00032 -0.00001 0.00002 0.00010 -0.00004 0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00005 -0.00001 -0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00006 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 0.00002 -0.00012 -0.00002 -0.00006 0.00012 0.00001 -0.00006 0.00017 -0.00003 -0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00004 0.00001 -0.00016 0.00015 0.00005 0.00003 -0.00029 -0.00019 -0.00006 -0.00008 -0.00009 0.00023 -0.00015 0.00000 0.00000 0.00001 0.00024 -0.00014 -0.00012 -0.00015 0.00012 -0.00014 0.00008 -0.00014 0.00007 0.00009 0.00009 -0.00002 0.00011 0.00002 -0.00012 0.00002 -0.00015 0.00004 0.00007 -0.00001 0.00005 0.00004 -0.00009 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00038 -0.00019 -0.00027 -0.00008 -0.00020 -0.00001 0.00080 0.00088 0.00074 0.00082 0.00061 0.00069 -0.00029 -0.00081 -0.00037 -0.00088 -0.00019 -0.00070 0.00034 0.00001 -0.00014 -0.00024 -0.00001 0.00011 -0.00011 0.00009 0.00012 -0.00006 0.00067 0.00049 0.00021 0.00041 0.00021 0.00040 -0.00059 -0.00052 -0.00059 -0.00051 0.00026 0.00034 -0.00004 0.00003 0.00006 0.00026 0.00005 0.00025 0.00001 -0.00007 -0.00007 -0.00015 -0.00003 0.00010 0.00005 0.00017 0.00003 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-0.00163 -0.00037 -0.00158 -0.00030 -0.00151 0.00053 0.00022 -0.00006 -0.00029 -0.00019 -0.00009 -0.00031 -0.00009 0.00010 0.00007 0.00140 0.00137 0.00042 0.00045 0.00054 0.00057 -0.00053 -0.00046 -0.00065 -0.00058 0.00050 0.00024 0.00028 0.00002 0.00009 0.00036 0.00001 0.00029 0.00001 -0.00006 -0.00006 -0.00013 -0.00003 0.00004 0.00004 0.00012 0.00002 0.00000 0.00009 0.00007 0.00001 0.00001 -0.00006 -0.00007 0.00003 0.00000 0.00005 0.00002 -0.00005 -0.00001 -0.00005 -0.00001 3.01865 3.39590 3.33699 3.37149 2.39973 2.88367 2.86329 2.85278 2.85018 2.65250 1.93637 2.63674 2.69541 1.93129 2.86180 2.06696 2.07304 2.07113 2.06728 2.87569 2.06722 2.07009 2.07075 2.06785 2.68601 2.68339 2.66316 2.07536 2.66790 2.06228 2.67268 2.07032 2.67123 2.07082 2.06922 2.03811 1.99068 2.02927 1.78686 1.62391 1.95157 2.02572 2.05177 2.13011 2.18962 2.13043 2.00668 2.14589 2.23376 2.03874 2.01027 1.98848 2.03837 2.09458 2.05173 2.03083 2.05744 1.98557 2.05680 2.09727 2.01303 1.98855 2.04853 2.10006 2.03210 2.03624 2.06219 1.99085 2.03316 2.10364 2.02430 2.11125 2.18466 1.98726 2.04214 2.15099 2.09006 2.09964 2.09335 2.09020 2.07999 2.08565 2.11749 2.09916 2.08533 2.09869 2.11778 2.07406 2.09133 2.07972 2.10046 2.10300 0.08389 -1.09959 2.27125 1.08777 -2.03758 3.06212 -0.95486 -2.25638 3.11018 1.80865 1.39244 0.09091 1.08268 -2.07890 -3.07191 0.04970 -1.24580 1.87580 2.44138 -0.00547 -0.04017 -2.47734 2.30413 -0.16577 0.07621 -2.39447 0.28876 -2.85917 -2.83123 0.30402 0.11274 -3.02220 -2.99628 0.15196 3.09100 -0.05170 -0.08272 3.05777 -2.62055 -0.00094 0.02547 2.64508 -2.61238 -0.00193 0.01649 2.62694 -3.14028 0.00023 0.00237 -3.14030 3.13631 -0.01625 -0.00642 3.12421 0.00284 -3.13994 -3.13768 0.00273 0.00541 3.14065 -3.12501 0.01023 -0.00389 3.14112 3.13890 0.00072 -0.00027 3.13791 -3.13545 0.00272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000014 0.005071 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.427173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 2 4 5 6 12 8 9 10 11 12 27 12 13 28 9 19 20 21 22 11 23 24 25 26 14 15 16 29 17 30 18 31 18 32 33 1.5974 1.797 1.7659 1.7842 1.2699 1.526 1.5151 1.5096 1.5083 1.4036 1.0247 1.3953 1.4264 1.022 1.5144 1.0938 1.097 1.096 1.094 1.5218 1.0939 1.0954 1.0958 1.0943 1.4214 1.42 1.4093 1.0982 1.4118 1.0913 1.4143 1.0956 1.4135 1.0958 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 2 4 4 5 1 1 1 1 1 1 12 12 12 13 4 4 9 9 19 4 4 8 8 21 5 5 11 11 23 5 5 10 10 25 3 3 6 7 7 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 6 5 6 6 8 9 10 11 12 27 27 13 28 28 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 6 7 7 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 116.7738 114.0579 116.2756 102.379 93.0373 111.8157 116.0845 117.5763 122.0594 125.454 122.072 114.9622 122.9565 127.9871 116.8131 115.1764 113.9198 116.7986 120.02 117.5603 116.3499 117.879 