Gaussian 09 GINC-KIMIK2028 CBGUSER 000039148 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.16679999999985 0 1 AuxInfo=1/0/N:15,16,14,21,18,12,19,10,11,20,17,13,9,8,7,6,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:39OOONNN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2s10;s1s10;s1s5s11;s3s12;s4;s4;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s2;s15;s15;s15;s16;s16;s16;s18;s3;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19804.inp" -scrdir="/scratch/" chk=000039148.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039148 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 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 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 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 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 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 18 19 21 12 13 11 28 14 36 10 15 16 13 17 18 18 19 17 21 20 21 20 38 39 11 12 22 13 23 14 24 25 26 27 29 30 31 32 33 34 19 35 20 37 1.4455 1.4393 1.416 0.9722 1.4156 0.9724 1.4541 1.4658 1.4656 1.461 1.3668 1.3707 1.3167 1.3723 1.3415 1.3508 1.3549 1.3551 1.4056 1.011 1.0109 1.5187 1.5316 1.1019 1.5237 1.0932 1.5256 1.0965 1.0973 1.095 1.0902 1.0962 1.097 1.0916 1.094 1.0961 1.0971 1.3859 1.0801 1.3913 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 11 14 10 10 15 13 13 17 18 17 20 20 20 38 4 4 4 11 11 12 2 2 2 10 10 13 1 1 1 10 10 14 1 1 1 5 5 11 3 3 3 12 12 26 4 4 4 29 29 30 4 4 4 32 32 33 5 5 7 5 5 6 6 6 17 8 8 9 7 7 8 1 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 28 36 15 16 16 17 18 18 19 21 21 38 39 39 11 12 22 12 22 22 10 13 23 13 23 23 10 14 24 14 24 24 5 11 25 11 25 25 12 26 27 26 27 27 29 30 31 30 31 31 32 33 34 33 34 34 7 19 19 6 35 35 17 20 20 9 19 19 8 37 37 108.832 107.4268 107.6699 110.7928 110.8009 110.0895 126.9153 126.1025 106.9822 104.8498 110.4671 117.5093 120.3492 119.2258 120.4249 113.3389 116.2882 108.9265 102.4547 107.7315 107.597 111.1992 111.408 108.9914 100.7958 109.4182 114.8165 105.9133 107.4907 106.9745 115.8417 110.8423 109.3145 109.6283 106.7787 108.3722 114.1678 106.8096 110.9739 108.5285 106.7436 107.7602 110.7248 114.8197 107.9295 109.8967 111.4179 114.2935 107.7848 105.8969 107.2116 111.5669 112.7691 110.2055 109.8048 104.6664 107.438 127.537 105.2339 127.2291 112.2107 124.1036 123.6703 110.7234 132.3986 116.878 120.2017 119.0894 120.7089 128.8271 115.6686 115.5043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 13 13 13 12 12 12 28 28 28 36 36 36 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 38 38 39 39 4 4 4 12 12 12 22 22 22 4 4 4 11 11 11 22 22 22 2 2 2 10 10 10 23 23 23 1 1 1 10 10 10 24 24 24 5 5 7 7 6 6 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 12 12 12 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 10 14 24 5 11 25 10 13 23 12 26 27 11 12 22 11 12 22 29 30 31 29 30 31 