Gaussian 09 GINC-KIMIK2068 CBGUSER 000271576 EM64L-G09RevD.01 15-Mar-2018 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 248.15339999999986 0 1 AuxInfo=1/0/N:19,18,8,9,10,15,16,13,11,14,12,17,4,7,6,5,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1OO1NN2NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s4s8;s5s9;s1s4s11;s6;s7;s13s14;s7s13;s2s3s14;s2;s18;s8;s8;s9;s9;s10;s10;s4;s6;s15;s16;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19730.inp" -scrdir="/scratch/" chk=000271576.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 000271576 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 16 16 16 14 14 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 15.9949146 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 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 13 13 14 14 15 16 18 18 18 19 19 19 12 17 18 17 10 12 26 6 11 13 27 14 16 30 9 10 20 21 11 22 23 24 25 12 15 16 15 17 28 29 19 31 32 33 34 35 1.2162 1.3872 1.47 1.2068 1.4792 1.4001 1.0161 1.3646 1.3036 1.4281 1.0282 1.3998 1.3848 1.0056 1.5337 1.5374 1.109 1.1059 1.509 1.1101 1.1126 1.1103 1.1152 1.5113 1.4203 1.4164 1.4054 1.4614 1.0784 1.0732 1.5132 1.104 1.1039 1.0972 1.0983 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 17 10 10 12 6 5 5 13 14 14 16 9 9 9 10 10 20 8 8 8 11 11 22 4 4 4 8 8 24 5 5 9 1 1 4 6 6 15 7 7 15 13 13 14 7 7 13 2 2 3 2 2 2 19 19 31 18 18 18 33 33 34 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 12 26 26 11 13 27 27 16 30 30 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 12 12 4 11 11 15 16 16 15 17 17 14 28 28 13 29 29 3 14 14 19 31 32 31 32 32 33 34 35 34 35 35 116.4826 121.3187 118.3947 118.7546 121.6565 114.0784 119.7461 114.389 109.0673 124.1983 126.7341 110.5469 110.0502 110.1728 109.8178 110.1809 105.9745 113.3786 109.564 108.9652 109.474 108.7247 106.4991 109.2885 109.7957 109.2359 110.9746 110.357 107.1538 127.4562 114.1506 118.3887 119.1794 125.6211 115.1995 127.4855 123.8798 108.4609 108.6449 123.1242 128.2308 106.4999 126.4773 127.0207 107.3261 123.41 129.2599 121.2128 108.9636 129.8234 103.9948 107.5283 107.5517 113.6708 113.6858 109.8837 111.0411 111.5124 111.4805 107.8348 107.8172 106.9529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 18 18 17 17 17 12 12 12 26 26 26 10 10 26 26 11 11 6 6 5 5 27 27 16 16 30 30 14 14 30 30 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 22 22 23 23 5 5 9 9 6 6 16 16 6 6 15 15 7 7 17 17 7 7 15 15 2 2 2 31 31 31 32 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 17 17 18 18 18 10 10 10 10 10 10 12 12 12 12 6 6 11 11 13 13 13 13 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 3 14 19 31 32 8 24 25 8 24 25 1 11 1 11 13 27 9 12 15 16 15 16 15 17 15 17 13 29 13 29 11 22 23 11 22 23 11 22 23 4 24 25 4 24 25 4 24 25 5 12 5 12 5 12 1 4 1 4 14 28 14 28 7 29 7 29 13 28 13 28 2 3 2 3 33 34 35 33 34 35 33 34 35 -0.2171 179.9206 179.9739 -59.1871 59.1064 -35.9119 -157.8516 84.9165 129.7939 7.8541 -109.3778 168.9161 -11.0217 3.2604 -176.6774 170.3154 29.3931 -3.5622 175.6483 24.7378 -160.6189 167.8008 -17.5559 0.1425 -179.9581 -179.7153 0.1841 -0.2677 -179.6021 179.5855 0.2511 -37.908 -160.5288 83.3147 83.573 -39.0477 -155.2043 -159.9272 77.452 -38.7045 60.268 -178.5048 -59.8749 -61.3503 59.8769 178.5068 -177.7175 -56.4903 62.1396 170.282 -8.8992 -67.0475 113.7714 48.9243 -130.2569 35.9707 -144.0961 -144.7417 35.1915 175.1081 -5.3871 -0.205 179.2997 -175.2279 4.0546 0.2929 179.5753 0.0409 -179.4603 -179.8518 0.6469 0.9274 -178.9192 -179.1939 0.9595 179.8101 -59.9015 59.5655 63.1846 -176.527 -57.06 -63.5289 56.7596 176.2265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8541 LenP2D= 27210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.45D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00554 0.00592 0.00622 0.00765 0.00827 0.01061 0.01273 0.01284 0.01365 0.01634 0.01687 0.01793 0.01827 0.01861 0.01878 0.01883 0.01928 0.02887 0.03322 0.03571 0.04284 0.04632 0.05087 0.05111 0.05378 0.05653 0.05680 0.05705 0.05829 0.06099 0.06190 0.07824 0.07852 0.08931 0.09399 0.11174 0.11203 0.12364 0.13522 0.15576 0.15860 0.15995 0.16000 0.16002 0.16003 0.16025 0.16164 0.19116 0.19787 0.22006 0.22170 0.22925 0.23478 0.23819 0.24464 0.24741 0.24950 0.25004 0.25081 0.25290 0.26541 0.26848 0.27945 0.28201 0.30414 0.31225 0.31292 0.32064 0.32381 0.32583 0.32654 0.32710 0.33045 0.33242 0.33258 0.33820 0.33868 0.33941 0.34074 0.36149 0.36220 0.36535 0.36987 0.39204 0.39712 0.42164 0.42514 0.43558 0.43909 0.44688 0.45142 0.46751 0.47256 0.48429 0.53305 0.65371 0.87344 1.00497 RFO step: Lambda=-4.32441852D-07. 1 2 3 0.00124767 0.00000209 0.00000000 0.00000162 0.00000149 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.39664 2.68230 2.81636 2.37057 2.78059 2.64399 1.93249 2.57160 2.50905 2.66010 1.94213 2.64248 2.61923 1.92537 2.91902 2.90779 2.08929 2.08910 2.88635 2.10230 2.10346 2.08855 2.10145 2.84015 2.70077 2.67177 2.66307 2.75790 2.05313 2.05618 2.88357 2.08830 2.08852 2.08863 2.08583 2.08571 2.01570 2.19149 2.08964 1.99623 2.08199 2.07851 2.13532 2.06934 1.91543 2.14431 2.22344 1.91946 1.91799 1.92126 1.89944 1.92143 1.88381 1.96804 1.89767 1.90963 1.91936 1.91009 1.85564 1.90555 1.89684 1.94340 1.92798 1.91652 1.87345 2.15747 2.00523 2.12029 2.10322 2.17379 2.00617 2.21040 2.18262 1.89016 1.88649 2.12780 2.26889 1.86170 2.20934 2.21214 1.87099 2.13227 2.27993 2.14694 1.91834 2.21790 1.86707 1.89267 1.89180 1.96269 1.96251 1.88490 1.91521 1.93773 1.93659 1.88887 1.88901 1.89509 0.00131 -3.14055 -3.11414 -0.99328 1.04888 -0.66695 -2.77106 1.45208 2.59719 0.49309 -1.56696 -3.06542 0.07753 -0.04065 3.10231 3.13124 -0.00566 -0.00219 3.11854 0.00351 -3.13954 