Gaussian 09 GINC-KIMIK2035 CBGUSER 000208119 EM64L-G09RevD.01 10-Nov-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 224.1319999999999 0 1 AuxInfo=1/0/N:17,14,16,12,10,11,8,13,15,9,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s7;s8;s10;s2s5s11;s4;s3s6s7;s5;s12;s10;s10;s11;s12;s12;s6;s14;s14;s14;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2060.inp" -scrdir="/scratch/" chk=000208119.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208119 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 16 16 16 14 14 14 14 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 10 11 11 12 12 12 14 14 14 16 16 16 17 17 17 9 13 15 8 9 14 9 13 16 8 15 23 10 15 27 11 12 18 19 13 20 17 21 22 24 25 26 28 29 30 31 32 33 1.2177 1.2113 1.2116 1.4168 1.4495 1.4842 1.4016 1.4592 1.4882 1.4199 1.4444 1.0228 1.4904 1.4136 1.0193 1.3643 1.5349 1.118 1.1136 1.4407 1.1023 1.5244 1.1104 1.1098 1.102 1.1154 1.1016 1.103 1.1079 1.1029 1.0965 1.0982 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 9 13 8 8 15 10 10 15 4 4 6 1 1 4 7 7 7 12 12 18 8 8 13 10 10 10 17 17 21 2 2 5 4 4 4 24 24 25 3 3 6 5 5 5 28 28 29 12 12 12 31 31 32 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 14 14 13 16 16 15 23 23 15 27 27 6 11 11 4 5 5 12 18 19 18 19 19 13 20 20 17 21 22 21 22 22 5 11 11 24 25 26 25 26 26 6 7 7 28 29 30 29 30 30 31 32 33 32 33 33 121.3787 122.4726 116.1481 124.3945 116.312 119.2928 123.8093 117.6241 118.0681 116.8094 113.8465 119.3541 116.4892 119.5538 123.9373 118.9035 124.7087 116.3878 113.3014 108.6676 106.7442 109.8477 111.0899 106.9396 124.1247 121.3453 114.5252 113.202 108.5455 109.9548 109.6224 110.1963 104.9808 117.359 128.4827 114.1579 111.2909 109.4898 111.3323 106.7731 110.9708 106.7675 123.1252 123.98 112.759 110.6458 109.3806 110.623 108.8063 108.5198 108.8208 111.8497 110.8407 112.2673 106.9854 107.7734 106.8394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 14 8 8 14 14 8 8 8 9 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 15 15 23 23 8 8 23 23 15 15 15 27 27 27 10 10 27 27 4 4 6 6 7 7 7 18 18 18 19 19 19 8 8 20 20 10 10 10 21 21 21 22 22 22 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 14 14 9 9 9 9 13 13 13 13 16 16 16 16 16 16 8 8 8 8 15 15 15 15 10 10 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 6 11 6 11 1 5 1 5 24 25 26 24 25 26 1 4 1 4 2 11 2 11 28 29 30 28 29 30 4 11 4 11 3 7 3 7 12 18 19 12 18 19 3 6 3 6 13 20 13 20 17 21 22 17 21 22 17 21 22 2 5 2 5 31 32 33 31 32 33 31 32 33 177.9491 -0.4971 -2.339 179.2148 -179.8403 0.0903 0.4304 -179.6389 -60.5587 -178.3641 63.8124 119.1673 1.3619 -116.4617 -179.8147 0.2591 -0.1242 179.9496 -179.9804 -0.1958 0.3377 -179.8777 -59.6966 -179.5466 60.5995 120.0105 0.1605 -119.6933 173.2633 -8.3659 1.536 179.9069 -3.7482 -179.6609 167.9448 -7.9679 86.0413 -36.3509 -151.3627 -59.4337 178.1741 63.1623 13.966 -170.162 157.4717 -26.6563 0.5799 -178.5806 -177.7439 3.0956 69.6876 -168.3621 -54.0395 -168.5784 -46.6281 67.6945 -50.4653 71.485 -174.1924 179.5151 -0.2405 -1.273 178.9714 55.5931 174.8952 -65.7102 -65.7527 53.5494 172.944 179.1877 -61.5102 57.8844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9045 NPrTT= 46158 LenC2= 7838 LenP2D= 25321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.74D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00318 0.00445 0.00496 0.00525 0.00591 0.00624 0.00986 0.01034 0.01188 0.01253 0.01285 0.01334 0.01421 0.01827 0.01933 0.02127 0.03467 0.03907 0.04249 0.04537 0.04817 0.05285 0.05444 0.05576 0.05626 0.07040 0.07321 0.07638 0.07705 0.08588 0.09542 0.12407 0.13067 0.15243 0.15803 0.15844 0.15987 0.16001 0.16002 0.16004 0.16013 0.16030 0.16057 0.16214 0.16243 0.21845 0.22043 0.22189 0.22896 0.23422 0.24338 0.24855 0.24949 0.25002 0.25059 0.25453 0.25888 0.28468 0.29538 0.30072 0.31904 0.32174 0.32323 0.32561 0.32684 0.32852 0.33057 0.33354 0.33366 0.33414 0.33485 0.33588 0.33860 0.33977 0.34144 0.34408 0.34582 0.35834 0.36885 0.38070 0.39375 0.40052 0.42694 0.43749 0.43811 0.44265 0.44930 0.50395 0.58493 0.79492 0.97265 0.99216 RFO step: Lambda=-2.02028154D-07. 1 2 3 0.00181623 0.00000143 0.00000000 0.00000089 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.39365 2.39422 2.38397 2.66573 2.70295 2.78829 2.63436 2.74091 2.79577 2.65669 2.69364 1.92824 2.78861 2.62789 1.92897 2.61211 2.92405 2.08470 2.09214 2.73459 2.05482 2.91745 2.09349 2.09022 2.09186 2.08019 2.09090 2.08324 2.07844 2.08349 2.09217 2.08718 2.09136 2.12113 2.13719 2.02486 2.18031 2.03410 2.06878 2.20918 2.03441 2.03867 2.10582 2.05803 2.11050 1.99522 2.10969 2.17827 2.11162 2.14303 2.02854 1.98484 1.86310 1.88722 1.91432 1.92238 1.88887 2.11701 2.09855 2.06760 1.98418 1.87886 1.89626 1.91308 1.92487 1.86212 2.09009 2.18343 2.00965 1.94860 1.85831 1.94635 1.88613 1.93021 1.89093 2.16620 2.15197 1.96493 1.92279 1.86448 1.92367 1.93131 1.89199 1.92989 1.94247 1.93718 1.94590 1.87787 1.88783 1.86944 -3.14121 0.00399 0.00314 -3.13484 3.13680 -0.00610 -0.00739 3.13290 -1.09276 3.13565 1.07632 2.05145 -0.00332 -2.06265 3.14091 0.00064 -0.00129 -3.14156 -3.13997 0.00649 0.00224 -3.13449 -1.03159 -3.13023 1.05551 2.10944 0.01079 -2.08664 -3.13105 0.00677 0.05823 -3.08714 -0.06972 3.08591 3.02408 -0.10347 1.63617 -0.47731 -2.50614 -1.36424 2.80547 0.77664 0.00752 3.13521 3.00365 -0.15184 0.00385 -3.13083 -3.13373 0.01477 1.09030 -3.07031 -1.06002 -3.10830 -0.98573 1.02457 -1.03114 1.09143 3.10173 3.13810 -0.00866 -0.01028 3.12614 1.01122 3.10221 -1.09834 -1.09220 0.99880 3.08143 -3.13737 -1.04637 1.03626 -0.00005 -0.00004 -0.00006 0.00003 -0.00001 0.00000 0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00003 -0.00006 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00005 0.00007 0.00001 0.00000 0.00000 -0.00007 0.00006 0.00000 0.00001 -0.00001 -0.00008 -0.00001 0.00003 -0.00002 0.00003 -0.00003 0.00000 -0.00004 0.00010 -0.00004 0.00002 -0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00006 -0.00002 0.00002 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0.00033 0.00114 0.00035 0.00097 0.00081 0.00105 0.00095 0.00079 0.00102 -0.00026 0.00054 -0.00039 0.00041 0.00084 -0.00116 0.00098 -0.00102 0.00024 0.00024 0.00020 0.00011 0.00012 0.00008 -0.00149 -0.00152 -0.00259 -0.00262 -0.00062 -0.00005 0.00049 0.00105 -0.00032 -0.00024 -0.00027 -0.00150 -0.00142 -0.00145 -0.00012 -0.00068 0.00108 0.00052 -0.00019 0.00019 -0.00016 0.00023 -0.00032 -0.00038 -0.00036 -0.00036 -0.00042 -0.00040 -0.00031 -0.00038 -0.00035 -0.00117 0.00095 -0.00155 0.00058 0.00022 0.00017 0.00015 0.00038 0.00033 0.00031 0.00031 0.00026 0.00024 2.39364 2.39420 2.38394 2.66572 2.70287 2.78829 2.63437 2.74088 2.79581 2.65673 2.69359 1.92824 2.78860 2.62782 1.92894 2.61210 2.92406 2.08472 2.09214 2.73456 2.05484 2.91737 2.09352 2.09020 2.09179 2.08021 2.09094 2.08323 2.07843 2.08349 2.09217 2.08719 2.09131 2.12115 2.13725 2.02479 2.18028 2.03401 2.06889 2.20916 2.03443 2.03873 2.10578 2.05805 2.11066 1.99524 2.10966 2.17828 2.11154 2.14309 2.02856 1.98485 1.86310 1.88718 1.91425 1.92243 1.88892 2.11703 2.09849 2.06764 1.98419 1.87871 1.89634 1.91311 1.92485 1.86217 2.09016 2.18335 2.00966 1.94845 1.85826 1.94639 1.88635 1.93033 1.89074 2.16623 2.15189 1.96497 1.92273 1.86444 1.92364 1.93135 1.89201 1.92996 1.94252 1.93714 1.94581 1.87783 1.88791 1.86950 3.14144 0.00349 0.00259 -3.13536 3.13791 -0.00577 -0.00625 3.13325 -1.09179 3.13647 1.07737 2.05240 -0.00253 -2.06163 3.14064 0.00118 -0.00169 -3.14115 -3.13913 0.00533 0.00322 -3.13551 -1.03135 -3.13000 1.05571 2.10955 0.01091 -2.08657 -3.13254 0.00525 0.05564 -3.08976 -0.07034 3.08585 3.02457 -0.10242 1.63584 -0.47755 -2.50641 -1.36574 2.80405 0.77519 0.00740 3.13453 3.00473 -0.15132 0.00366 -3.13064 -3.13389 0.01500 1.08998 -3.07069 -1.06037 -3.10866 -0.98615 1.02417 -1.03145 1.09106 3.10138 3.13693 -0.00770 -0.01183 3.12672 1.01144 3.10238 -1.09819 -1.09182 0.99913 3.08174 -3.13706 -1.04612 1.03650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000020 0.007459 0.001816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.693503e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 10 11 11 12 12 12 14 14 14 16 16 16 17 17 17 9 13 15 8 9 14 9 13 16 8 15 23 10 15 27 11 12 18 19 13 20 17 21 22 24 25 26 28 29 30 31 32 33 1.2667 1.267 1.2615 1.4106 1.4303 1.4755 1.394 1.4504 1.4795 1.4059 1.4254 1.0204 1.4757 1.3906 1.0208 1.3823 1.5473 1.1032 1.1071 1.4471 1.0874 1.5439 1.1078 1.1061 1.107 1.1008 1.1065 1.1024 1.0999 1.1025 1.1071 1.1045 1.1067 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 9 13 8 8 15 10 10 15 4 4 6 1 1 4 7 7 7 12 12 18 8 8 13 10 10 10 17 17 21 2 2 5 4 4 4 24 24 25 3 3 6 5 5 5 28 28 29 12 12 12 31 31 32 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 9 14 14 13 16 16 15 23 23 15 27 27 6 11 11 4 5 5 12 18 19 18 19 19 13 20 20 17 21 22 21 22 22 5 11 11 24 25 26 25 26 26 6 7 7 28 29 30 29 30 30 31 32 33 32 33 33 121.5317 122.4521 116.016 124.9224 116.5453 118.5323 126.5769 116.5634 116.8073 120.6546 117.9163 120.9226 114.3175 120.8763 124.8058 120.9866 122.7866 116.2267 113.7228 106.7478 108.1299 109.6827 110.144 108.2244 121.2959 120.2381 118.4648 113.6853 107.6507 108.6477 109.6114 110.2868 106.6915 119.7536 125.1011 115.1447 111.6464 106.4731 111.5178 108.0673 110.5926 108.342 124.1143 123.2986 112.5819 110.1676 106.8266 110.2179 110.6558 108.4031 110.5747 111.2951 110.9925 111.492 107.594 108.1646 107.1112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 14 8 8 14 14 8 8 8 9 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 15 15 23 23 8 8 23 23 15 15 15 27 27 27 10 10 27 27 4 4 6 6 7 7 7 18 18 18 19 19 19 8 8 20 20 10 10 10 21 21 21 22 22 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 14 14 9 9 9 9 13 13 13 13 16 16 16 16 16 16 8 8 8 8 15 15 15 15 10 10 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 6 11 6 11 1 5 1 5 24 25 26 24 25 26 1 4 1 4 2 11 2 11 28 29 30 28 29 30 4 11 4 11 3 7 3 7 12 18 19 12 18 19 3 6 3 6 13 20 13 20 17 21 22 17 21 22 17 21 22 2 5 2 5 31 32 33 31 32 33 31 32 180.0217 0.2287 0.18 -179.613 179.7252 -0.3493 -0.4234 179.5021 -62.6106 179.6597 61.6688 117.5396 -0.1901 -118.181 179.9607 0.0367 -0.074 -179.998 -179.9072 0.3717 0.1281 -179.593 -59.1055 -179.3492 60.4765 120.8621 0.6184 -119.5559 -179.3958 0.3878 3.3363 -176.88 -3.9949 176.8094 173.2671 -5.9286 93.7455 -27.3478 -143.5911 -78.165 160.7418 44.4984 0.4309 179.6342 172.0966 -8.7 0.2207 -179.3834 -179.5496 0.8463 62.4696 -175.916 -60.7345 -178.0925 -56.4781 58.7034 -59.0798 62.5345 177.716 179.7999 -0.4961 -0.5891 179.1149 57.9388 177.7438 -62.93 -62.5782 57.2268 176.5531 -179.7578 -59.9528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 0 224.1319999999999 AuxInfo=1/0/N:17,14,16,12,10,11,8,13,15,9,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s7;s8;s10;s2s5s11;s4;s3s6s7;s5;s12;s10;s10;s11;s12;s12;s6;s14;s14;s14;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606085 0.000000 6.465839 4.728982 0.000000 2.300010 4.079486 4.295318 0.000000 2.321804 2.284969 5.203960 2.423075 0.000000 4.711659 4.845137 2.338170 2.411994 4.227663 0.000000 7.069633 6.669278 2.319626 4.776076 6.512916 2.379947 0.000000 3.589303 3.616189 2.902142 1.416778 2.810502 1.419851 3.728541 0.000000 1.217695 3.586913 5.323623 1.449499 1.401571 3.762515 6.141179 2.499383 0.000000 8.455931 7.476306 2.796231 6.156213 7.676366 3.745478 1.490423 4.985632 7.464496 0.000000 4.061029 2.390537 2.791142 2.403200 2.434235 2.457686 4.380107 1.364304 2.844923 5.372505 0.000000 9.029180 7.852482 3.508042 6.776427 8.174326 4.453031 2.527297 5.602022 8.028942 1.534926 5.885609 0.000000 3.658452 1.211298 4.138459 2.871633 1.459198 3.796047 5.819679 2.478343 2.530661 6.793836 1.440679 7.247687 0.000000 2.705280 5.561445 5.101171 1.484193 3.759066 2.847456 4.907523 2.543232 2.489987 6.385532 3.778939 7.051805 4.355127 0.000000 6.056655 5.258416 1.211626 3.771563 5.218589 1.444397 1.413559 2.526766 5.019127 2.473852 2.990844 3.288531 4.430960 4.278111 0.000000 2.774661 2.753001 6.593197 3.774868 1.488228 5.714918 7.996732 4.298578 2.455274 9.135386 3.812644 9.596720 2.543444 4.944741 6.687546 0.000000 9.408597 8.842708 4.693836 7.220897 8.870023 5.007560 3.151396 6.247100 8.532771 2.554111 6.763089 1.524403 8.123492 7.228107 4.155696 10.302051 0.000000 8.622497 7.126972 2.439094 6.349287 7.598733 4.014013 2.130225 5.069238 7.558440 1.117965 5.213258 2.184279 6.577188 6.777181 2.596207 9.013400 3.504686 0.000000 9.143682 8.454674 3.759024 6.855322 8.535913 4.468463 2.101856 5.787382 8.217712 1.113598 6.296271 2.196864 7.727984 6.900994 3.329722 10.008799 2.760740 1.793159 0.000000 5.162792 2.652660 2.087595 3.417066 3.416944 2.741222 4.097883 2.154312 3.946157 4.825132 1.102316 5.287940 2.146872 4.692837 2.699323 4.680783 6.347214 4.504654 5.809542 0.000000 10.005381 8.459204 4.125886 7.752220 9.003926 5.424740 3.455947 6.512649 8.963594 2.161738 6.648796 1.110381 7.971455 8.102055 4.151674 10.397234 2.166475 2.415756 2.594550 5.923058 0.000000 8.477371 7.034062 3.097581 6.291973 7.470586 4.121510 2.747933 5.079223 7.439512 2.179537 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0.000000 1.266667 3.648189 5.402286 1.430342 1.394044 3.707536 6.047294 2.479149 0.000000 8.440183 7.666506 2.843753 6.095275 7.717340 3.731393 1.475670 4.999371 7.425989 0.000000 4.134691 2.409926 2.890308 2.429378 2.445702 2.470939 4.404753 1.382267 2.868219 5.477889 0.000000 9.164766 8.246603 3.600711 6.860402 8.400127 4.582874 2.531622 5.772053 8.152595 1.547340 6.169744 0.000000 3.681143 1.266965 4.272735 2.858009 1.450429 3.786657 5.841555 2.466336 2.522322 6.921771 1.447084 7.569302 0.000000 2.740212 5.597403 5.115181 1.475501 3.727435 2.781548 4.741030 2.529971 2.464627 6.216584 3.793440 6.990387 4.332834 0.000000 6.075994 5.353988 1.261544 3.734889 5.227516 1.425414 1.390621 2.529140 4.991734 2.490783 3.044287 3.397008 4.489675 4.187894 0.000000 2.753309 2.793013 6.697126 3.743794 1.479456 5.663090 7.945383 4.263939 2.444497 9.180173 3.807154 9.835102 2.518428 4.908659 6.692225 0.000000 9.353943 9.098849 4.714245 7.149407 8.926944 5.040861 3.111679 6.288899 8.482155 2.587858 6.921880 1.543850 8.294535 7.002552 4.176311 10.361453 0.000000 8.609530 7.289618 2.441530 6.272266 7.628512 3.943221 2.081538 5.043134 7.513281 1.103176 5.273351 2.181999 6.682627 6.608444 2.562223 9.054403 3.529902 0.000000 9.027585 8.566694 3.791011 6.711571 8.484596 4.393533 2.102391 5.728931 8.085512 1.107113 6.328275 2.190859 7.772417 6.650433 3.310731 9.956512 2.839955 1.790704 0.000000 5.221980 2.695100 2.181356 3.415480 3.436922 2.740801 4.147245 2.146358 3.955535 4.978392 1.087363 5.625016 2.185483 4.673921 2.763753 4.692871 6.569795 4.609133 5.893975 0.000000 10.198893 8.998672 4.293044 7.878903 9.331315 5.568498 3.452523 6.733699 9.155154 2.158952 7.023368 1.107829 8.413232 8.048684 4.290861 10.754010 2.181481 2.463007 2.512106 6.371169 0.000000 8.800775 7.536467 3.183891 6.544880 7.854587 4.385424 2.786159 5.392254 7.738680 2.170762 5.614705 1.106095 6.948197 6.858691 3.214020 9.242544 2.188851 2.492166 3.092634 5.012593 1.776127 0.000000 4.696538 5.706756 3.245598 2.472142 4.670592 1.020379 2.450780 2.073792 3.901959 3.925471 3.349383 4.795725 4.539739 2.293969 2.094011 6.114595 4.981614 4.353295 4.389036 3.741864 5.819111 4.776785 0.000000 3.479548 6.115167 5.108601 2.146501 4.384364 2.812279 4.493922 2.884861 3.200016 5.939231 4.182209 6.899792 4.865608 1.106963 4.106823 5.587624 6.946487 6.324970 6.217717 4.951884 7.910623 6.922961 2.148845 0.000000 2.155501 5.963455 6.150116 2.076049 3.816266 3.854506 5.838081 3.393998 2.425939 7.313739 4.504545 8.063976 4.740125 1.100787 5.271616 4.730275 8.012141 7.706104 7.726650 5.482229 9.130865 7.913335 