113.7596 117.8552 120.1637 115.337 113.9281 117.3716 120.3181 116.4286 116.6776 118.1552 114.078 116.4913 120.5241 115.9818 120.9638 125.1698 113.8653 117.0035 123.2457 119.7507 120.3008 119.9397 119.7595 119.175 119.4991 121.3228 120.2732 119.4806 120.2462 121.3402 118.8348 119.8239 119.1588 120.3476 120.4933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 6 6 2 2 4 4 6 6 2 2 4 4 5 5 1 1 1 1 1 1 1 1 1 1 27 27 13 13 28 28 12 12 28 28 19 19 20 20 23 23 24 24 7 7 15 15 7 7 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 9 9 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 8 9 8 9 10 11 10 11 10 11 12 27 12 27 12 27 19 20 21 22 23 24 25 26 3 7 3 7 3 6 3 6 14 15 14 15 21 22 21 22 25 26 25 26 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 4.7287 -63.0959 130.0542 62.2296 -116.8264 175.349 -54.8104 -129.3875 178.101 103.5239 79.6892 5.112 62.057 -119.0191 -175.9862 2.9377 -71.3619 107.562 139.8502 -0.3263 -2.2981 -141.9246 132.0281 -9.4927 4.384 -137.1879 16.5394 -163.8222 -162.2979 17.3405 6.4358 -173.185 -171.705 8.6742 177.1315 -2.9357 -4.702 175.2308 -150.1751 -0.0678 1.4432 151.5505 -149.6832 -0.1315 0.9445 150.4961 -179.9257 0.0167 0.139 -179.9186 179.6991 -0.9335 -0.3699 178.9976 0.1614 -179.9053 -179.7811 0.1522 0.3094 179.9456 -179.0461 0.5901 -0.2245 179.9733 179.8427 0.0405 -0.0125 179.7894 -179.6452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.11706099999986 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,16.1,17.1,18.4/rA:33P4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4s8;s5;s5s10;s3s6s7;s7;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.482158 0.000000 2.591126 2.887551 0.000000 1.772282 2.728968 4.242508 0.000000 1.750506 2.749470 2.980264 2.748016 0.000000 1.784451 2.770893 2.218691 2.633422 2.903384 0.000000 3.941952 4.442869 2.355046 5.038379 4.740736 2.412873 0.000000 2.801569 3.115035 5.366410 1.495473 3.709192 3.967804 6.311587 0.000000 2.843750 3.687674 5.345740 1.494879 3.055524 3.978688 6.385511 1.513528 0.000000 2.834460 3.355168 2.844147 4.181123 1.493800 3.765090 4.979100 5.044787 4.482262 0.000000 2.885956 3.959512 2.981021 3.891220 1.492233 3.287821 4.546593 5.056407 4.219011 1.515685 0.000000 2.609931 3.178302 1.230262 3.922761 3.396477 1.402406 1.403860 5.175744 5.205668 3.705155 3.417745 0.000000 5.108887 5.414453 2.961394 6.381639 5.722631 3.765100 1.435011 7.620812 7.696917 5.627049 5.339485 2.514593 0.000000 6.343328 6.695213 4.350069 7.447405 7.006290 4.828717 2.424967 8.707728 8.796343 6.974222 6.550842 3.749728 1.410171 0.000000 5.340578 5.432092 2.832969 6.862105 5.729467 4.385029 2.487836 8.020866 8.084414 5.285134 5.303034 2.987149 1.404395 2.446150 0.000000 7.525988 7.768354 5.306979 8.743353 8.081451 6.115942 3.707428 9.984878 10.073846 7.851509 7.532142 4.927017 2.418782 1.395638 2.806079 0.000000 6.711455 6.722248 4.168579 8.255496 7.015436 5.775158 3.747261 9.398108 9.464988 6.415251 6.487895 4.380130 2.413735 2.803179 1.395589 2.419397 0.000000 7.690646 7.787204 5.241097 9.104896 8.092201 6.519124 4.227584 10.299249 10.378473 7.616708 7.511243 5.187016 2.793672 2.427222 2.429025 1.398510 1.398796 0.000000 3.666200 3.921715 6.146482 2.193024 4.726333 4.521340 6.784909 1.095881 2.273033 6.092144 6.008874 5.792533 8.136782 9.116816 8.664661 10.430490 10.041643 10.852617 0.000000 2.967206 2.771668 5.411652 2.272457 3.859375 4.395319 6.623957 1.096887 2.282513 4.986619 5.320541 5.418034 7.833430 8.997279 8.072696 10.206959 9.410831 10.398331 1.804648 0.000000 3.040625 3.809914 5.380878 2.273527 2.681789 4.416821 6.751512 2.280419 1.095715 3.941665 3.843276 5.472804 7.967549 9.151745 8.188042 10.363843 9.532646 10.540487 3.189807 2.644959 0.000000 3.719823 4.702009 6.112762 2.189360 3.831085 4.534313 6.899919 2.272037 1.095908 5.275642 4.759203 5.835537 8.256359 9.259077 8.763343 10.573851 10.146884 10.979203 2.618673 3.192629 1.805136 0.000000 3.663615 4.021438 3.883304 4.824823 2.191921 4.799773 6.066411 5.472217 4.829285 1.095126 2.277372 4.791847 6.660451 8.012438 6.211422 8.830739 7.254953 8.504319 6.558690 5.304593 4.073686 5.617519 0.000000 