3.14059 -0.00246 0.00159 -3.14044 -3.14143 -0.00028 -0.00159 3.14004 3.14152 -0.00004 -0.82133 -2.95466 1.30871 1.26932 -0.86401 -2.88383 -2.94134 1.20852 -0.81130 1.01001 3.09494 -1.12525 -1.09188 0.99305 3.05604 3.12992 -1.06834 0.99466 -2.91964 0.24415 -0.79856 2.36523 1.23377 -1.88563 0.17228 -2.97073 -2.98968 0.15048 3.14031 -0.00395 -0.00003 3.13890 -3.13938 0.00217 0.00098 -3.14066 -0.00094 -3.13986 3.14114 0.00222 0.00557 -3.13630 -3.13656 0.00475 -3.14038 -1.05312 1.05608 1.06674 -3.12918 -1.01998 -1.06550 1.02176 3.13096 0.00016 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00013 -0.00013 0.00008 0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00006 -0.00001 -0.00001 0.00002 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00006 0.00006 -0.00003 -0.00003 0.00000 0.00000 -0.00009 -0.00006 -0.00004 -0.00001 0.00009 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00005 0.00000 -0.00005 0.00000 0.00006 0.00003 0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00004 0.00005 -0.00002 0.00005 0.00001 -0.00003 -0.00005 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-0.00035 -0.00047 -0.00252 -0.00176 -0.00130 -0.00055 0.00243 0.00105 0.00114 -0.00023 -0.00074 -0.00081 -0.00081 -0.00044 -0.00051 -0.00052 -0.00043 -0.00050 -0.00050 -0.00023 0.00013 -0.00004 -0.00035 0.00001 -0.00016 -0.00049 -0.00013 -0.00030 0.00150 0.00084 0.00153 0.00087 0.00176 0.00111 -0.00017 -0.00043 0.00043 0.00018 -0.00020 0.00059 -0.00010 0.00069 -0.00132 0.00021 -0.00141 0.00012 0.00157 0.00078 0.00073 -0.00006 -0.00072 -0.00096 0.00022 -0.00002 -0.00006 -0.00007 -0.00005 -0.00010 -0.00010 -0.00008 -0.00018 -0.00018 -0.00016 2.39691 2.68225 2.81630 2.37066 2.78055 2.64366 1.93238 2.57195 2.50893 2.66011 1.94213 2.64261 2.61917 1.92533 2.91906 2.90776 2.08929 2.08912 2.88635 2.10223 2.10348 2.08852 2.10147 2.84013 2.70072 2.67173 2.66303 2.75773 2.05313 2.05615 2.88350 2.08827 2.08854 2.08864 2.08580 2.08568 2.01582 2.19155 2.08971 1.99646 2.08166 2.07842 2.13515 2.06961 1.91543 2.14439 2.22336 1.91931 1.91801 1.92120 1.89975 1.92129 1.88385 1.96799 1.89767 1.90940 1.91943 1.91018 1.85574 1.90576 1.89696 1.94324 1.92813 1.91632 1.87334 2.15768 2.00529 2.12003 2.10312 2.17365 2.00642 2.21027 2.18273 1.89018 1.88644 2.12776 2.26899 1.86173 2.20935 2.21210 1.87100 2.13222 2.27997 2.14676 1.91839 2.21804 1.86702 1.89268 1.89174 1.96277 1.96249 1.88493 1.91524 1.93777 1.93659 1.88883 1.88899 1.89509 0.00162 -3.14047 -3.11298 -0.99204 1.05013 -0.66558 -2.77006 1.45324 2.59477 0.49029 -1.56959 -3.06707 0.07613 -0.03868 3.10452 3.13254 -0.00628 -0.00106 3.12028 0.00132 3.14134 3.14024 -0.00293 -0.00093 3.14098 3.14045 -0.00082 0.00084 3.14110 -3.14053 -0.00027 -0.82206 -2.95547 1.30789 1.26888 -0.86452 -2.88435 -2.94177 1.20802 -0.81181 1.00978 3.09507 -1.12529 -1.09224 0.99306 3.05588 3.12943 -1.06846 0.99436 -2.91814 0.24499 -0.79703 2.36610 1.23553 -1.88453 0.17211 -2.97116 -2.98925 0.15066 3.14011 -0.00336 -0.00012 3.13959 -3.14070 0.00238 -0.00043 -3.14054 0.00063 -3.13908 -3.14131 0.00216 0.00486 -3.13726 -3.13635 0.00473 -3.14045 -1.05319 1.05603 1.06665 -3.12928 -1.02006 -1.06568 1.02158 3.13080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000029 0.005317 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.032626e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 13 13 14 14 15 16 18 18 18 19 19 19 12 17 18 17 10 12 26 6 11 13 27 14 16 30 9 10 20 21 11 22 23 24 25 12 15 16 15 17 28 29 19 31 32 33 34 35 1.2682 1.4194 1.4904 1.2545 1.4714 1.3991 1.0226 1.3608 1.3277 1.4077 1.0277 1.3983 1.386 1.0189 1.5447 1.5387 1.1056 1.1055 1.5274 1.1125 1.1131 1.1052 1.112 1.5029 1.4292 1.4138 1.4092 1.4594 1.0865 1.0881 1.5259 1.1051 1.1052 1.1053 1.1038 1.1037 -DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 17 10 10 12 6 5 5 13 14 14 16 9 9 9 10 10 20 8 8 8 11 11 22 4 4 4 8 8 24 5 5 9 1 1 4 6 6 15 7 7 15 13 13 14 7 7 13 2 2 3 2 2 2 19 19 31 18 18 18 33 33 34 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 12 26 26 11 13 27 27 16 30 30 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 12 12 4 11 11 15 16 16 15 17 17 14 28 28 13 29 29 3 14 14 19 31 32 31 32 32 33 34 35 34 35 35 115.4909 125.5632 119.7273 114.3758 119.2894 119.09 122.3451 118.5644 109.746 122.8602 127.3938 109.977 109.8928 110.0799 108.83 110.0896 107.9346 112.7601 108.7282 109.414 109.9711 109.44 106.3201 109.18 108.6808 111.3486 110.4654 109.8082 107.341 123.6141 114.8911 121.4838 120.5059 124.549 114.945 126.6465 125.055 108.2984 108.0879 121.9141 129.998 106.6677 126.5857 126.7464 107.1999 122.17 130.6301 123.0109 109.9128 127.0763 106.975 108.4417 108.392 112.454 112.4433 107.9969 109.7333 111.0237 110.9587 108.2244 108.2325 108.5807 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 18 18 17 17 17 12 12 12 26 26 26 10 10 26 26 11 11 6 6 5 5 27 27 16 16 30 30 14 14 30 30 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 22 22 23 23 5 5 9 9 6 6 16 16 6 6 15 15 7 7 17 17 7 7 15 15 2 2 2 31 31 31 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 17 17 18 18 18 10 10 10 10 10 10 12 12 12 12 6 6 11 11 13 13 13 13 14 14 14 14 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 3 14 19 31 32 8 24 25 8 24 25 1 11 1 11 13 27 9 12 15 16 15 16 15 17 15 17 13 29 13 29 11 22 23 11 22 23 11 22 23 4 24 25 4 24 25 4 24 25 5 12 5 12 5 12 1 4 1 4 14 28 14 28 7 29 7 29 13 28 13 28 2 3 2 3 33 34 35 33 34 35 33 34 0.075 -179.9401 -178.4273 -56.9105 60.0966 -38.2136 -158.77 83.1979 148.8083 28.2519 -89.7802 -175.6358 4.4423 -2.3289 177.7492 179.4068 -0.3242 -0.1252 178.6794 0.2013 180.1177 179.9426 -0.141 0.0912 180.066 180.0093 -0.0159 -0.091 179.9113 -180.0044 -0.0022 -47.0587 -169.2895 74.9833 72.7269 -49.5039 -165.231 -168.5263 69.2428 -46.4843 57.8693 177.327 -64.4721 -62.5603 56.8973 175.0982 179.3312 -61.2112 56.9897 -167.283 13.9885 -45.7539 135.5176 70.6896 -108.0389 9.8712 -170.2105 -171.2962 8.6221 179.9265 -0.2262 -0.0014 179.8459 -179.8732 0.1243 0.0562 -179.9463 -0.0537 -179.9007 -180.0258 0.1272 0.3194 -179.6965 -179.7119 0.2722 -179.9308 -60.3394 60.5088 61.12 -179.2887 -58.4405 -61.0486 58.5428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15339999999986 AuxInfo=1/0/N:19,18,8,9,10,15,16,13,11,14,12,17,4,7,6,5,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1OO1NN2NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s4s8;s5s9;s1s4s11;s6;s7;s13s14;s7s13;s2s3s14;s2;s18;s8;s8;s9;s9;s10;s10;s4;s6;s15;s16;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.376152 0.000000 7.054894 2.261788 0.000000 2.258225 9.839502 8.652458 0.000000 2.840383 6.546802 5.819297 3.526280 0.000000 4.195750 5.935828 5.661797 4.700110 1.364588 0.000000 6.948471 2.680805 3.660772 8.078861 4.572338 3.628701 0.000000 3.966326 10.273721 9.593857 2.460479 3.794021 4.423904 8.033387 0.000000 3.675540 8.832471 8.316041 2.932327 2.523689 2.938594 6.524474 1.533695 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85926 0.97036 0.83829 1.24261 1.13116 1.04061 0.39971 0.29688 0.30241 1.13233 0.85936 0.94333 0.89081 0.98260 1.19010 1.27174 0.15491 0.40069 0.48324 1.13243 0.85923 0.97297 0.83420 1.30547 1.07619 1.03401 0.43207 0.19048 0.37030 1.15918 0.83117 0.82622 0.69632 0.98346 1.00393 1.12023 0.14907 0.23018 0.34631 1.15982 0.83012 0.89888 0.76796 0.99849 1.04580 0.84913 0.04088 0.13315 0.22656 1.15922 0.83101 0.83395 0.76448 0.95207 0.93972 1.18457 0.15359 0.11333 0.45901 1.15914 0.83115 0.83312 0.71563 1.01115 0.98435 1.12597 0.13360 0.13525 0.43951 1.17428 0.81424 0.72447 0.62328 0.86350 0.88405 0.91936 0.10406 0.09306 0.19536 1.17423 0.81423 0.72303 0.62693 0.87286 0.89444 0.92410 0.09774 0.15958 0.20490 1.17433 0.81433 0.73102 0.63289 0.90769 0.81965 0.90096 0.16746 0.08041 0.16287 1.17427 0.81421 0.75820 0.36345 0.86512 0.89344 0.84301 0.02978 0.07588 0.20095 1.17448 0.81403 0.79127 0.22452 0.84149 0.87454 0.80042 0.11042 0.14896 0.12316 1.17433 0.81419 0.76258 0.28913 0.81917 0.92613 0.85221 -0.07396 -0.13526 0.22396 1.17427 0.81407 0.75420 0.36863 0.93276 0.79221 0.88502 -0.03292 -0.13911 0.24130 1.17429 0.81412 0.74771 0.55832 0.89463 0.94869 0.80223 0.07564 0.19714 0.22237 1.17424 0.81431 0.74507 0.48262 0.80971 0.95016 0.86866 0.09504 0.17384 0.27409 1.17448 0.81392 0.80238 0.15766 0.85535 0.88663 0.76635 0.08972 0.09673 0.16352 1.17442 0.81423 0.75213 0.59047 0.72382 0.88179 0.98005 0.01566 0.07974 0.20405 1.17420 0.81434 0.72720 0.67353 0.90005 0.89660 0.93510 0.16855 0.17330 0.22469 0.51141 0.26264 0.51297 0.27522 0.50920 0.25486 0.50845 0.26973 0.51299 0.26805 0.51128 0.27102 0.49482 0.18484 0.50078 0.22657 0.50829 0.18209 0.51875 0.21632 0.49194 0.17218 0.51350 0.25733 0.51361 0.25818 0.51085 0.27400 0.51131 0.26113 0.51116 0.26028 1.3987 7.5519 2.0094 7.9388 -60.7559 -108.3462 -118.3684 0.3874 4.0337 -5.8375 35.0676 -12.5227 -22.5449 0.3874 4.0337 -5.8375 59.7409 21.5971 85.1268 18.8930 10.0027 32.3068 -7.4099 -3.1394 32.8989 -14.0542 -8525.7985 -1028.8264 -338.0911 -212.4670 250.1859 -250.3868 -77.2391 310.8556 -85.0109 -1942.7809 -1907.9389 -254.3618 -37.6813 103.3337 -8.1933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15339999999986 AuxInfo=1/0/N:19,18,8,9,10,15,16,13,11,14,12,17,4,7,6,5,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1OO1NN2NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s4s8;s5s9;s1s4s11;s6;s7;s13s14;s7s13;s2s3s14;s2;s18;s8;s8;s9;s9;s10;s10;s4;s6;s15;s16;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.526607 0.000000 7.057722 2.351279 0.000000 2.316799 10.155565 9.007167 0.000000 2.792282 6.634474 5.847333 3.619901 0.000000 4.152138 5.954570 5.656787 4.759353 1.360833 0.000000 7.047568 2.686151 3.676698 8.233780 4.619260 3.613986 0.000000 4.170328 10.268152 9.646111 2.453670 3.808397 4.342521 7.925785 0.000000 3.820636 8.791924 8.298908 2.897369 2.518164 2.840317 6.412014 1.544677 0.000000 3.692899 10.817933 9.928227 1.471424 4.205772 5.052037 8.650067 1.538735 2.525431 0.000000 2.455449 7.956260 7.140162 2.447477 1.327734 2.320047 5.854264 2.558216 1.527390 2.895226 0.000000 1.268248 8.801071 7.620617 1.399138 2.387783 3.660443 6.980963 2.931931 2.643771 2.552916 1.502942 0.000000 4.979987 4.552948 4.460530 5.991572 2.386638 1.407662 2.253661 5.745471 4.247601 6.412004 3.600641 4.769614 0.000000 6.316104 2.357055 2.431258 7.824558 4.278958 3.646324 1.398341 7.929941 6.466913 8.463770 5.599456 6.485195 2.276810 0.000000 4.925715 3.734004 3.122499 6.425121 2.922635 2.534894 2.272653 6.660775 5.244310 7.115394 4.250287 5.078433 1.429184 1.409237 0.000000 6.383127 4.060861 4.708305 7.254344 3.715956 2.503328 1.386037 6.692323 5.173419 7.513599 4.821193 6.099870 1.413838 2.277294 2.304415 0.000000 7.192862 1.419414 1.254453 8.930209 5.514209 5.045530 2.498589 9.256118 7.827371 9.694870 6.841015 7.556259 3.713236 1.459417 2.599949 3.664474 0.000000 9.617836 1.490356 2.759871 11.390654 7.953934 7.374091 4.175641 11.654933 10.198789 12.139011 9.281589 10.016247 5.985811 3.731916 5.031324 5.551148 2.461041 0.000000 10.925390 2.424352 4.253548 12.579762 9.047335 8.301297 4.811671 12.630489 11.140273 13.223439 10.364672 11.224810 6.893687 4.769334 6.156948 6.182408 3.741082 1.525917 0.000000 4.226921 10.464825 9.790544 2.710305 4.096539 4.678238 8.185120 1.105607 2.184169 2.165239 2.916172 3.129319 6.028803 8.146502 6.878411 6.991814 9.437542 11.828114 12.817693 0.000000 