3.391591 1.786873 0.000000 3.489569 6.103520 5.112992 2.144525 4.380794 2.800606 4.448734 2.876468 3.202376 5.897298 4.172243 6.474404 4.855576 1.106459 4.088641 5.586959 6.296127 6.435695 6.345288 4.944098 7.565568 6.346204 2.182424 1.819671 1.789567 0.000000 6.870445 7.261758 3.241632 4.623865 6.669833 2.506913 1.020767 3.906643 6.044607 2.151749 4.865066 2.988715 6.249996 4.371185 2.105872 8.142670 3.058036 2.981292 2.418249 4.806359 3.958473 3.375182 2.190434 4.075025 5.432343 3.951320 0.000000 2.724424 3.558459 7.278820 4.074310 2.128070 6.112451 8.417913 4.752889 2.731995 9.689011 4.438980 10.469914 3.249899 5.078561 7.206402 1.102403 10.990949 9.558485 10.384300 5.350024 11.390976 9.958944 6.468131 5.620452 4.762485 5.902849 8.568746 0.000000 3.825874 2.240030 6.765481 4.481533 2.083401 6.108039 8.287534 4.708994 3.339113 9.414559 3.937522 10.032580 2.500504 5.776174 6.962052 1.099864 10.685022 9.176424 10.246674 4.631761 10.886785 9.368548 6.698049 6.418622 5.718875 6.418120 8.605718 1.811191 0.000000 2.742467 3.544097 7.290346 4.081688 2.128804 6.116001 8.403165 4.756649 2.742579 9.672646 4.438053 10.208223 3.242541 5.086142 7.205036 1.102537 10.607728 9.639503 10.468699 5.350906 11.166992 9.582552 6.487846 5.910373 4.770057 5.628339 8.520463 1.788382 1.810415 0.000000 9.887879 9.891024 5.369789 7.686431 9.609511 5.560570 3.471924 6.895427 9.070626 2.848208 7.631685 2.202431 9.034464 7.386592 4.733128 11.066340 1.107130 3.844951 2.652193 7.313068 2.556088 3.115619 5.358551 7.187159 8.384213 6.704369 3.254038 11.621529 11.440213 11.343273 0.000000 10.076041 9.684265 5.467472 7.930202 9.602723 5.910934 4.123950 7.072426 9.208634 3.542689 7.621754 2.196613 8.943626 7.819304 5.055916 10.999601 1.104490 4.361569 3.839583 7.235420 2.515894 2.542604 5.898742 7.861850 8.795704 7.041206 4.103095 11.696698 11.286746 11.179773 1.784622 0.000000 8.459633 8.592797 4.552327 6.336365 8.199667 4.405370 2.850140 5.616321 7.659122 2.889592 6.376424 2.204588 7.703024 6.097403 3.813283 9.618523 1.106700 3.891052 3.248472 6.180527 3.111664 2.547603 4.239520 6.120917 7.066089 5.314488 2.560274 10.241198 10.018234 9.797486 1.792893 1.778757 0.000000 0.9847380 0.2020886 0.1757632 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= 195 195 195 195 195 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 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= 9045 NPrTT= 46158 LenC2= 7823 LenP2D= 25241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.78D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -833.831674089955 -833.835232983103 -0.003558893148 -833.994555737996 -0.159322754892 -833.143842901246 0.850712836750 -834.298414176119 -1.154571274873 -834.318582582477 -0.020168406359 -834.337215155352 -0.018632572875 -834.339009311477 -0.001794156125 -834.339115976598 -0.000106665120 -834.339134835293 -0.000018858696 -834.339023628906 0.000111206387 -834.339021110811 0.000002518095 -834.339024158409 -0.000003047599 -834.339024179616 -0.000000021207 -834.339024208911 -0.000000029295 -834.339024212742 -0.000000003832 -834.339024212936 -0.000000000194 -834.339024212985 -0.000000000049 -834.339024212971 0.000000000014 -834.339024213 19 8.308834241117e+02 -4.391174830837e+03 1.504602682419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37291679e+00 -2.28727656e+00 2.83398155e-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 8 8 8 7 7 7 7 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 0.049601233 -0.044443278 0.002834012 0.015434711 0.075118257 -0.020179135 0.001555957 0.066000482 -0.004920256 -0.004343852 0.000608400 0.000559290 0.003051985 -0.009208878 0.001981478 0.003240855 0.002651667 0.000971923 0.002067391 0.012476461 -0.008786510 -0.002515026 -0.018705139 0.002260800 -0.045895601 0.040294871 -0.002390686 0.001488790 0.005254588 0.014148153 -0.009769427 0.032072770 -0.005690165 -0.001094329 0.009675979 -0.003542785 -0.005154807 -0.071352246 0.017896642 0.007561301 -0.001003719 -0.000292375 -0.003013380 -0.071983525 0.010279445 -0.000110468 0.003406233 -0.000759240 -0.004577774 -0.001718817 -0.005448768 0.002236167 -0.010281257 -0.002597772 0.000924469 0.002015631 -0.004003910 0.004944037 -0.009802421 0.001189298 0.000149291 -0.001749467 0.001765836 0.000433138 -0.000465434 0.002672731 -0.000002975 0.001983935 -0.000419771 -0.002799407 0.000700577 0.002036725 -0.005300470 0.010080432 -0.002022578 -0.003401529 -0.000666539 -0.001641772 0.002864126 -0.005317480 0.001505707 -0.001041509 -0.001688923 0.000446138 -0.005960661 -0.004625565 0.001929319 -0.000877103 -0.001613866 0.000521438 -0.004345379 -0.001500403 0.004798884 -0.001278002 -0.000211446 -0.004361543 0.005928247 -0.006001882 -0.000740551 0.075118257 0.018151986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -834.356375204325 -834.356403555477 -0.000028351153 -834.356402977976 0.000000577501 -834.356403696329 -0.000000718353 -834.356403743535 -0.000000047206 -834.356403750518 -0.000000006982 -834.356403751513 -0.000000000996 -834.356403751539 -0.000000000026 -834.356403751543 -0.000000000003 -834.356403752 9 8.304965742514e+02 -4.380888828159e+03 1.499569051654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753343 -18.748045 -18.729441 -14.077226 -14.071787 -14.052399 -14.048043 -10.054511 -10.043092 -10.020121 -10.002307 -9.959219 -9.948157 -9.918076 -9.908810 -9.901157 -9.900899 -0.990273 -0.983432 -0.940554 -0.922940 -0.877944 -0.860196 -0.848178 -0.737193 -0.719047 -0.677566 -0.663215 -0.639228 -0.608837 -0.587189 -0.568392 -0.552846 -0.542578 -0.519130 -0.490604 -0.463731 -0.456991 -0.443573 -0.420407 -0.414048 -0.409917 -0.406790 -0.398320 -0.394547 -0.386277 -0.374010 -0.370276 -0.360398 -0.358795 -0.350256 -0.341434 -0.332905 -0.330569 -0.318530 -0.316163 -0.308862 -0.255508 -0.241614 -0.236906 -0.231712 -0.226672 -0.201497 -0.198660 -0.066447 -0.032105 -0.008094 0.000252 0.048394 0.060302 0.069647 0.074106 0.085299 0.091831 0.095069 0.096813 0.106855 0.111563 0.128967 0.139520 0.141044 0.148302 0.149747 0.155775 0.156436 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31.436552 31.471487 31.487596 31.512086 41.534917 41.546748 41.575471 29.117370 29.117577 29.117481 22.045540 22.044702 22.044945 22.046137 15.960186 15.958753 15.958293 15.957226 15.956749 15.959205 15.957054 15.958558 15.957927 15.952292 2.198383 2.330313 2.514070 2.167836 2.237534 2.177035 2.073386 1.627284 1.464779 1.661496 1.663040 1.570795 1.599558 1.798230 1.656742 1.524433 1.427966 1.675198 1.495180 1.568850 1.114617 1.306999 1.272828 1.109963 1.646648 1.219796 1.249987 1.222836 1.888251 1.921108 1.538485 1.537334 1.235935 1.984723 1.518146 1.825104 1.352989 1.264515 1.411161 1.093651 1.999215 2.314564 2.185002 2.231259 2.046675 2.447557 1.766835 2.033322 2.212087 2.308769 1.333055 1.552012 1.637923 2.096215 1.907394 1.161149 1.602719 1.196361 1.358210 1.123104 1.664248 1.201811 1.784664 1.365204 1.725077 1.128923 1.533029 1.888453 1.361294 1.697615 1.055549 1.160374 1.274343 1.257891 1.444537 1.582641 1.541984 2.149958 1.528101 1.358220 1.240117 1.768701 1.345614 1.409715 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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 O O O N N N N 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 -0.245023 -0.227811 -0.222927 -0.270120 -0.225391 -0.518393 -0.398469 0.466859 0.235035 -0.378553 -0.408894 -0.358354 0.200566 -0.679082 0.309704 -0.609642 -0.685667 0.259165 0.214417 0.309616 0.211728 0.232150 0.325251 0.237363 0.303158 0.231775 0.280421 0.244687 0.273315 0.243892 0.216772 0.236149 0.196304 0.00000 -14.05240 -14.04804 -10.05451 -10.04309 -10.02012 -10.00231 -9.95922 -9.94816 -9.91808 -9.90881 -9.90116 -9.90090 -0.99027 -0.98343 -0.94055 -0.92294 -0.87794 -0.86020 -0.84818 -0.73719 -0.71905 -0.67757 -0.66322 -0.63923 -0.60884 -0.58719 -0.56839 -0.55285 -0.54258 -0.51913 -0.49060 -0.46373 -0.45699 -0.44357 -0.42041 -0.41405 -0.40992 -0.40679 -0.39832 -0.39455 -0.38628 -0.37401 -0.37028 -0.36040 -0.35880 -0.35026 -0.34143 -0.33290 -0.33057 -0.31853 -0.31616 -0.30886 -0.25551 -0.24161 -0.23691 -0.23171 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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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13251 0.85920 0.97093 0.86200 1.17485 1.12545 1.08334 0.35067 0.31519 0.40867 1.13252 0.85917 0.97375 0.86001 1.27184 1.06592 1.03694 0.42052 0.26500 0.38009 1.13251 0.85920 0.97291 0.85840 1.30181 1.01802 1.06584 0.44102 0.21993 0.39698 1.15914 0.83110 0.81778 0.72218 0.96265 0.96122 1.17142 0.11245 0.09616 0.41946 1.15925 0.83098 0.82906 0.71026 0.97789 0.96652 1.13038 0.13376 0.05540 0.41216 1.15907 0.83120 0.81698 0.74611 0.96028 0.99412 1.18237 0.15043 0.18567 0.47380 1.15912 0.83122 0.81937 0.71113 0.95228 0.96549 1.19924 0.13062 0.14983 0.49835 1.17441 0.81419 0.77608 0.19375 0.79993 0.91444 0.82959 -0.07315 -0.07301 0.18127 1.17443 0.81441 0.78916 0.14085 0.84045 0.86686 0.80112 0.09671 0.08260 0.16100 1.17434 0.81427 0.73415 0.62551 0.79179 0.92381 0.91252 0.07113 0.18988 0.12430 1.17419 0.81416 0.73977 0.55408 0.91500 0.91676 0.85228 0.06909 0.11276 0.24213 1.17431 0.81430 0.72708 0.60288 0.90936 0.87599 0.86966 0.15992 0.10079 0.10854 1.17454 0.81402 0.79063 0.23661 0.89840 0.82730 0.76538 0.07276 0.04731 0.17057 1.17421 0.81436 0.72934 0.73128 0.98027 0.78401 0.93792 0.24048 0.10803 0.17867 1.17448 0.81444 0.79277 0.10941 0.84519 0.85976 0.78889 0.09709 0.04926 0.14862 1.17423 0.81435 0.73547 0.70174 0.74472 0.99207 0.95612 0.07219 0.19878 0.21244 1.17426 0.81441 0.72503 0.67925 0.91183 0.87346 0.91679 0.22298 0.14772 0.22179 0.50875 0.22909 0.51425 0.27426 0.49675 0.18105 0.51224 0.27922 0.51160 0.25430 0.49721 0.18015 0.50981 0.25692 0.49702 0.19515 0.50969 0.25611 0.49837 0.21191 0.50885 0.24515 0.50260 0.22346 0.50893 0.24548 0.51036 0.28230 0.51028 0.25592 0.51155 0.28475 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 O O O N N N N 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 -0.282809 -0.265759 -0.266606 -0.253555 -0.205649 -0.500018 -0.416676 0.462494 0.232427 -0.361697 -0.390211 -0.342830 0.202489 -0.678569 0.320087 -0.602116 -0.687526 0.262162 0.211487 0.322206 0.208539 0.234101 0.322634 0.233267 0.307830 0.234199 0.289719 0.246006 0.273937 0.245591 0.207344 0.233800 0.203702 0.00000 -2.52941340e+00 -2.51470915e+00 6.27408705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4291 -6.3918 1.5947 9.2050 -94.3651 -112.6021 -100.8094 6.5248 -1.2951 -0.5401 8.2271 -10.0099 1.7828 6.5248 -1.2951 -0.5401 -67.6155 -33.2158 2.8197 -40.8872 18.8703 4.3159 8.7006 -0.2697 15.7538 11.7734 -6012.2442 -1258.0470 -319.6981 107.4740 -40.7835 -52.1471 73.8450 24.1482 65.7618 -1457.2409 -1102.7427 -251.5504 33.4979 20.0070 -12.8744 0 -834.3564038 5.799E-9 4.435E-5 6.1166232,-7.4420958,1.3254726,4.8510518,-0.9628722,-0.4015778 C01 [X(C10H16N4O3)] -2.5294134 -2.5147091 0.6274087 @ -0.000041343 0.000025808 -0.000048691 -0.000055646 -0.000048309 -0.000090392 0.000009147 -0.000046799 0.000058169 0.000009835 0.000007456 -0.000004807 -0.000051200 0.000033994 -0.000087089 0.000006258 -0.000032367 0.000062740 0.000028070 0.000004425 -0.000047133 -0.000042537 0.000042118 0.000002918 0.000062024 -0.000103150 0.000107181 0.000009356 0.000013616 0.000038417 -0.000054732 -0.000055182 -0.000108588 0.000015033 -0.000020142 -0.000028894 0.000118111 0.000108136 0.000210195 0.000004567 -0.000012212 0.000069757 -0.000031335 0.000064988 -0.000099847 0.000021333 -0.000022571 -0.000014001 0.000030109 -0.000004842 0.000011248 -0.000007827 -0.000000810 -0.000006673 0.000002084 0.000001868 -0.000006833 0.000009498 0.000005648 0.000013652 -0.000001641 0.000017385 0.000023961 -0.000006613 -0.000011843 0.000000793 0.000004427 0.000004368 -0.000033427 0.000004404 0.000028709 -0.000017320 -0.000008791 0.000005733 -0.000017601 0.000011478 -0.000024380 -0.000023530 -0.000000982 0.000012696 0.000033620 -0.000007387 -0.000000093 -0.000001507 -0.000005966 -0.000009156 0.000003006 -0.000001265 -0.000004711 -0.000001755 -0.000018496 -0.000000945 0.000001718 -0.000019107 0.000007331 -0.000008829 0.000009133 0.000013233 0.000009540 224.1319999999999 AuxInfo=1/0/N:17,14,16,12,10,11,8,13,15,9,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s7;s8;s10;s2s5s11;s4;s3s6s7;s5;s12;s10;s10;s11;s12;s12;s6;s14;s14;s14;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000208119 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1319999999999 0 1 AuxInfo=1/0/N:17,14,16,12,10,11,8,13,15,9,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s7;s8;s10;s2s5s11;s4;s3s6s7;s5;s12;s10;s10;s11;s12;s12;s6;s14;s14;s14;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2779.inp" -scrdir="/scratch/" chk=000208119-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208119 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 16 16 16 14 14 14 14 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 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 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 (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| 0.000257 0.000074 0.094210 0.029719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.769743e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1216.4668016505 202 472 202 64 64 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 0 224.1319999999999 AuxInfo=1/0/N:17,14,16,12,10,11,8,13,15,9,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s7;s8;s10;s2s5s11;s4;s3s6s7;s5;s12;s10;s10;s11;s12;s12;s6;s14;s14;s14;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688911 0.000000 6.596877 4.873718 0.000000 2.348587 4.123527 4.355158 0.000000 2.336707 2.352206 5.309360 2.398248 0.000000 4.714330 4.875472 2.374943 2.366361 4.184902 0.000000 7.012022 6.739933 2.334861 4.679465 6.467643 2.342646 0.000000 3.631748 3.645727 2.972868 1.410641 2.784553 1.405862 3.693538 0.000000 1.266667 3.648189 5.402286 1.430341 1.394045 3.707535 6.047294 2.479149 0.000000 8.440184 7.666506 2.843753 6.095275 7.717340 3.731394 1.475670 4.999371 7.425989 0.000000 4.134691 2.409925 2.890309 2.429378 2.445701 2.470939 4.404753 1.382266 2.868219 5.477890 0.000000 9.164767 8.246603 3.600711 6.860402 8.400127 4.582874 2.531622 5.772053 8.152594 1.547340 6.169744 0.000000 3.681144 1.266964 4.272735 2.858009 1.450429 3.786656 5.841555 2.466335 2.522323 6.921771 1.447083 7.569301 0.000000 2.740213 5.597402 5.115182 1.475502 3.727435 2.781548 4.741031 2.529971 2.464626 6.216585 3.793440 6.990387 4.332835 0.000000 6.075994 5.353987 1.261544 3.734889 5.227516 1.425415 1.390621 2.529140 4.991734 2.490784 3.044287 3.397008 4.489675 4.187894 0.000000 2.753308 2.793013 6.697127 3.743794 1.479456 5.663089 7.945383 4.263939 2.444498 9.180173 3.807153 9.835101 2.518428 4.908659 6.692225 0.000000 9.353943 9.098848 4.714245 7.149407 8.926943 5.040861 3.111678 6.288899 8.482154 2.587857 6.921880 1.543850 8.294534 7.002552 4.176311 10.361452 0.000000 8.609530 7.289618 2.441530 6.272267 7.628512 3.943222 2.081537 5.043134 7.513281 1.103176 5.273351 2.181999 6.682627 6.608445 2.562223 9.054403 3.529902 0.000000 9.027585 8.566693 3.791011 6.711571 8.484596 4.393534 2.102391 5.728931 8.085512 1.107113 6.328276 2.190859 7.772417 6.650433 3.310731 9.956512 2.839955 1.790703 0.000000 5.221980 2.695099 2.181356 3.415481 3.436922 2.740802 4.147245 2.146358 3.955535 4.978392 1.087364 5.625016 2.185483 4.673922 2.763753 4.692871 6.569795 4.609133 5.893975 0.000000 10.198894 8.998672 4.293044 7.878903 9.331315 5.568499 3.452523 6.733699 9.155154 2.158952 7.023368 1.107829 8.413232 8.048685 4.290861 10.754010 2.181482 2.463007 2.512105 6.371170 0.000000 8.800775 7.536466 3.183890 6.544880 7.854587 