3.037344 3.204168 2.251644 4.657647 2.270019 3.768872 4.553238 5.513553 5.205824 1.100303 2.276630 3.352688 5.002616 6.388829 4.469603 7.163528 5.540289 6.808774 6.524251 5.346143 4.781435 6.070038 1.814171 0.000000 3.131010 4.240788 2.547302 4.212879 2.270945 2.911802 3.702023 5.542253 4.818675 2.270291 1.093776 2.788599 4.433287 5.569600 4.510900 6.550671 5.687276 6.607083 6.401074 5.885236 4.645515 5.289129 3.182313 2.616116 0.000000 3.730414 4.880599 4.059013 4.380278 2.186672 4.146869 5.447891 5.486349 4.393542 2.275964 1.095703 4.407132 6.239511 7.370068 6.241353 8.338257 7.370181 8.344259 6.419763 5.835924 3.901418 4.745271 2.628049 3.191455 1.808616 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2.837090 0.000000 7.186474 7.540418 4.288237 8.431940 7.604524 5.838300 3.773135 9.467322 9.854717 7.181665 7.025967 4.472136 2.442136 2.813541 1.411784 2.438551 0.000000 8.060989 8.468979 5.365831 9.121187 8.626648 6.541616 4.264078 10.097596 10.599059 8.362828 8.069626 5.274284 2.839406 2.448656 2.463161 1.414313 1.413544 0.000000 3.699564 4.139737 6.376603 2.208700 4.921774 4.213964 6.146972 1.093784 2.268769 6.351978 6.049700 5.562952 7.558603 8.186774 8.515180 9.592071 9.870748 10.365856 0.000000 2.881481 2.658956 5.647967 2.245300 4.214034 3.931430 5.960759 1.097000 2.243710 5.441517 5.586881 5.121367 7.328642 8.176418 8.055842 9.535764 9.432862 10.110562 1.861427 0.000000 2.927257 3.320160 5.913009 2.247188 3.062865 4.480051 6.818944 2.246270 1.095990 4.346641 4.415191 5.683876 8.173693 9.210840 8.688484 10.548246 10.097697 10.957227 3.170535 2.534200 0.000000 3.717854 4.590500 6.597682 2.197288 3.928228 4.725679 6.986804 2.270506 1.093971 5.392415 4.930408 6.079406 8.384095 9.230940 9.111934 10.608966 10.504767 11.196510 2.611341 3.173558 1.850447 0.000000 3.687675 4.072243 4.225132 4.906375 2.194361 4.785520 6.325362 5.946069 5.127421 1.093919 2.278834 4.966498 7.151327 8.519405 6.908221 9.509559 8.106656 9.335211 6.953394 5.953158 4.525872 5.719923 0.000000 3.003355 3.295783 2.466412 4.643420 2.235968 3.612114 4.731157 5.737234 5.356289 1.095433 2.235985 3.405541 5.445939 6.846869 5.143092 7.795582 6.360292 7.594721 6.680614 5.640115 4.999566 6.110998 1.863503 0.000000 3.087324 4.337412 2.653114 4.060429 2.243991 2.882390 3.947503 5.529875 5.034170 2.237000 1.095793 2.888992 4.763190 5.968329 4.831521 7.005004 6.068001 7.055946 6.218764 5.883901 5.109034 5.445376 3.165481 2.498164 0.000000 3.748360 4.984714 4.337542 4.314441 2.195238 4.221230 5.723562 5.721688 4.759007 2.281373 1.094254 4.600990 6.612655 7.786481 6.664129 8.833342 7.865430 8.876145 6.472495 6.183041 4.641837 4.950082 2.629748 3.168590 1.857081 0.000000 2.403429 3.571284 3.247113 2.469445 3.566944 1.024694 2.579008 3.526329 3.980931 4.572106 3.923881 2.141216 3.985906 4.750993 4.946187 6.137347 6.284795 6.803031 3.770572 3.946476 4.630540 4.484707 5.579320 4.563199 3.448352 4.649172 0.000000 4.197418 4.909491 3.237281 4.706937 5.316106 2.457933 1.021995 5.547558 6.218687 5.859826 5.335445 2.068300 2.078277 2.531206 3.379719 3.937271 4.519748 4.756151 5.669069 5.730349 6.803683 6.765160 6.947787 5.467658 4.512499 6.173972 2.293339 0.000000 6.468759 7.093816 4.912616 6.948235 7.471099 4.719045 2.636509 7.732255 8.456905 7.831286 7.251762 4.028824 2.187361 1.098228 3.452963 2.174531 3.911765 3.441626 7.713370 7.909896 9.083333 8.929844 8.921879 7.329508 6.282824 8.029626 4.504059 2.290077 0.000000 5.235608 5.568319 2.206791 6.668151 5.533655 4.166936 2.750153 7.749529 7.996925 5.039322 5.053479 2.775138 2.175649 3.443658 1.091309 3.928280 2.187687 3.456142 8.312322 7.678573 8.115745 8.707436 5.963144 4.183803 4.212340 5.982197 4.856301 3.750410 4.350758 0.000000 8.609237 9.122107 6.437942 9.305855 9.429604 6.905202 4.596716 10.145775 10.820815 9.493169 8.996034 5.916208 3.444068 2.169318 3.932620 1.095562 3.435761 2.182091 10.182626 10.254079 11.368956 11.318576 10.544298 8.848304 7.954265 9.760367 6.854519 4.617652 2.493546 5.023768 0.000000 7.733799 8.005937 4.714349 9.105497 7.988375 6.544977 4.662618 10.168389 10.473344 7.366654 7.341557 5.148321 