5.251413 10.931343 10.481339 3.415255 4.670667 4.982903 8.471897 1.105505 2.186491 2.181388 3.500588 3.998755 6.379209 8.626345 7.426516 7.167490 10.002893 12.355467 13.248962 1.788085 0.000000 4.509757 8.504677 8.232117 3.837968 2.772131 2.678833 6.027752 2.174206 1.112491 3.476881 2.175148 3.449149 4.002563 6.245786 5.142460 4.735930 7.648020 9.942126 10.789504 2.440873 2.572476 0.000000 4.435889 8.818275 8.463749 3.462560 2.913559 2.984908 6.378905 2.183583 1.113101 2.891727 2.168777 3.282522 4.321814 6.542607 5.401020 5.109775 7.924884 10.242104 11.125608 3.088965 2.437730 1.781171 0.000000 4.409017 11.873530 10.934008 2.104361 5.242760 6.105080 9.712629 2.185961 3.492781 1.105213 3.923075 3.402689 7.470721 9.517410 8.159118 8.567483 10.734894 13.185586 14.282683 2.488220 2.535190 4.324417 3.885024 0.000000 4.161945 10.881689 10.056565 2.143144 4.440246 5.184118 8.696744 2.182671 2.804064 1.112039 3.238870 3.053680 6.512324 8.555733 7.246317 7.555927 9.792779 12.207178 13.265062 3.087912 2.501486 3.845110 2.727220 1.786275 0.000000 2.470601 10.784575 9.460317 1.022630 4.416570 5.641029 9.014175 3.358476 3.919616 2.168677 3.359874 2.045580 6.799356 8.491852 7.083569 8.111121 9.503470 11.953529 13.204730 3.487137 4.252254 4.842862 4.455910 2.384826 2.744932 0.000000 4.788677 6.573882 6.537491 4.940664 2.098716 1.027728 4.033994 4.003729 2.489446 4.932510 2.576589 4.062284 2.102665 4.367635 3.431300 2.723063 5.813609 8.036358 8.834291 4.404795 4.447270 2.097981 2.490471 5.956152 5.021656 5.904265 0.000000 4.193118 4.337023 3.088963 5.965098 2.793186 2.928251 3.325085 6.586413 5.294183 6.846117 4.059937 4.579838 2.252543 2.235707 1.086468 3.355402 3.007495 5.454225 6.734536 6.762338 7.460724 5.358424 5.549707 7.852454 7.023489 6.501955 3.936077 0.000000 7.056683 4.809362 5.732138 7.636510 4.288337 2.949011 2.170478 6.731866 5.244800 7.694409 5.207759 6.604982 2.277358 3.308732 3.372631 1.088084 4.627056 6.283716 6.709967 7.063030 7.048208 4.676801 5.082258 8.722767 7.699698 8.557358 2.770811 4.398625 0.000000 8.064458 2.377440 4.002870 9.235280 5.624991 4.568903 1.018860 8.837809 7.320800 9.609270 6.841318 7.993887 3.245948 2.130612 3.244351 2.162031 2.749485 3.783857 4.125033 9.097426 9.329148 6.878174 7.242820 10.671410 9.633198 10.026299 4.884814 4.260297 2.586520 0.000000 9.569455 2.117630 2.674990 11.454299 8.101959 7.631915 4.660681 11.811466 10.411161 12.288333 9.418666 10.060393 6.282680 4.041204 5.223436 5.989864 2.698226 1.105078 2.199483 11.890458 12.569352 10.139530 10.567601 13.300432 12.446256 11.968757 8.350903 5.510977 6.782494 4.387357 0.000000 9.628933 2.117078 2.718628 11.448371 8.124131 7.644459 4.655188 11.881758 10.430713 12.239503 9.443056 10.086743 6.293123 4.053769 5.243995 5.987273 2.721000 1.105196 2.199441 12.120573 12.604070 10.285855 10.415801 13.293153 12.240361 11.959919 8.358152 5.542656 6.772954 4.369764 1.788115 0.000000 11.776738 3.395380 4.888311 13.513265 10.023850 9.335264 5.892090 13.655767 12.175165 14.208889 11.347823 12.145705 7.928879 5.751065 7.110791 7.269369 4.596946 2.165388 1.105258 13.829831 14.299316 11.845063 12.172468 15.263903 14.253897 14.099931 9.900859 7.602856 7.814026 5.228318 2.546939 2.546389 0.000000 11.106687 2.682416 4.694813 12.639787 9.092013 8.263771 4.725606 12.603630 11.082129 13.196673 10.391028 11.320726 6.870905 4.876925 6.268537 6.046139 4.034033 2.180646 1.103774 12.876486 13.159791 10.750531 10.959000 14.276902 13.153305 13.301392 8.725009 6.931880 6.473588 3.950797 3.114981 2.549517 1.789683 0.000000 11.054831 2.682823 4.668866 12.645209 9.072325 8.252544 4.731688 12.537612 11.064108 13.242306 10.369015 11.297191 6.861717 4.866585 6.251358 6.049444 4.018362 2.179778 1.103710 12.659946 13.126973 10.610825 11.104220 14.283905 13.345836 13.309285 8.718640 6.906314 6.484583 3.971245 2.547966 3.114361 1.789723 1.792444 0.000000 1.2208022 0.1149490 0.1056942 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= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8478 LenP2D= 26979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.45D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -909.996115263179 -909.588828388204 0.407286874975 -910.148603132054 -0.559774743850 -910.279446264707 -0.130843132653 -910.345004948366 -0.065558683659 -910.375192952553 -0.030188004187 -910.377681234327 -0.002488281774 -910.378035568738 -0.000354334411 -910.378089121633 -0.000053552895 -910.378095258232 -0.000006136599 -910.378047648351 0.000047609882 -910.378045957865 0.000001690486 -910.378048097887 -0.000002140022 -910.378048093506 0.000000004381 -910.378048112722 -0.000000019216 -910.378048114551 -0.000000001829 -910.378048114578 -0.000000000027 -910.378048114617 -0.000000000039 -910.378048114599 0.000000000017 -910.378048115 19 9.068746894293e+02 -4.816082085575e+03 1.654200144079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.50300242e-01 2.97114200e+00 7.90553256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 7 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 -0.038001592 -0.047746099 -0.044233710 -0.006748538 0.021485802 0.000684463 0.010596818 -0.074812192 -0.002031665 0.007481150 0.021446613 0.007414719 -0.005099249 -0.012362972 0.005378492 -0.013624466 0.003310791 -0.015194051 0.011717919 -0.007839287 -0.000915884 0.008672213 0.003195106 -0.003759445 -0.006202673 0.010489447 0.006777946 0.000178755 -0.005105886 0.006450837 0.016063042 -0.008369845 -0.003434670 0.032482208 0.028996962 0.032326435 0.001884219 0.013330208 0.007356395 0.001030019 -0.004328821 -0.000560338 -0.000797338 0.003897368 0.000550360 0.004803580 -0.012716567 0.000602338 0.004754808 0.061070201 0.001347010 