32 33 34 32 33 34 1 11 25 1 11 25 7 19 7 19 6 35 6 35 5 35 17 20 5 19 8 37 9 19 7 37 8 19 8 19 2 13 23 2 13 23 2 13 23 1 14 24 1 14 24 1 14 24 1 5 25 1 5 25 1 5 25 3 26 27 3 26 27 3 26 27 6 20 6 20 8 9 8 9 -9.4043 115.0029 -127.6893 -139.6308 -15.4693 104.1395 174.9869 63.4034 -64.309 63.2068 -177.4147 -61.6979 177.4987 59.1317 -62.5935 -60.0024 -178.3694 59.9054 -175.1865 65.4139 -56.3074 61.9015 -57.4981 -179.2194 72.7432 -51.3829 -171.435 -164.3496 71.5243 -48.5278 -86.6499 153.6164 30.5639 93.3283 -26.4054 -149.4579 0.0304 -179.9753 -179.9511 0.0432 179.977 -1.406 -0.0413 178.5757 0.0201 -178.6039 0.0085 179.9903 179.9945 0.0014 0.0051 -179.9904 179.9355 -0.0343 0.0118 -179.9927 179.972 -0.0586 0.0575 -179.9732 77.7105 -164.092 -42.7419 -156.1838 -37.9863 83.3637 -42.8761 75.3214 -163.3286 154.4887 35.4543 -89.829 30.3209 -88.7135 146.0032 -83.086 157.8796 32.5963 151.7562 -86.9208 33.8422 33.711 155.0341 -84.2029 -83.7445 37.5785 158.3416 61.367 -55.4837 -178.0059 179.5334 62.6827 -59.8396 -54.4054 -171.2561 66.2217 -0.0329 179.9822 179.9614 -0.0235 -179.9414 0.0889 0.0395 -179.9302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11498 LenP2D= 36798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.33D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00385 0.00543 0.00682 0.00808 0.00835 0.01074 0.01256 0.01455 0.01618 0.01620 0.01959 0.02035 0.02225 0.02266 0.02328 0.02338 0.02442 0.02581 0.02725 0.03268 0.03347 0.04004 0.04405 0.04865 0.05117 0.05290 0.05417 0.05763 0.05868 0.06173 0.06274 0.06879 0.07038 0.07166 0.07241 0.07484 0.07613 0.08107 0.09399 0.11739 0.11980 0.13835 0.14006 0.15469 0.15855 0.15943 0.15992 0.15998 0.16000 0.16007 0.16011 0.16065 0.16090 0.16262 0.16737 0.17465 0.18238 0.19031 0.20384 0.21081 0.22100 0.22478 0.23539 0.23596 0.24601 0.24815 0.25015 0.25974 0.27380 0.29715 0.30043 0.31133 0.32729 0.33558 0.33895 0.34035 0.34100 0.34136 0.34196 0.34265 0.34282 0.34512 0.34638 0.34710 0.34933 0.35438 0.35589 0.36178 0.36702 0.36843 0.38357 0.39721 0.41388 0.42472 0.43554 0.44891 0.45264 0.45786 0.45829 0.46151 0.48002 0.49660 0.50670 0.52213 0.52796 0.52978 0.54792 0.56042 0.58597 0.61464 RFO step: Lambda=-2.68113329D-07. 1 2 3 0.00143325 0.00000290 0.00000000 0.00000280 0.00000053 0.00000053 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 R37 R38 R39 R40 R41 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.82571 2.74138 2.73735 1.92189 2.77577 1.87287 2.79557 2.80132 2.80818 2.80258 2.63150 2.65522 2.55173 2.66083 2.59255 2.58845 2.60609 2.57734 2.58187 1.92397 1.92385 2.92509 2.95416 2.11768 2.95203 2.10028 2.91514 2.08966 2.09117 2.08026 2.09366 2.08614 2.11423 2.08684 2.07715 2.10978 2.08745 2.68182 2.05484 2.69489 2.06657 1.88015 1.83649 1.91057 1.94705 1.98192 1.92476 2.14051 2.27609 1.86513 1.81960 1.95000 2.07508 2.09111 2.07894 2.11313 1.99998 1.97058 1.96075 1.76933 1.86447 