3.430628 3.909353 2.164773 3.433301 1.095829 2.177085 10.652166 10.088392 10.621200 11.150459 8.200226 6.493236 6.444079 8.159211 7.094091 5.490451 5.007580 2.507786 4.344988 0.000000 9.135462 9.511802 6.379451 10.214241 9.656663 7.632765 5.358938 11.190222 11.690032 9.320564 9.047466 6.353481 3.934381 3.441806 3.453747 2.182693 2.183555 1.094980 11.452985 11.190836 12.037081 12.284366 10.261798 8.530216 8.033087 9.828311 7.893925 5.830454 4.346423 4.360977 2.519399 2.514185 0.000000 0.8634957 0.1716071 0.1543277 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= 210 210 210 210 210 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8745 LenP2D= 27516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.90D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1137.12973433593 -1136.69989834767 0.429835988254 -1137.40168637525 -0.701788027572 -1137.55855630586 -0.156869930613 -1137.64152459272 -0.082968286857 -1137.64709100035 -0.005566407638 -1137.64887171942 -0.001780719062 -1137.64906348868 -0.000191769268 -1137.64910787302 -0.000044384336 -1137.64911152778 -0.000003654758 -1137.64906477104 0.000046756734 -1137.64906309861 0.000001672429 -1137.64906540152 -0.000002302908 -1137.64906541930 -0.000000017778 -1137.64906546904 -0.000000049739 -1137.64906547182 -0.000000002778 -1137.64906547193 -0.000000000113 -1137.64906547198 -0.000000000045 -1137.64906547199 -0.000000000010 -1137.64906547 19 1.133732046869e+03 -5.577614012136e+03 1.852250478189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.18791450e-01 -4.19484851e-01 1.71412127e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 15 8 8 7 7 7 7 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 -0.015302376 -0.005872166 0.107163449 0.006395477 -0.004652833 -0.120369621 0.007149874 0.052159043 -0.031195404 0.004622309 0.001162396 0.003104129 0.000581340 0.001843802 0.000044909 0.010280667 -0.005971595 0.002425070 -0.007076243 0.006719476 -0.007348405 -0.009591002 -0.012663567 -0.005308931 -0.013852472 -0.001608834 0.008731967 0.000685234 0.015568106 -0.007340167 -0.001757092 0.009062756 0.011426652 0.012654570 -0.048604856 0.037052867 -0.014049910 -0.012443984 0.006886078 -0.001755475 0.000349111 -0.000709013 -0.011482433 0.008167035 -0.008223880 0.009170718 -0.005092040 0.004876731 0.002694000 0.006611756 -0.003999034 0.009651612 0.005896687 -0.002460109 0.000425182 -0.000591066 0.003848798 0.003856026 0.007916089 0.001943633 0.006782996 0.001692554 -0.006220189 0.001310115 -0.003801764 -0.000084723 -0.003853592 -0.000707451 0.003574521 -0.000945326 -0.008105926 0.005793939 0.002471999 -0.004006745 -0.006401482 -0.003019525 0.001096612 -0.001634563 -0.003406202 0.001332366 -0.000994653 -0.001695636 0.000219679 -0.000194871 -0.001713830 -0.006022138 0.004097144 0.002630258 -0.002866627 0.002574263 0.003257086 -0.001589929 0.001629103 -0.000056285 0.002657462 -0.001984790 0.004937936 0.002146592 -0.000703418 0.120369621 0.019306457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1137.67980917014 -1137.67982863629 -0.000019466150 -1137.67982742783 0.000001208460 -1137.67982889612 -0.000001468294 -1137.67982892820 -0.000000032078 -1137.67982894138 -0.000000013184 -1137.67982894267 -0.000000001290 -1137.67982894269 -0.000000000015 -1137.67982894271 -0.000000000023 -1137.67982894 9 1.132854908298e+03 -5.503420846115e+03 1.815559368487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.10053 0.10430 1.17434 0.81431 0.75566 0.60533 0.93834 0.81541 0.87505 0.19513 0.13078 0.08304 1.17448 0.81442 0.79392 0.11418 0.84637 0.84733 0.79653 0.07602 0.04831 0.12878 1.17441 0.81411 0.76749 0.30309 0.81344 0.92141 0.83041 -0.09965 -0.13351 0.13172 1.17434 0.81413 0.74721 0.54518 0.91348 0.89969 0.81498 0.10039 0.18553 0.24988 1.17435 0.81410 0.75194 0.54918 0.94745 0.88639 0.79244 0.07891 0.12716 0.21966 1.17442 0.81416 0.75711 0.51305 0.92047 0.90113 0.78086 0.05546 0.06366 0.21641 1.17443 0.81412 0.75637 0.53301 0.91261 0.91231 0.77573 -0.03944 0.14918 0.22417 1.17440 0.81420 0.75379 0.52748 0.93440 0.88652 0.78757 0.13788 0.03078 0.20888 0.51449 0.23892 0.50611 0.20878 0.50997 