0.001755501 0.001828118 0.000044309 -0.008623834 0.001575454 0.000018352 -0.000289506 -0.003206961 0.001381432 -0.000939178 0.000334944 0.001284356 -0.000277689 0.002063371 0.000503652 -0.000867471 0.000870008 0.000015764 -0.003823259 -0.000253204 -0.000765330 0.002411880 0.002811886 -0.002048268 -0.002721029 -0.005522695 -0.003822446 0.003837210 0.003552284 0.004412343 0.001559064 -0.005383877 -0.000392272 -0.000740422 0.011051182 0.000651615 -0.011193848 0.003517256 -0.000074434 -0.003410742 -0.002649170 0.001180441 -0.003475267 -0.002643589 -0.001212504 -0.004714567 -0.002756633 -0.000031500 0.001189891 0.000331191 0.004351379 0.001132392 0.000539604 -0.004256121 0.074812192 0.014409008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -910.398046400858 -910.398107518294 -0.000061117436 -910.398104514516 0.000003003778 -910.398104040806 0.000000473710 -910.398104088439 -0.000000047634 -910.398104320971 -0.000000232532 -910.398104344185 -0.000000023213 -910.398104355200 -0.000000011015 -910.398104356442 -0.000000001242 -910.398104356583 -0.000000000141 -910.398104356603 -0.000000000020 -910.398104357 11 9.061946357796e+02 -4.791772509604e+03 1.642428030799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797678 -18.749273 -18.710082 -14.066183 -14.056195 -14.039536 -14.013842 -10.022685 -9.987165 -9.953782 -9.947879 -9.946264 -9.943839 -9.943120 -9.936999 -9.925346 -9.917969 -9.899764 -9.897000 -0.994450 -0.949203 -0.924372 -0.919830 -0.909475 -0.837135 -0.788398 -0.727522 -0.711512 -0.706305 -0.679097 -0.656766 -0.603865 -0.587203 -0.576083 -0.559639 -0.538222 -0.527891 -0.522033 -0.486148 -0.463846 -0.452616 -0.433891 -0.431988 -0.426945 -0.418777 -0.410801 -0.399872 -0.392594 -0.391049 -0.376287 -0.374265 -0.362005 -0.358293 -0.352847 -0.350395 -0.345722 -0.333685 -0.325404 -0.316428 -0.316182 -0.311412 -0.302399 -0.251410 -0.246566 -0.227237 -0.221701 -0.211800 -0.200266 -0.183717 -0.172754 -0.071094 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79768 -18.74927 -18.71008 -14.06618 -14.05620 -14.03954 -14.01384 -10.02269 -9.98716 -9.95378 -9.94788 -9.94626 -9.94384 -9.94312 -9.93700 -9.92535 -9.91797 -9.89976 -9.89700 -0.99445 -0.94920 -0.92437 -0.91983 -0.90948 -0.83714 -0.78840 -0.72752 -0.71151 -0.70630 -0.67910 -0.65677 -0.60387 -0.58720 -0.57608 -0.55964 -0.53822 -0.52789 -0.52203 -0.48615 -0.46385 -0.45262 -0.43389 -0.43199 -0.42695 -0.41878 -0.41080 -0.39987 -0.39259 -0.39105 -0.37629 -0.37427 -0.36201 -0.35829 -0.35285 -0.35039 -0.34572 -0.33368 -0.32540 -0.31643 -0.31618 -0.31141 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6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85918 0.97290 0.86536 1.26147 1.07407 1.03824 0.42464 0.26416 0.37263 1.13239 0.85932 0.94589 0.90541 0.97144 1.17449 1.26919 0.17695 0.40621 0.48290 1.13254 0.85915 0.97727 0.85597 1.30094 1.04177 1.03061 0.44484 0.21361 0.37798 1.15917 0.83119 0.82394 0.70239 0.96203 0.97961 1.16738 0.11900 0.16719 0.44514 1.15989 0.83003 0.90166 0.80059 0.98595 1.03045 0.84954 0.02366 0.12646 0.24731 1.15909 0.83116 0.82437 0.72969 0.96133 0.94989 1.19664 0.15615 0.15264 0.45706 1.15915 0.83114 0.83247 0.72232 1.00691 0.98921 1.11998 0.13607 0.14521 0.42951 1.17428 0.81425 0.72367 0.62950 0.85432 0.89079 0.91898 0.08160 0.10814 0.19432 1.17424 0.81423 0.72064 0.64270 0.87740 0.88688 0.91605 0.11811 0.15521 0.19371 1.17432 0.81434 0.73202 0.62600 0.90225 0.80408 0.92694 0.14554 0.06788 0.19206 1.17430 0.81426 0.75600 0.37499 0.85313 0.88974 0.84460 -0.01016 0.04815 0.22965 1.17453 0.81406 0.78874 0.22917 0.84542 0.88647 0.75806 0.10227 0.11797 0.17008 1.17430 0.81423 0.76169 0.26476 0.82378 0.92571 0.85663 -0.05580 -0.15028 0.21028 1.17428 0.81406 0.75563 0.36893 0.93377 0.79420 0.87946 -0.05109 -0.13836 0.22738 1.17430 0.81414 0.74673 0.57065 0.88536 0.94395 0.80756 0.08049 0.19831 0.22242 1.17425 0.81433 0.74447 0.48477 0.80651 0.94371 0.87129 0.09749 0.17578 0.26807 1.17458 0.81394 0.80014 0.21398 0.84425 0.86222 0.75544 0.08498 0.08668 0.17351 1.17444 0.81424 0.75023 0.59545 0.71295 0.88288 0.97844 0.01490 0.09031 0.19687 1.17422 0.81436 0.72600 0.68159 0.89037 0.89710 0.93164 0.16240 0.17440 0.22580 0.51178 0.25671 0.51291 0.28288 0.51095 0.27346 0.50811 0.26165 0.51498 0.26476 0.51333 0.27078 0.49174 0.18311 0.49694 0.21719 0.50399 0.18528 0.51204 0.22732 0.48509 0.17280 0.51278 0.25679 0.51310 0.25792 0.50727 0.27762 0.50917 0.26502 0.50910 0.26439 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N 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 -0.265169 -0.324210 -0.234686 -0.357047 0.044448 -0.418027 -0.371997 -0.389855 -0.499171 -0.385424 0.025343 0.113234 0.374695 0.241727 -0.443908 -0.380667 0.190275 -0.210705 -0.677886 0.231504 0.204212 0.215584 0.230243 0.220262 0.215890 0.325156 0.285872 0.310732 0.260635 0.342104 0.230436 0.228977 0.215105 0.225808 0.226509 0.00000 4.87633761e-01 3.41499046e+00 8.23885878e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2394 8.6800 2.0941 9.0147 -59.9143 -113.8128 -114.9157 3.5201 1.0725 -3.4035 36.3000 -17.5985 -18.7014 3.5201 1.0725 -3.4035 49.9424 43.7108 72.0785 7.4038 27.0963 32.0043 1.6865 -4.3568 38.9060 -7.0890 -8657.7368 -1098.6540 -229.3444 -124.5758 150.8751 -154.7733 -82.2958 203.6906 -69.5623 -2075.1528 -1949.1029 -232.5594 -47.0730 64.3342 -17.2871 0 -910.3981044 9.217E-9 5.902E-5 26.9881263,-13.0840897,-13.9040365,2.6170919,0.7973816,-2.5304117 C01 [X(C12H16N4O3)] 0.4876338 3.4149905 0.8238859 @ -0.000077649 -0.000138145 -0.000036308 0.000016770 -0.000048548 0.000007516 0.000004041 0.000041860 -0.000003338 -0.000019920 -0.000081143 0.000086290 0.000201510 -0.000130683 0.000065057 -0.000009925 0.000086741 -0.000133314 -0.000006725 0.000066645 -0.000181226 0.000016075 -0.000043172 0.000009119 -0.000032958 -0.000006483 -0.000006774 -0.000011158 0.000029882 -0.000070935 -0.000187659 0.000065934 -0.000021354 0.000149559 0.000120850 -0.000020553 -0.000088449 0.000002048 0.000024726 0.000022935 -0.000066146 0.000156538 -0.000000627 0.000070909 -0.000104421 -0.000016092 -0.000065857 0.000168109 -0.000031440 -0.000032585 0.000016990 -0.000005149 0.000040425 -0.000018398 0.000020973 -0.000048292 -0.000004410 -0.000000543 0.000015882 0.000001378 0.000006910 0.000013480 -0.000003055 -0.000013540 -0.000037538 0.000019829 0.000044766 0.000021986 0.000024901 -0.000007387 -0.000010197 0.000024005 -0.000001697 0.000004732 0.000012749 0.000001668 0.000042969 -0.000028340 0.000016437 0.000035536 0.000011439 0.000010004 -0.000012024 0.000006930 0.000012963 0.000002454 0.000017806 -0.000000836 0.000019400 -0.000048428 0.000003884 0.000002170 0.000007823 -0.000001822 0.000003866 0.000014120 -0.000011337 0.000015815 0.000003080 -0.000003144 0.000007572 0.000006085 -0.000000437 0.000009658 -0.000003636 248.15339999999986 AuxInfo=1/0/N:19,18,8,9,10,15,16,13,11,14,12,17,4,7,6,5,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1OO1NN2NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s4s8;s5s9;s1s4s11;s6;s7;s13s14;s7s13;s2s3s14;s2;s18;s8;s8;s9;s9;s10;s10;s4;s6;s15;s16;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000271576 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15339999999986 0 1 AuxInfo=1/0/N:19,18,8,9,10,15,16,13,11,14,12,17,4,7,6,5,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1OO1NN2NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s4s8;s5s9;s1s4s11;s6;s7;s13s14;s7s13;s2s3s14;s2;s18;s8;s8;s9;s9;s10;s10;s4;s6;s15;s16;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20414.inp" -scrdir="/scratch/" chk=000271576-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 000271576 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 16 16 16 14 14 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 15.9949146 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 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 0 0 0 2 2 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 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| 0.000328 0.000087 0.098100 0.028990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.382327e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1332.7517598362 222 520 222 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15339999999986 AuxInfo=1/0/N:19,18,8,9,10,15,16,13,11,14,12,17,4,7,6,5,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1OO1NN2NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s4s8;s5s9;s1s4s11;s6;s7;s13s14;s7s13;s2s3s14;s2;s18;s8;s8;s9;s9;s10;s10;s4;s6;s15;s16;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.526607 0.000000 7.057721 2.351278 0.000000 2.316800 10.155565 9.007167 0.000000 2.792282 6.634474 5.847332 3.619901 0.000000 4.152137 5.954570 5.656787 4.759352 1.360833 0.000000 7.047568 2.686151 3.676698 8.233780 4.619260 3.613986 0.000000 4.170328 10.268152 9.646110 2.453669 3.808397 4.342520 7.925785 0.000000 3.820636 8.791925 8.298907 2.897369 2.518164 2.840316 6.412014 1.544676 0.000000 3.692898 10.817933 9.928226 1.471423 4.205772 5.052036 8.650066 1.538735 2.525430 0.000000 2.455449 7.956260 7.140162 2.447476 1.327735 2.320047 5.854264 2.558216 1.527391 2.895225 0.000000 1.268247 8.801072 7.620617 1.399138 2.387784 3.660444 6.980964 2.931931 2.643772 2.552916 1.502942 0.000000 4.979987 4.552948 4.460529 5.991572 2.386638 1.407663 2.253661 5.745471 4.247601 6.412004 3.600642 4.769615 0.000000 6.316104 2.357055 2.431257 7.824558 4.278958 3.646325 1.398342 7.929941 6.466914 8.463770 5.599457 6.485196 2.276811 0.000000 4.925714 3.734004 3.122498 6.425121 2.922636 2.534895 2.272652 6.660775 5.244311 7.115394 4.250288 5.078434 1.429185 1.409237 0.000000 6.383127 4.060862 4.708305 7.254344 3.715956 2.503328 1.386037 6.692323 5.173419 7.513598 4.821193 6.099871 1.413838 2.277295 2.304416 0.000000 7.192861 1.419414 1.254453 8.930209 5.514208 5.045530 2.498589 9.256117 7.827371 9.694870 6.841015 7.556259 3.713236 1.459416 2.599948 3.664474 0.000000 9.617836 1.490356 2.759871 11.390654 7.953933 7.374091 4.175641 11.654932 10.198789 12.139010 9.281589 10.016248 5.985810 3.731915 5.031323 5.551148 2.461041 0.000000 10.925389 2.424352 4.253548 12.579762 9.047335 8.301297 4.811671 12.630488 11.140273 13.223439 10.364672 11.224810 6.893686 4.769334 6.156947 6.182408 3.741082 1.525917 0.000000 4.226921 10.464825 9.790544 2.710305 4.096540 4.678238 8.185120 1.105607 2.184169 2.165239 2.916173 3.129319 6.028803 8.146503 6.878412 6.991814 9.437542 11.828114 12.817693 0.000000 5.251413 10.931343 10.481339 3.415254 4.670667 4.982902 8.471896 1.105504 2.186490 2.181387 3.500588 3.998755 6.379209 8.626345 7.426516 7.167490 10.002892 12.355467 13.248961 1.788085 0.000000 4.509756 8.504678 8.232116 3.837968 2.772131 2.678832 6.027752 2.174206 1.112490 3.476881 2.175148 3.449149 4.002562 6.245786 5.142460 4.735930 7.648019 9.942125 10.789504 2.440873 2.572476 0.000000 4.435889 8.818275 8.463749 3.462559 2.913559 2.984907 6.378905 2.183583 1.113101 2.891727 2.168777 3.282522 4.321815 6.542607 5.401021 5.109775 7.924883 10.242104 11.125609 3.088965 2.437729 1.781171 0.000000 4.409016 11.873530 10.934007 2.104361 5.242760 6.105079 9.712629 2.185961 3.492781 1.105214 3.923074 3.402689 7.470722 9.517410 8.159118 8.567483 10.734894 13.185586 14.282683 2.488219 2.535190 4.324417 3.885023 0.000000 4.161945 10.881689 10.056564 2.143143 4.440246 5.184117 8.696744 2.182671 