4.385424 2.786159 5.392254 7.738680 2.170762 5.614705 1.106095 6.948196 6.858691 3.214020 9.242543 2.188851 2.492166 3.092634 5.012593 1.776127 0.000000 4.696539 5.706755 3.245598 2.472142 4.670591 1.020379 2.450781 2.073792 3.901958 3.925472 3.349383 4.795726 4.539739 2.293969 2.094011 6.114595 4.981614 4.353295 4.389036 3.741864 5.819112 4.776785 0.000000 3.479549 6.115166 5.108601 2.146502 4.384365 2.812278 4.493923 2.884862 3.200016 5.939231 4.182209 6.899792 4.865609 1.106964 4.106823 5.587624 6.946486 6.324970 6.217717 4.951885 7.910623 6.922960 2.148845 0.000000 2.155501 5.963454 6.150117 2.076049 3.816266 3.854506 5.838081 3.393998 2.425939 7.313740 4.504545 8.063976 4.740126 1.100787 5.271616 4.730275 8.012141 7.706103 7.726650 5.482230 9.130866 7.913335 3.391591 1.786874 0.000000 3.489570 6.103520 5.112992 2.144525 4.380794 2.800605 4.448734 2.876468 3.202376 5.897298 4.172243 6.474403 4.855576 1.106459 4.088640 5.586959 6.296126 6.435694 6.345288 4.944098 7.565568 6.346203 2.182424 1.819672 1.789568 0.000000 6.870446 7.261757 3.241632 4.623865 6.669832 2.506913 1.020767 3.906643 6.044606 2.151750 4.865066 2.988715 6.249996 4.371185 2.105872 8.142670 3.058036 2.981292 2.418250 4.806360 3.958474 3.375182 2.190434 4.075024 5.432342 3.951320 0.000000 2.724424 3.558459 7.278820 4.074310 2.128070 6.112450 8.417914 4.752889 2.731996 9.689012 4.438979 10.469913 3.249900 5.078561 7.206402 1.102402 10.990948 9.558485 10.384300 5.350024 11.390976 9.958943 6.468130 5.620452 4.762485 5.902850 8.568746 0.000000 3.825874 2.240029 6.765481 4.481533 2.083401 6.108039 8.287534 4.708994 3.339114 9.414559 3.937521 10.032580 2.500504 5.776174 6.962052 1.099865 10.685021 9.176423 10.246674 4.631761 10.886785 9.368547 6.698049 6.418623 5.718876 6.418121 8.605718 1.811192 0.000000 2.742466 3.544097 7.290347 4.081688 2.128804 6.116001 8.403166 4.756649 2.742579 9.672647 4.438053 10.208223 3.242542 5.086143 7.205036 1.102538 10.607727 9.639503 10.468700 5.350906 11.166993 9.582552 6.487846 5.910374 4.770058 5.628340 8.520463 1.788382 1.810415 0.000000 9.887880 9.891023 5.369789 7.686432 9.609511 5.560571 3.471924 6.895428 9.070626 2.848208 7.631685 2.202431 9.034464 7.386593 4.733128 11.066340 1.107130 3.844951 2.652193 7.313069 2.556089 3.115619 5.358552 7.187159 8.384213 6.704369 3.254039 11.621529 11.440213 11.343274 0.000000 10.076041 9.684264 5.467472 7.930202 9.602722 5.910934 4.123950 7.072426 9.208633 3.542689 7.621754 2.196613 8.943625 7.819304 5.055916 10.999601 1.104491 4.361570 3.839583 7.235420 2.515895 2.542604 5.898742 7.861849 8.795704 7.041206 4.103096 11.696697 11.286746 11.179773 1.784622 0.000000 8.459633 8.592797 4.552327 6.336366 8.199667 4.405370 2.850140 5.616321 7.659122 2.889592 6.376425 2.204587 7.703024 6.097403 3.813282 9.618523 1.106700 3.891052 3.248471 6.180527 3.111664 2.547603 4.239521 6.120917 7.066089 5.314488 2.560274 10.241198 10.018234 9.797487 1.792892 1.778757 0.000000 C10H16N4O3 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 0 224.1319999999999 AuxInfo=1/0/N:17,14,16,12,10,11,8,13,15,9,7,6,4,5,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:33O1O1O1NNNNC3C3CC3CC3CC3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s7;s8;s10;s2s5s11;s4;s3s6s7;s5;s12;s10;s10;s11;s12;s12;s6;s14;s14;s14;s7;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9847380 0.2020886 0.1757632 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= 9045 NPrTT= 46158 LenC2= 7823 LenP2D= 25241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.78D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -833.826791152840 -833.731267101362 0.095524051479 -833.886354552842 -0.155087451481 -831.347137608463 2.539216944379 -834.057239376335 -2.710101767872 -834.169447359722 -0.112207983387 -834.196252699404 -0.026805339682 -834.337114106640 -0.140861407236 -834.351843037307 -0.014728930666 -834.355742162167 -0.003899124861 -834.356288314735 -0.000546152567 -834.356328553214 -0.000040238480 -834.356332004112 -0.000003450898 -834.356377901348 -0.000045897235 -834.356377788276 0.000000113072 -834.356378127294 -0.000000339018 -834.356378222465 -0.000000095171 -834.356378257441 -0.000000034976 -834.356378260470 -0.000000003029 -834.356378260521 -0.000000000051 -834.356378260550 -0.000000000029 -834.356378261 21 8.304967009011e+02 -4.380889049159e+03 1.499569168347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389167. 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= 20503 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= 8.83D-15 1.00D-09 XBig12= 3.49D+02 9.63D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 1.84D+02 2.55D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 5.45D-01 1.01D-01. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 2.61D-04 1.60D-03. 62 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 3.82D-08 1.64D-05. 10 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 4.25D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 8.48D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.004 -10.933 159.657 9.136 -2.256 89.061 316.984 -36.093 364.974 23.740 -11.896 137.