0.22712 0.51398 0.23972 0.51442 0.24260 0.50511 0.20126 0.51008 0.22813 0.51375 0.24030 0.48160 0.16566 0.49698 0.20221 0.51579 0.26707 0.50601 0.18854 0.51597 0.25719 0.51560 0.25734 0.51557 0.25469 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 P O O N N N N 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 1.294440 -0.577124 -0.296103 -0.480342 -0.423842 -0.812934 -0.471806 -0.420342 -0.366344 -0.388482 -0.387396 0.359653 0.477080 -0.444821 -0.341572 -0.196734 -0.212494 -0.255874 0.246585 0.285110 0.262906 0.246302 0.242980 0.293624 0.261789 0.245951 0.352748 0.300809 0.217140 0.305450 0.226843 0.227061 0.229739 0.00000 2.72830783e-01 -8.57507362e-01 1.72553323e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6935 -2.1796 4.3859 4.9464 -100.1091 -97.6296 -124.4278 -0.1410 -6.4992 -3.9995 7.2797 9.7592 -17.0389 -0.1410 -6.4992 -3.9995 114.3959 12.4730 56.1781 14.6473 -4.6490 36.4897 40.3261 14.6209 12.4225 -13.0043 -6813.4254 -1306.4853 -499.8497 -213.8852 -92.3978 -324.8188 -4.9348 -114.8805 25.6140 -1302.9653 -1440.5429 -297.4781 -69.0131 -18.1851 -136.9756 0 -1137.6798289 7.678E-9 2.236E-5 5.412313,7.2557178,-12.6680308,-0.1048528,-4.8319599,-2.9735569 C01 [X(C11H15N4O2P1)] 0.2728308 -0.8575074 1.7255332 @ 0.000008656 0.000025227 0.000013882 0.000014170 -0.000002765 -0.000009879 0.000009101 -0.000000006 0.000011213 0.000021156 -0.000035941 -0.000000987 -0.000010329 0.000015557 0.000030476 -0.000103037 -0.000088911 0.000012061 -0.000021943 0.000006760 -0.000004747 0.000026570 0.000009791 0.000012178 -0.000040256 -0.000011856 0.000037294 -0.000009730 -0.000012957 0.000039126 0.000014976 0.000000764 -0.000050884 0.000075980 0.000050845 -0.000042295 -0.000007093 -0.000002387 0.000001942 -0.000006476 -0.000002312 -0.000000166 -0.000026794 -0.000004870 -0.000013926 0.000010915 -0.000012366 0.000001260 0.000006073 0.000012341 -0.000003480 0.000012172 0.000004712 -0.000003929 -0.000022013 -0.000005254 -0.000000943 0.000007902 0.000035677 -0.000004394 0.000006786 -0.000006106 -0.000018108 -0.000001818 0.000001234 -0.000009265 0.000006442 0.000012478 -0.000007541 -0.000003523 0.000006984 -0.000004845 0.000003401 -0.000003432 0.000013931 -0.000006344 -0.000014428 0.000011480 0.000026273 0.000028025 0.000005085 0.000002386 -0.000002172 -0.000013662 -0.000002035 -0.000007552 0.000001591 -0.000002326 0.000001392 0.000007285 0.000004471 -0.000004937 -0.000003806 -0.000000177 0.000004609 -0.000001945 0.000006465 0.000001856 -0.000004003 251.11706099999986 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,16.1,17.1,18.4/rA:33P4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4s8;s5;s5s10;s3s6s7;s7;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000192778 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H15N4O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.11706099999986 0 1 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,16.1,17.1,18.4/rA:33P4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4s8;s5;s5s10;s3s6s7;s7;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11775.inp" -scrdir="/scratch/" chk=000192778-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 000192778 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 31 16 16 14 14 14 14 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 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 2 2 2 2 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 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| 0.000141 0.000046 0.088963 0.029016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.424615e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.3267535097 218 504 218 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.11706099999986 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,16.1,17.1,18.4/rA:33P4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4s8;s5;s5s10;s3s6s7;s7;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.597391 0.000000 3.056301 3.522835 0.000000 1.797008 2.892588 4.593068 0.000000 1.765866 2.823079 3.420986 2.776342 0.000000 1.784195 2.873741 2.327377 2.598530 2.939954 0.000000 4.014929 4.677223 