2.804064 1.112039 3.238869 3.053680 6.512324 8.555733 7.246317 7.555927 9.792778 12.207177 13.265062 3.087911 2.501486 3.845110 2.727219 1.786275 0.000000 2.470601 10.784575 9.460316 1.022630 4.416571 5.641028 9.014174 3.358476 3.919617 2.168677 3.359873 2.045579 6.799356 8.491852 7.083569 8.111121 9.503469 11.953529 13.204730 3.487137 4.252253 4.842862 4.455910 2.384826 2.744932 0.000000 4.788677 6.573883 6.537490 4.940664 2.098716 1.027728 4.033994 4.003729 2.489446 4.932509 2.576589 4.062285 2.102665 4.367636 3.431301 2.723063 5.813609 8.036358 8.834291 4.404795 4.447270 2.097981 2.490471 5.956152 5.021655 5.904265 0.000000 4.193118 4.337023 3.088963 5.965098 2.793186 2.928251 3.325085 6.586413 5.294183 6.846116 4.059937 4.579838 2.252543 2.235707 1.086468 3.355402 3.007495 5.454225 6.734535 6.762338 7.460723 5.358423 5.549706 7.852453 7.023489 6.501955 3.936077 0.000000 7.056683 4.809363 5.732138 7.636510 4.288337 2.949012 2.170479 6.731866 5.244800 7.694409 5.207760 6.604983 2.277358 3.308733 3.372631 1.088084 4.627056 6.283716 6.709967 7.063031 7.048208 4.676801 5.082258 8.722768 7.699698 8.557358 2.770811 4.398625 0.000000 8.064457 2.377441 4.002870 9.235280 5.624990 4.568903 1.018860 8.837808 7.320799 9.609269 6.841318 7.993887 3.245947 2.130612 3.244351 2.162031 2.749485 3.783857 4.125033 9.097426 9.329147 6.878173 7.242820 10.671410 9.633197 10.026299 4.884813 4.260297 2.586520 0.000000 9.569454 2.117630 2.674990 11.454299 8.101959 7.631916 4.660681 11.811465 10.411161 12.288332 9.418666 10.060393 6.282680 4.041203 5.223435 5.989864 2.698226 1.105078 2.199483 11.890458 12.569351 10.139529 10.567601 13.300431 12.446256 11.968757 8.350903 5.510976 6.782494 4.387357 0.000000 9.628933 2.117077 2.718629 11.448371 8.124131 7.644460 4.655188 11.881758 10.430713 12.239503 9.443056 10.086744 6.293123 4.053769 5.243995 5.987273 2.721001 1.105197 2.199440 12.120574 12.604070 10.285855 10.415801 13.293153 12.240361 11.959919 8.358152 5.542657 6.772954 4.369764 1.788115 0.000000 11.776737 3.395380 4.888311 13.513265 10.023849 9.335265 5.892090 13.655767 12.175166 14.208889 11.347823 12.145705 7.928879 5.751064 7.110791 7.269370 4.596947 2.165388 1.105258 13.829832 14.299316 11.845063 12.172468 15.263903 14.253896 14.099931 9.900859 7.602856 7.814026 5.228318 2.546939 2.546389 0.000000 11.106687 2.682416 4.694813 12.639787 9.092013 8.263771 4.725607 12.603630 11.082129 13.196673 10.391029 11.320727 6.870905 4.876924 6.268536 6.046139 4.034033 2.180646 1.103774 12.876487 13.159791 10.750531 10.959000 14.276902 13.153305 13.301392 8.725009 6.931880 6.473588 3.950797 3.114982 2.549516 1.789683 0.000000 11.054832 2.682824 4.668866 12.645210 9.072325 8.252545 4.731689 12.537613 11.064108 13.242305 10.369016 11.297191 6.861717 4.866585 6.251358 6.049444 4.018363 2.179778 1.103710 12.659947 13.126973 10.610825 11.104220 14.283905 13.345835 13.309285 8.718640 6.906314 6.484583 3.971245 2.547967 3.114361 1.789723 1.792444 0.000000 C12H16N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15339999999986 AuxInfo=1/0/N:19,18,8,9,10,15,16,13,11,14,12,17,4,7,6,5,1,3,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.1,18.1/rA:35O1OO1NN2NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s8;s4s8;s5s9;s1s4s11;s6;s7;s13s14;s7s13;s2s3s14;s2;s18;s8;s8;s9;s9;s10;s10;s4;s6;s15;s16;s7;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2208021 0.1149490 0.1056942 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= 10731 NPrTT= 55062 LenC2= 8478 LenP2D= 26979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.45D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 35 MxSgA2= 35. 1 Closed 1 0 1 -910.006369857742 -909.362209691224 0.644160166518 -910.017005536334 -0.654795845109 -910.344160290215 -0.327154753882 -910.344454112995 -0.000293822780 -910.394804474445 -0.050350361449 -910.397512480146 -0.002708005702 -910.397905980839 -0.000393500693 -910.397951449412 -0.000045468573 -910.397991140839 -0.000039691427 -910.397995583737 -0.000004442898 -910.398094658658 -0.000099074920 -910.398093833065 0.000000825593 -910.398095043687 -0.000001210622 -910.398095078790 -0.000000035103 -910.398095122738 -0.000000043947 -910.398095128585 -0.000000005847 -910.398095128739 -0.000000000155 -910.398095128824 -0.000000000085 -910.398095128824 0.000000000000 -910.398095129 20 9.061946940113e+02 -4.791772521249e+03 1.642427972272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923079. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 7.64D+02 1.76D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 2.13D+02 3.22D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.38D+00 1.03D-01. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 5.45D-04 1.87D-03. 79 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 6.90D-08 2.22D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 8.39D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.23D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 513 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.715 -0.948 173.955 -2.596 -2.062 91.628 518.125 -7.994 387.407 -5.670 -10.360 145.