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1872.600S 2017-11-10T13:34:27.000+01:00 -18.75335 -18.74804 -18.72944 -14.07723 -14.07179 -14.05239 -14.04805 -10.05451 -10.04308 -10.02012 -10.00230 -9.95922 -9.94816 -9.91808 -9.90880 -9.90114 -9.90089 -0.99027 -0.98343 -0.94055 -0.92294 -0.87795 -0.86020 -0.84818 -0.73719 -0.71904 -0.67757 -0.66322 -0.63923 -0.60884 -0.58719 -0.56839 -0.55285 -0.54258 -0.51913 -0.49060 -0.46373 -0.45699 -0.44357 -0.42040 -0.41405 -0.40992 -0.40679 -0.39832 -0.39454 -0.38628 -0.37401 -0.37027 -0.36040 -0.35879 -0.35026 -0.34143 -0.33290 -0.33057 -0.31852 -0.31616 -0.30886 -0.25551 -0.24162 -0.23691 -0.23172 -0.22667 -0.20150 -0.19866 -0.06645 -0.03210 -0.00810 0.00025 0.04840 0.06031 0.06964 0.07411 0.08530 0.09183 0.09507 0.09682 0.10686 0.11157 0.12896 0.13952 0.14105 0.14830 0.14979 0.15578 0.15644 0.16657 0.17178 0.18194 0.18237 0.18842 0.18982 0.19187 0.19839 0.21109 0.22499 0.23409 0.23589 0.24822 0.24886 0.26199 0.27367 0.27665 0.27826 0.28081 0.28624 0.29421 0.30001 0.30375 0.30706 0.31649 0.32815 0.33595 0.34581 0.34726 0.35877 0.36968 0.37141 0.38830 0.39557 0.40708 0.41509 0.43092 0.43665 0.44901 0.45813 0.47282 0.47669 0.48585 0.51317 0.53105 0.54029 0.55121 0.57834 0.58530 0.61592 0.62877 0.63573 0.65483 0.67011 0.70499 0.73357 0.75593 0.76921 0.78394 0.78677 0.79954 0.81020 0.81663 0.83390 0.85768 0.87233 0.88087 0.89387 0.91465 0.92441 0.92735 0.94085 0.94829 0.98531 1.00225 1.01518 1.03779 1.04409 1.06597 1.07948 1.08134 1.09043 1.09451 1.10700 1.11439 1.13803 1.15950 1.17804 1.19861 1.26891 1.28823 1.30030 1.36939 1.39318 1.41137 1.44647 1.48777 1.67383 1.68429 1.73039 22.29639 22.37068 22.41135 22.48378 22.53003 22.53254 22.57108 22.58867 22.63431 22.70857 31.43655 31.47149 31.48760 31.51208 41.53491 41.54675 41.57548 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 O O O N N N N 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 -0.282885 -0.265760 -0.266605 -0.253723 -0.205766 -0.499986 -0.416747 0.462518 0.232755 -0.361855 -0.390339 -0.342666 0.202516 -0.678503 0.320135 -0.602114 -0.687393 0.262205 0.211521 0.322245 0.208502 0.234062 0.322653 0.233267 0.307822 0.234185 0.289732 0.245996 0.273933 0.245587 0.207294 0.233760 0.203654 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 O O O N N N N C C C C C C C C C C -0.282885 -0.265760 -0.266605 -0.253723 -0.205766 -0.177333 -0.127015 0.462518 0.232755 0.111870 -0.068094 0.099897 0.202516 0.096771 0.320135 0.163401 -0.042684 0.00000 -2.53867979e+00 2.57312707e+00 -2.18558363e-01 2.15004445e+02 -1.09332961e+01 1.59657177e+02 9.13602297e+00 -2.25641526e+00 8.90613821e+01 -15.6325 -6.5378 -0.0006 -0.0005 -0.0004 4.9127 12.4395 29.1909 45.1553 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 7.5152 28.5926 45.1297 62.5488 83.7586 93.6892 112.0308 120.5395 126.0279 184.2934 215.6588 220.4097 229.1378 249.0209 261.5568 290.0727 310.3594 324.6547 351.1308 373.8745 385.4469 406.0200 467.2495 480.8258 522.1159 543.3431 612.4695 635.0851 646.3413 684.4438 702.6697 709.8057 727.3076 730.2753 777.7563 856.3917 863.4079 878.2409 887.7866 950.1676 976.4606 1018.7029 1040.6104 1089.7544 1107.1104 1120.8906 1131.2516 1135.1788 1168.9721 1181.3508 1205.4157 1230.7683 1244.6351 1251.5878 1258.4006 1282.8373 1332.3396 1343.2454 1353.4387 1364.0387 1388.3876 1423.0153 1434.2597 1451.1073 1465.3761 1474.9209 1477.6056 1478.2462 1478.9422 1483.8979 1490.8588 1509.0973 1514.6400 1577.5620 1634.4192 1652.8717 1668.6895 2967.1743 2971.4354 2992.5974 2999.2480 3009.3476 3043.0219 3050.3396 3069.8917 3077.6196 3084.2854 3101.2661 3106.0035 3136.1562 3234.9511 3547.2180 3556.4817 3.5943 4.0755 4.9271 4.4826 2.7915 3.1116 1.7192 1.7036 2.6318 3.3813 1.2390 3.3202 2.8739 1.3681 4.6990 3.3810 4.0008 2.9472 1.6351 2.4724 5.0666 5.0425 4.6944 3.7167 5.1892 1.2223 4.8074 8.0452 6.0871 5.3264 4.9362 9.2309 7.5065 2.2581 1.8420 1.3860 2.5942 1.7528 2.9839 2.7505 2.0971 2.1819 3.0731 2.5342 2.6652 1.2896 1.3086 1.8961 2.4251 2.7905 2.0745 3.3419 3.2838 1.2440 2.3688 1.2365 3.0995 1.4069 2.1414 1.4669 1.2361 1.3180 1.2776 1.1098 1.0739 1.1010 1.0566 1.1564 1.0668 1.1224 1.4008 1.0636 2.3480 6.8560 8.5283 4.9733 6.8117 1.0362 1.0365 1.0616 1.0654 1.0328 1.0984 1.1035 1.1006 1.0980 1.1005 1.1022 1.0953 1.1021 1.0932 1.0771 1.0759 0.0001 0.0020 0.0059 0.0103 0.0115 0.0161 0.0127 0.0146 0.0246 0.0677 0.0340 0.0950 0.0889 0.0500 0.1894 0.1676 0.2271 0.1830 0.1188 0.2036 0.4435 0.4898 0.6038 0.5063 0.8335 0.2126 1.0625 1.9118 1.4983 1.4701 1.4360 2.7401 2.3395 0.7095 0.6565 0.5989 1.1394 0.7965 1.3856 1.4631 1.1781 1.3341 1.9607 1.7732 1.9247 0.9546 0.9867 1.4396 1.9525 2.2945 1.7759 2.9826 2.9972 1.1481 2.2102 1.1989 3.2417 1.4957 2.3111 1.6080 1.4038 1.5725 1.5485 1.3768 1.3586 1.4112 1.3592 1.4889 1.3748 1.4561 1.8344 1.4271 3.1737 10.0529 13.4227 8.0052 11.1753 5.3749 5.3918 5.6016 5.6469 5.5106 5.9925 6.0496 6.1113 6.1277 6.1683 6.2459 6.2254 6.3864 6.7403 7.9850 8.0182 0.3186 0.0863 7.7473 3.0804 0.1506 1.5252 7.1645 4.8170 3.6759 0.4097 0.2258 3.1006 1.0360 0.5195 4.5657 2.3734 0.0347 6.1872 25.5019 9.9339 11.8682 24.2643 3.2590 9.1673 18.4145 184.5672 8.7045 0.0330 7.0886 0.4324 3.3979 14.0525 15.7162 8.4577 13.3544 46.4306 12.3119 3.6242 12.5381 44.1937 10.3148 10.5662 6.4391 2.8446 0.9692 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