2.366591 4.880145 4.934875 2.345554 0.000000 2.822975 3.190111 5.699213 1.525950 3.999802 3.717947 5.851473 0.000000 2.836506 3.529825 5.843060 1.515145 3.301069 4.058500 6.374177 1.514427 0.000000 2.868320 3.459979 3.196323 4.233589 1.509627 3.749171 5.237219 5.395011 4.750749 0.000000 2.912579 4.092490 3.282933 3.841302 1.508298 3.333808 4.820661 5.251592 4.521953 1.521762 0.000000 2.795137 3.513588 1.269889 3.972634 3.606192 1.403571 1.395315 5.053903 5.387421 3.882929 3.613422 0.000000 5.310948 5.850074 3.008353 6.289423 6.058668 3.721373 1.426360 7.267469 7.774403 6.092512 5.730538 2.536001 0.000000 6.440306 7.002345 4.405993 7.180883 7.298148 4.740944 2.428137 8.064809 8.693643 7.447989 6.969217 3.766036 1.421372 0.000000 5.776671 6.180069 2.926333 7.032187 6.249394 4.442978 2.504330 8.078063 8.446871 5.932566 5.769856 3.065454 1.419989 2.457595 0.000000 7.728210 8.223930 5.404119 8.557407 8.483718 6.070065 3.730520 9.457123 10.066810 8.470377 8.036615 4.979796 2.455123 1.409272 2.837089 0.000000 7.186474 7.540418 4.288238 8.431940 7.604524 5.838300 3.773135 9.467322 9.854717 7.181665 7.025967 4.472135 2.442136 2.813542 1.411785 2.438551 0.000000 8.060989 8.468979 5.365831 9.121187 8.626648 6.541616 4.264079 10.097596 10.599058 8.362828 8.069627 5.274283 2.839406 2.448656 2.463161 1.414312 1.413544 0.000000 3.699565 4.139737 6.376602 2.208699 4.921774 4.213963 6.146971 1.093784 2.268768 6.351977 6.049699 5.562953 7.558603 8.186773 8.515180 9.592070 9.870748 10.365856 0.000000 2.881482 2.658957 5.647967 2.245300 4.214035 3.931430 5.960759 1.097000 2.243710 5.441517 5.586882 5.121368 7.328642 8.176418 8.055842 9.535764 9.432863 10.110562 1.861427 0.000000 2.927258 3.320161 5.913009 2.247189 3.062866 4.480051 6.818944 2.246269 1.095990 4.346642 4.415192 5.683877 8.173693 9.210840 8.688484 10.548246 10.097697 10.957228 3.170534 2.534199 0.000000 3.717855 4.590501 6.597682 2.197289 3.928228 4.725679 6.986804 2.270506 1.093972 5.392416 4.930409 6.079407 8.384095 9.230940 9.111935 10.608966 10.504767 11.196510 2.611341 3.173558 1.850448 0.000000 3.687675 4.072244 4.225132 4.906376 2.194362 4.785520 6.325362 5.946069 5.127422 1.093919 2.278834 4.966498 7.151327 8.519404 6.908221 9.509558 8.106656 9.335211 6.953394 5.953159 4.525873 5.719924 0.000000 3.003355 3.295784 2.466412 4.643420 2.235968 3.612114 4.731157 5.737235 5.356289 1.095433 2.235985 3.405541 5.445939 6.846869 5.143092 7.795581 6.360292 7.594721 6.680614 5.640116 4.999567 6.110999 1.863503 0.000000 3.087324 4.337412 2.653113 4.060429 2.243991 2.882390 3.947503 5.529875 5.034170 2.237001 1.095793 2.888991 4.763190 5.968329 4.831520 7.005003 6.068001 7.055945 6.218764 5.883901 5.109034 5.445376 3.165481 2.498165 0.000000 3.748360 4.984715 4.337542 4.314441 2.195238 4.221230 5.723562 5.721689 4.759007 2.281373 1.094255 4.600991 6.612655 7.786481 6.664129 8.833342 7.865430 8.876146 6.472495 6.183041 4.641838 4.950082 2.629749 3.168591 1.857082 0.000000 2.403429 3.571284 3.247114 2.469444 3.566943 1.024694 2.579008 3.526329 3.980930 4.572106 3.923881 2.141217 3.985907 4.750993 4.946187 6.137347 6.284796 6.803032 3.770571 3.946476 4.630540 4.484707 5.579321 4.563199 3.448352 4.649173 0.000000 4.197419 4.909491 3.237281 4.706937 5.316106 2.457933 1.021995 5.547558 6.218687 5.859827 5.335446 2.068301 2.078277 2.531205 3.379719 3.937271 4.519748 4.756151 5.669069 5.730350 6.803683 6.765161 6.947787 5.467659 4.512499 6.173973 2.293340 0.000000 6.468760 7.093816 4.912616 6.948235 7.471099 4.719046 2.636510 7.732256 8.456905 7.831286 7.251763 4.028824 2.187362 1.098228 3.452963 2.174531 3.911765 3.441625 7.713370 7.909897 9.083333 8.929845 8.921879 7.329509 6.282824 8.029627 4.504060 2.290077 0.000000 5.235608 5.568319 2.206792 6.668151 5.533655 4.166936 2.750153 7.749530 7.996925 5.039322 5.053480 2.775138 2.175649 3.443657 1.091308 3.928279 2.187687 3.456141 8.312322 7.678574 8.115746 8.707436 5.963145 4.183804 4.212340 5.982198 4.856302 3.750410 4.350758 0.000000 8.609238 9.122108 6.437943 9.305855 9.429604 6.905203 4.596716 10.145776 10.820815 9.493169 8.996035 5.916208 3.444068 