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1942.500S 2018-03-15T18:52:58.000+01:00 -18.79768 -18.74927 -18.71008 -14.06618 -14.05619 -14.03954 -14.01384 -10.02269 -9.98716 -9.95379 -9.94787 -9.94626 -9.94384 -9.94313 -9.93700 -9.92535 -9.91796 -9.89976 -9.89700 -0.99445 -0.94921 -0.92437 -0.91983 -0.90948 -0.83713 -0.78840 -0.72752 -0.71151 -0.70630 -0.67910 -0.65677 -0.60387 -0.58720 -0.57608 -0.55964 -0.53822 -0.52789 -0.52203 -0.48615 -0.46384 -0.45262 -0.43389 -0.43199 -0.42695 -0.41878 -0.41080 -0.39987 -0.39259 -0.39105 -0.37629 -0.37427 -0.36200 -0.35829 -0.35285 -0.35039 -0.34572 -0.33368 -0.32540 -0.31643 -0.31618 -0.31141 -0.30240 -0.25141 -0.24657 -0.22724 -0.22170 -0.21181 -0.20026 -0.18372 -0.17276 -0.07110 -0.06455 0.02482 0.02836 0.04108 0.04777 0.06948 0.07034 0.07271 0.07630 0.08982 0.09231 0.10163 0.10582 0.12452 0.12872 0.13349 0.14055 0.14753 0.15380 0.15561 0.16235 0.16280 0.16643 0.17111 0.17754 0.18323 0.19049 0.19365 0.19542 0.20712 0.22079 0.23650 0.24242 0.24885 0.25378 0.25657 0.25923 0.26426 0.26930 0.27849 0.28249 0.28714 0.28889 0.29291 0.30432 0.31254 0.31486 0.32234 0.32334 0.32532 0.34388 0.35276 0.37038 0.37467 0.37864 0.38221 0.38423 0.41140 0.41981 0.42088 0.42553 0.42901 0.44617 0.44969 0.45633 0.47071 0.47096 0.47861 0.49495 0.50061 0.51843 0.53030 0.53636 0.55269 0.57676 0.57809 0.60396 0.60785 0.62489 0.63845 0.65141 0.65737 0.68134 0.71439 0.71868 0.72662 0.76829 0.77723 0.78972 0.81411 0.83052 0.83581 0.84641 0.84976 0.85433 0.86980 0.87348 0.88564 0.90224 0.91150 0.92355 0.93586 0.94969 0.96705 0.97241 0.99082 1.02367 1.04126 1.05951 1.06279 1.06320 1.08130 1.08190 1.08689 1.10039 1.10911 1.14508 1.14982 1.18434 1.19150 1.24449 1.26367 1.30870 1.34285 1.37246 1.40642 1.42367 1.45526 1.55638 1.67626 1.72983 1.74760 22.30254 22.37829 22.46173 22.49268 22.52562 22.58129 22.58717 22.61091 22.61930 22.64189 22.65240 22.74085 31.46708 31.47667 31.48146 31.55895 41.52025 41.55484 41.59066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N 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 -0.265181 -0.324185 -0.234715 -0.357020 0.044447 -0.417940 -0.372066 -0.389704 -0.499122 -0.385541 0.025142 0.113314 0.374674 0.241763 -0.443939 -0.380604 0.190400 -0.210821 -0.677828 0.231462 0.204187 0.215568 0.230252 0.220279 0.215917 0.325156 0.285845 0.310693 0.260615 0.342095 0.230445 0.228998 0.215102 0.225804 0.226506 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 19 O O O N N N N C C C C C C C C C C C C -0.265181 -0.324185 -0.234715 -0.031864 0.044447 -0.132095 -0.029971 0.045944 -0.053301 0.050655 0.025142 0.113314 0.374674 0.241763 -0.133246 -0.119989 0.190400 0.248623 -0.010416 0.00000 -5.29204518e-01 -3.49443845e+00 2.95338165e-01 3.34715091e+02 -9.48264966e-01 1.73954577e+02 -2.59578703e+00 -2.06163843e+00 9.16282019e+01 -13.3734 -5.6389 -0.0007 -0.0002 0.0006 3.9387 13.5111 24.4105 38.7829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9125 24.2909 38.7175 45.9575 60.4731 93.6423 101.6325 114.4508 137.0455 154.2048 176.5662 226.6353 231.1905 256.0572 270.8861 294.4594 334.8873 346.5846 378.5434 399.2283 432.6382 462.8251 489.8423 505.9192 552.0343 560.3812 586.0399 594.0811 628.3793 631.9295 637.5642 684.3847 714.3376 720.0995 747.9695 759.6238 797.6320 805.8964 837.2051 866.8993 869.4016 895.7814 931.3242 941.9433 977.7315 1005.0438 1026.5617 1049.4880 1070.3157 1107.7965 1111.1742 1129.2228 1137.8080 1139.1099 1173.0021 1184.1513 1189.1543 1207.6372 1247.6634 1251.2812 1267.4297 1315.5498 1320.1569 1340.9495 1350.3490 1362.7581 1372.7138 1398.3581 1404.9283 1413.1913 1427.2454 1455.5725 1464.9997 1465.2820 1475.4128 1487.6003 1488.8506 1496.6650 1511.7060 1541.0551 1595.9040 1621.6871 1653.9426 2923.6619 2939.1414 2965.6055 2993.4852 3005.5695 3009.3155 3041.7779 3066.1617 3069.0935 3090.4331 3103.9524 3227.9789 3256.0062 3420.3044 3540.4004 3605.2874 2.8460 4.8903 5.3126 3.8399 2.9379 4.6483 3.9998 4.3559 3.8916 4.7037 4.0742 5.1112 4.2597 1.3401 6.2587 1.8802 3.9370 4.6638 5.4760 1.9255 4.4018 4.0440 5.4873 5.3825 4.6903 1.4796 1.7408 4.3704 2.2950 1.1994 2.3610 6.0804 4.0555 5.8913 1.8054 7.3831 1.1008 4.5589 3.7000 1.4335 1.5323 2.5172 2.1090 4.4002 3.3709 2.4939 2.2965 3.6626 1.7688 1.9729 2.1675 1.3338 1.4725 3.1669 2.9875 1.2546 1.8382 2.6342 1.1314 1.7887 1.1833 2.0901 2.0642 1.6915 1.4577 1.5253 1.7026 1.3047 3.3478 2.2606 3.3293 1.1109 1.0409 1.1095 1.0535 1.0929 1.1047 1.9906 5.1546 5.8643 5.2732 5.6632 10.4473 1.0580 1.0693 1.0988 1.0356 1.0624 1.0582 1.0925 1.1063 1.1043 1.0985 1.1028 1.0982 1.0993 1.0740 1.0769 1.0815 0.0002 0.0017 0.0047 0.0048 0.0063 0.0240 0.0243 0.0336 0.0431 0.0659 0.0748 0.1547 0.1341 0.0518 0.2706 0.0961 0.2601 0.3301 0.4623 0.1808 0.4854 0.5104 0.7757 0.8117 0.8421 0.2738 0.3523 0.9088 0.5339 0.2822 0.5655 1.6780 1.2193 1.7999 0.5951 2.5101 0.4126 1.7445 1.5280 0.6347 0.6824 1.1901 1.0778 2.3003 1.8986 1.4842 1.4259 2.3768 1.1938 1.4265 1.5768 1.0021 1.1232 2.4211 2.4219 1.0365 1.5315 2.2635 1.0376 1.6501 1.1199 2.1313 2.1196 1.7920 1.5661 1.6690 1.8902 1.5032 3.8933 2.6600 3.9957 1.3868 1.3163 1.4035 1.3512 1.4250 1.4427 2.6271 6.9404 8.2054 7.9129 8.7750 16.8382 5.3284 5.4425 5.6935 5.4674 5.6547 5.6461 5.9559 6.1281 6.1283 6.1813 6.2601 6.7421 6.8665 7.4023 7.9528 8.2821 0.0273 2.9047 1.8614 1.9070 1.2462 0.0534 0.1011 2.5414 0.8298 0.8410 3.0012 11.0119 6.4440 0.0814 1.5585 8.0031 2.4433 3.3609 11.9871 16.4083 6.8415 8.6632 0.4698 13.6317 1.6671 120.6981 26.9769 19.7313 24.3892 64.8462 2.1735 1.3162 15.6153 40.9669 38.4173 18.0439 2.8859 12.8194 17.9036 41.5475 26.5158 14.2028 20.0438 226.3280 18.7427 37.8780 16.2818 365.5971 2.1983 146.7946 4.2205 70.9525 6.0344 235.0641 20.8721 0.3549 162.1820 1.9177 0.0229 17.6564 9.1880 513.1706 101.4281 7.7730 5.3091 24.9549 26.8657 17.8661 25.1012 98.4645 37.4914 62.3024 11.9756 9.9960 7.8334 14.6274 24.2603 42.2421 79.9338 279.6909 85.5033 339.3319 299.0119 23.0730 86.8780 20.4219 25.3639 39.9710 24.5313 68.3837 6.7882 43.6796 34.4976 49.9860 0.8243 5.5544 0.8242 42.8359 137.2680 8 8 8 7 7 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 0.00 0.01 0.08 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 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