1.88510 1.98285 1.93899 1.93848 1.78968 1.90138 1.90607 1.81041 1.93449 1.81678 1.99882 1.97110 1.92051 1.93223 1.89269 1.89824 1.93834 1.88909 1.91288 1.95516 1.82427 1.94579 1.94569 1.90987 1.88071 1.90356 1.97043 1.93836 1.88499 1.87873 1.88488 1.92717 1.96722 1.89500 1.87133 1.90554 1.89667 2.23377 1.83996 2.20926 1.96446 2.11370 2.20435 1.93557 2.32014 2.02733 2.07211 2.07535 2.13572 2.22923 2.03035 2.02360 -0.51334 1.64003 -2.57904 -2.01055 0.12005 2.19919 3.08305 1.07593 -1.04938 0.95050 3.05975 -1.19645 -3.12449 1.14469 -0.99242 -0.93644 -2.95044 1.19563 -3.11167 1.07605 -1.04395 0.95211 -1.14336 3.01983 0.94115 -1.15123 3.02970 3.14106 1.04868 -1.05358 3.10975 1.00611 -1.09446 -0.09770 -2.20134 1.98127 -0.08029 3.08163 3.11368 -0.00758 -3.08049 0.09812 0.00317 -3.10141 0.00274 3.10501 -0.00770 -3.13044 -3.13301 -0.01583 0.00559 -3.13922 3.13167 -0.00745 0.00557 -3.13281 -3.13630 0.00272 -0.00072 3.13831 1.45199 -2.73723 -0.71894 -2.70335 -0.60938 1.40891 -0.73160 1.36237 -2.90253 2.84605 0.73545 -1.48133 0.69789 -1.41270 2.65370 -1.25824 2.91435 0.69756 2.44696 -1.70936 0.37706 0.32278 2.44964 -1.74713 -1.69212 0.43474 2.52116 0.91046 -1.12695 3.07757 2.95113 0.91372 -1.16494 -1.08955 -3.12696 1.07757 0.00968 3.13590 -3.11195 0.01426 3.12058 -0.01845 -0.00140 -3.14042 -0.00004 -0.00006 -0.00008 0.00006 0.00002 0.00000 -0.00006 -0.00005 -0.00005 0.00005 0.00009 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00006 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00004 0.00000 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00007 0.00002 0.00000 0.00002 -0.00001 -0.00006 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00005 0.00002 0.00000 0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 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0.00079 -0.00022 0.00012 -0.00016 0.00017 0.00025 -0.00004 0.00000 -0.00001 -0.00031 -0.00026 -0.00003 -0.00032 -0.00027 0.00021 0.00049 0.00056 0.00039 0.00067 0.00074 0.00031 0.00059 0.00066 0.00019 0.00039 0.00000 0.00021 0.00041 0.00001 0.00022 0.00042 0.00003 0.00022 0.00025 0.00023 0.00001 0.00004 0.00002 -0.00012 -0.00009 -0.00011 -0.00050 -0.00025 0.00028 0.00054 0.00022 -0.00011 -0.00010 -0.00044 -0.00030 -0.00031 -0.00011 0.00009 -0.00002 -0.00002 -0.00020 -0.00027 -0.00021 0.00017 0.00011 -0.00009 -0.00011 -0.00009 0.00007 -0.00003 -0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00005 -0.00002 0.00002 0.00022 -0.00004 -0.00005 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00001 0.00008 0.00001 0.00003 0.00010 0.00002 0.00001 0.00007 -0.00029 0.00020 0.00011 0.00063 0.00016 -0.00021 0.00023 0.00001 0.00007 0.00001 0.00004 0.00007 -0.00006 -0.00001 0.00015 0.00002 0.00010 -0.00031 0.00011 -0.00011 0.00008 -0.00006 0.00009 -0.00002 0.00006 -0.00018 -0.00004 -0.00013 0.00021 -0.00024 0.00004 0.00019 -0.00012 -0.00013 0.00019 -0.00017 0.00000 