2.169319 3.932620 1.095563 3.435761 2.182091 10.182626 10.254080 11.368957 11.318577 10.544298 8.848304 7.954266 9.760368 6.854520 4.617653 2.493547 5.023768 0.000000 7.733799 8.005936 4.714349 9.105496 7.988374 6.544977 4.662618 10.168388 10.473343 7.366654 7.341557 5.148320 3.430627 3.909353 2.164773 3.433301 1.095828 2.177085 10.652166 10.088392 10.621200 11.150459 8.200225 6.493236 6.444079 8.159211 7.094091 5.490451 5.007580 2.507785 4.344988 0.000000 9.135462 9.511801 6.379451 10.214240 9.656662 7.632765 5.358938 11.190222 11.690031 9.320563 9.047467 6.353480 3.934381 3.441806 3.453747 2.182693 2.183555 1.094980 11.452984 11.190836 12.037081 12.284367 10.261797 8.530215 8.033087 9.828311 7.893925 5.830454 4.346422 4.360977 2.519398 2.514185 0.000000 C11H15N4O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.11706099999986 AuxInfo=1/0/N:18,16,17,14,15,8,9,10,11,13,12,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,16.1,17.1,18.4/rA:33P4O1O1NNNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;s4;s4s8;s5;s5s10;s3s6s7;s7;s13;s13;s14;s15;s16s17;s8;s8;s9;s9;s10;s10;s11;s11;s6;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8634957 0.1716071 0.1543277 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= 10153 NPrTT= 51143 LenC2= 8745 LenP2D= 27516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.90D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1137.15385548389 -1136.45639134437 0.697464139519 -1137.29151120436 -0.835119859985 -1137.62592621697 -0.334415012620 -1137.63806497818 -0.012138761210 -1137.67637885399 -0.038313875807 -1137.67872392941 -0.002345075417 -1137.67935433226 -0.000630402852 -1137.67957622582 -0.000221893557 -1137.67960684328 -0.000030617459 -1137.67961353234 -0.000006689061 -1137.67971552100 -0.000101988666 -1137.67971564864 -0.000000127634 -1137.67971570329 -0.000000054648 -1137.67971584777 -0.000000144483 -1137.67971588199 -0.000000034220 -1137.67971588281 -0.000000000817 -1137.67971588296 -0.000000000156 -1137.67971588302 -0.000000000055 -1137.67971588 19 1.132855473538e+03 -5.503421816893e+03 1.815559873962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185770. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.94D+02 1.39D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 9.37D+01 2.40D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.56D-01 7.17D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.91D-04 9.00D-04. 75 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.47D-08 2.30D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.98D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 8.43D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.896 -4.112 174.467 0.368 11.057 114.684 383.097 -2.188 335.606 5.785 43.765 229.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1960S 2017-10-18T17:36:29.000+02:00 -76.48480 -18.74895 -18.72958 -14.05526 -14.03580 -14.02423 -14.02273 -10.04921 -9.96255 -9.94375 -9.94290 -9.94230 -9.93653 -9.91548 -9.91331 -9.90901 -9.90609 -9.90298 -6.45536 -4.67213 -4.67133 -4.67065 -0.97781 -0.91194 -0.88537 -0.88028 -0.86245 -0.83233 -0.77333 -0.68951 -0.68089 -0.66380 -0.60634 -0.59127 -0.56804 -0.56587 -0.56331 -0.53959 -0.52180 -0.51475 -0.49157 -0.47152 -0.46698 -0.44330 -0.43992 -0.42802 -0.40231 -0.40082 -0.39094 -0.38209 -0.37123 -0.36301 -0.34626 -0.34203 -0.33777 -0.33231 -0.32506 -0.32254 -0.30854 -0.30823 -0.29949 -0.28184 -0.26385 -0.24868 -0.23100 -0.23037 -0.22549 -0.21628 -0.20924 -0.20040 -0.05005 -0.04197 -0.02545 -0.00461 0.00788 0.02434 0.03482 0.04135 0.05852 0.06419 0.07856 0.09225 0.09661 0.09838 0.10183 0.11003 0.12346 0.12512 0.12917 0.13356 0.13788 0.15257 0.15630 0.17092 0.18126 0.18506 0.19859 0.20793 0.21308 0.21923 0.22501 0.23018 0.23932 0.25158 0.25935 0.26433 0.26818 0.27511 0.28157 0.28533 0.29257 0.29347 0.30377 0.31192 0.31779 0.32450 0.32780 0.33949 0.34383 0.34747 0.35752 0.35985 0.36866 0.37500 0.38154 0.39052 0.39192 0.39369 0.39736 0.39993 0.40935 0.42312 0.42783 0.43584 0.44503 0.46501 0.47406 0.48754 0.50444 0.51203 0.53166 0.54323 0.55762 0.57607 0.59247 0.59728 0.61209 0.61530 0.62172 0.63345 0.64247 0.65554 0.67870 0.69817 0.71449 0.73992 0.77374 0.77817 0.79200 0.80940 0.82044 0.82181 0.83774 0.86513 0.88726 0.89813 0.90876 0.91200 0.92234 0.94151 0.95524 0.97775 1.00059 1.01188 1.01924 1.04549 1.08045 1.09324 1.09989 1.10629 1.12087 1.12810 1.18785 1.20573 1.22142 1.23316 1.26746 1.28785 1.30725 1.34246 1.36540 1.42612 1.44776 1.50071 1.63369 1.73389 4.70635 4.72152 4.78533 6.27857 22.28414 22.37861 22.43992 22.45321 22.54096 22.55358 22.58041 22.58454 22.62831 22.66967 22.76650 31.44330 31.46463 31.49259 31.52581 41.52708 41.55902 166.64830 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 P O O N N N N 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 1.295409 -0.577453 -0.296116 -0.480410 -0.424021 -0.813238 -0.471869 -0.420417 -0.366412 -0.388477 -0.387371 0.359623 0.477233 -0.444929 -0.341562 -0.196721 -0.212547 -0.255855 0.246620 0.285108 0.262926 0.246348 0.242975 0.293599 0.261743 0.245971 0.352757 0.300810 0.217189 0.305460 0.226823 0.227079 0.229725 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 17 18 P O O N N N N C C C C C C C C C C C 1.295409 -0.577453 -0.296116 -0.480410 -0.424021 -0.460480 -0.171059 0.111310 0.142861 0.148096 0.120343 0.359623 0.477233 -0.227740 -0.036101 0.030102 0.014532 -0.026130 0.00000 -1.95752511e-01 -1.00697977e+00 -1.65377068e+00 2.53895851e+02 -4.11224537e+00 1.74466650e+02 3.67924916e-01 1.10565451e+01 1.14684111e+02 -7.7659 -5.3245 -0.0013 -0.0012 -0.0012 7.5575 28.5300 31.8184 40.5059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5233 31.7581 40.3710 55.2767 63.3861 88.7984 109.5823 125.5742 137.5492 156.4598 193.4743 204.6941 229.9172 242.2698 280.2146 308.3761 340.5728 349.5511 372.9229 406.9086 432.5876 470.8549 500.5852 524.2657 580.7491 590.5515 613.7447 617.1334 696.1953 703.3123 733.3295 758.1415 767.3982 785.3972 806.4740 806.7574 819.4760 840.4417 855.7072 884.9382 899.5635 915.3605 971.6716 983.6972 996.0935 998.6408 1001.6249 1005.4217 1029.0007 1034.3104 1076.2330 1080.8770 1090.6403 1108.3242 1112.5656 1118.9188 1133.8433 1147.9594 1155.5621 1171.5800 1173.0098 1188.9234 1241.5121 1254.6700 1258.9400 1313.8818 1355.0285 1389.6800 1432.5329 1449.3272 1455.7706 1462.8210 1472.4536 1485.6961 1514.6895 1600.5199 1613.7719 1622.1614 3080.0442 3085.3223 3089.1287 3092.2429 3107.7015 3133.0551 3144.7491 3166.0836 3187.1721 3190.2674 3194.2740 3204.1629 3208.7728 3517.5995 3536.0821 4.6008 4.0028 4.2463 4.3195 3.1201 5.3711 7.8285 3.2968 5.1876 4.2100 4.5696 5.4485 4.4510 4.0631 4.8442 5.4768 6.4100 5.0789 4.5835 2.9257 6.0490 1.5951 4.1273 2.6553 5.8679 5.0579 6.4673 1.3203 1.9918 10.4792 6.4865 5.8511 1.7634 7.1112 1.1208 1.1092 8.2326 1.2780 5.0214 4.7490 4.5908 1.4339 1.3543 6.0193 1.1199 1.3099 1.2742 2.6414 3.0543 4.1222 1.2606 1.2657 1.5615 1.3283 1.3344 1.3157 1.2785 1.4033 1.3979 1.5976 1.0980 1.1125 3.2845 3.4460 2.1482 1.5327 1.8653 7.1196 2.4726 1.0776 1.0822 1.1804 1.1657 2.3473 2.2413 6.5523 4.7659 5.3371 1.0503 1.0488 1.0590 1.0585 1.0888 1.0867 1.0933 1.0997 1.1188 1.1188 1.0951 1.1179 1.1188 1.0774 1.0762 0.0022 0.0024 0.0041 0.0078 0.0074 0.0250 0.0554 0.0306 0.0578 0.0607 0.1008 0.1345 0.1386 0.1405 0.2241 0.3069 0.4381 0.3656 0.3756 0.2854 0.6669 0.2084 0.6094 0.4300 1.1660 1.0393 1.4353 0.2963 0.5688 3.0540 2.0552 1.9815 0.6118 2.5845 0.4295 0.4253 3.2573 0.5319 2.1664 2.1912 2.1888 0.7079 0.7534 3.4318 0.6547 0.7696 0.7532 1.5732 1.9054 2.5983 0.8603 0.8712 1.0943 0.9613 0.9731 0.9705 0.9684 1.0895 1.0998 1.2920 0.8901 0.9265 2.9827 3.1961 2.0060 1.5589 2.0179 8.1009 2.9896 1.3336 1.3513 1.4882 1.4891 3.0526 3.0297 9.8893 7.3128 8.2745 5.8703 5.8824 5.9542 5.9632 6.1954 6.2848 6.3704 6.4950 6.6961 6.7091 6.5834 6.7621 6.7870 7.8543 7.9285 0.6568 0.3264 1.9112 1.1540 3.0888 2.5748 6.2058 1.9068 5.9769 2.6103 16.2792 5.4955 3.9243 3.4177 18.8474 6.6056 2.8260 5.2439 5.4893 0.0208 48.5876 19.5978 13.7963 45.4040 47.2906 58.7132 0.7071 133.1480 46.7663 55.0479 82.4070 43.2757 94.2316 13.8999 31.1140 26.5308 5.0594 0.2828 19.5314 215.9390 127.4343 16.0577 0.1559 3.3585 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