0.00024 -0.00008 -0.00010 0.00020 -0.00017 0.00007 0.00007 0.00004 -0.00003 0.00019 -0.00015 -0.00009 0.00003 0.00004 0.00010 0.00014 -0.00023 0.00013 -0.00018 0.00010 -0.00007 -0.00004 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00035 -0.00074 -0.00047 0.00037 0.00000 0.00033 -0.00055 -0.00054 -0.00033 0.00533 0.00502 0.00515 -0.00055 -0.00026 -0.00021 0.00026 0.00055 0.00060 -0.00150 -0.00132 -0.00148 -0.00254 -0.00236 -0.00251 -0.00444 -0.00424 -0.00417 -0.00368 -0.00348 -0.00341 -0.00039 -0.00004 -0.00023 0.00027 0.00063 0.00044 0.00078 0.00094 0.00024 0.00040 -0.00086 -0.00082 -0.00028 -0.00023 0.00004 -0.00002 0.00022 -0.00010 -0.00010 -0.00029 0.00052 -0.00063 0.00044 0.00011 -0.00046 0.00069 -0.00016 0.00018 -0.00007 0.00027 -0.00029 -0.00033 -0.00052 -0.00040 -0.00044 -0.00063 -0.00061 -0.00065 -0.00084 0.00044 0.00077 0.00068 0.00045 0.00078 0.00069 0.00050 0.00083 0.00074 0.00040 0.00006 0.00011 0.00034 0.00000 0.00005 0.00035 0.00001 0.00006 -0.00030 -0.00002 -0.00004 -0.00060 -0.00032 -0.00035 -0.00058 -0.00030 -0.00033 -0.00039 -0.00013 -0.00024 0.00002 0.00042 0.00007 0.00008 -0.00027 2.82540 2.74107 2.73724 1.92199 2.77575 1.87285 2.79537 2.80105 2.80797 2.80275 2.63162 2.65513 2.55161 2.66073 2.59261 2.58842 2.60602 2.57733 2.58188 1.92395 1.92386 2.92512 2.95415 2.11773 2.95201 2.10029 2.91536 2.08962 2.09112 2.08024 2.09364 2.08616 2.11425 2.08687 2.07716 2.10986 2.08746 2.68185 2.05494 2.69491 2.06658 1.88023 1.83620 1.91077 1.94715 1.98254 1.92492 2.14030 2.27632 1.86514 1.81967 1.95000 2.07512 2.09118 2.07887 2.11312 2.00013 1.97060 1.96085 1.76901 1.86458 1.88500 1.98294 1.93893 1.93858 1.78966 1.90145 1.90589 1.81037 1.93436 1.81698 1.99858 1.97114 1.92069 1.93211 1.89256 1.89843 1.93817 1.88909 1.91312 1.95508 1.82418 1.94599 1.94551 1.90994 1.88078 1.90360 1.97040 1.93855 1.88484 1.87864 1.88491 1.92721 1.96732 1.89513 1.87110 1.90567 1.89649 2.23388 1.83989 2.20922 1.96446 2.11367 2.20438 1.93556 2.32015 2.02734 2.07212 2.07535 2.13572 2.22922 2.03034 2.02361 -0.51369 1.63929 -2.57951 -2.01018 0.12005 2.19952 3.08250 1.07539 -1.04971 0.95583 3.06477 -1.19130 -3.12504 1.14444 -0.99263 -0.93618 -2.94989 1.19623 -3.11317 1.07473 -1.04543 0.94957 -1.14572 3.01731 0.93672 -1.15547 3.02552 3.13738 1.04520 -1.05699 3.10935 1.00607 -1.09470 -0.09743 -2.20071 1.98171 -0.07951 3.08257 3.11392 -0.00718 -3.08135 0.09730 0.00288 -3.10165 0.00278 3.10500 -0.00748 -3.13055 -3.13312 -0.01612 0.00611 -3.13985 3.13211 -0.00734 0.00512 -3.13212 -3.13647 0.00290 -0.00079 3.13858 1.45169 -2.73756 -0.71946 -2.70375 -0.60982 1.40828 -0.73221 1.36172 -2.90336 2.84649 0.73622 -1.48065 0.69835 -1.41192 2.65439 -1.25774 2.91517 0.69830 2.44736 -1.70931 0.37716 0.32312 2.44964 -1.74708 -1.69177 0.43475 2.52122 0.91016 -1.12697 3.07753 2.95052 0.91340 -1.16529 -1.09013 -3.12726 1.07724 0.00929 3.13577 -3.11220 0.01429 3.12099 -0.01837 -0.00132 -3.14069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000021 0.007623 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.105181e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 18 19 21 12 13 11 28 14 36 10 15 16 13 17 18 18 19 17 21 20 21 20 38 39 11 12 22 13 23 14 24 25 26 27 29 30 31 32 33 34 19 35 20 37 1.4953 1.4507 1.4485 1.017 1.4689 0.9911 1.4794 1.4824 1.486 1.4831 1.3925 1.4051 1.3503 1.408 1.3719 1.3698 1.3791 1.3639 1.3663 1.0181 1.0181 1.5479 1.5633 1.1206 1.5621 1.1114 1.5426 1.1058 1.1066 1.1008 1.1079 1.1039 1.1188 1.1043 1.0992 1.1164 1.1046 1.4192 1.0874 1.4261 1.0936 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 11 14 10 10 15 13 13 17 18 17 20 20 20 38 4 4 4 11 11 12 2 2 2 10 10 13 1 1 1 10 10 14 1 1 1 5 5 11 3 3 3 12 12 26 4 4 4 29 29 30 4 4 4 32 32 33 5 5 7 5 5 6 6 6 17 8 8 9 7 7 8 1 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 28 36 15 16 16 17 18 18 19 21 21 38 39 39 11 12 22 12 22 22 10 13 23 13 23 23 10 14 24 14 24 24 5 11 25 11 25 25 12 26 27 26 27 27 29 30 31 30 31 31 32 33 34 33 34 34 7 19 19 6 35 35 17 20 20 9 19 19 8 37 37 107.7249 105.2231 109.4678 111.5575 113.5555 110.2804 122.6422 130.4104 106.8642 104.2555 111.7266 118.8934 119.8115 119.1143 121.0733 114.5905 112.9061 112.3427 101.3749 106.826 108.0083 113.6091 111.0958 111.0668 102.5411 108.9412 109.2099 103.7291 110.8381 104.0937 114.5241 112.9356 110.037 110.7088 108.4431 108.7611 111.0589 108.237 109.5999 112.0225 104.5233 111.4854 111.4797 109.4275 107.7566 109.0662 112.8972 111.0596 108.0018 107.6434 107.9957 110.4184 112.7134 108.5754 107.2193 109.1796 108.6712 127.9858 105.4219 126.5811 112.5553 121.1062 126.2999 110.9002 132.9344 116.1576 118.7229 118.9091 122.3678 127.7257 116.3304 115.9436 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 13 13 13 12 12 12 28 28 28 36 36 36 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 21 21 17 17 21 21 20 20 38 38 39 39 4 4 4 12 12 12 22 22 22 4 4 4 11 11 11 22 22 22 2 2 2 10 10 10 23 23 23 1 1 1 10 10 10 24 24 24 5 5 7 7 6 6 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 12 12 12 13 13 13 11 11 11 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 17 17 21 21 20 20 21 21 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 10 14 24 5 11 25 10 13 23 12 26 27 11 12 22 11 12 22 29 30 31 29 30 31 32 33 34 32 33 34 1 11 25 1 11 25 7 19 7 19 6 35 6 35 5 35 17 20 5 19 8 37 9 19 7 37 8 19 8 19 2 13 23 2 13 23 2 13 23 1 14 24 1 14 24 1 14 24 1 5 25 1 5 25 1 5 25 3 26 27 3 26 27 3 26 27 6 20 6 20 8 9 8 -29.4125 93.9669 -147.7683 -115.196 6.8783 126.0043 176.6459 61.6461 -60.1252 54.4596 175.3108 -68.5513 -179.0201 65.5861 -56.8615 -53.6539 -169.0477 68.5047 -178.2854 61.653 -59.8139 54.5518 -65.5097 173.0233 53.924 -65.9606 173.5888 179.9694 60.0848 -60.3658 178.1753 57.6457 -62.7082 -5.598 -126.1276 113.5185 -4.6004 176.5645 178.401 -0.4341 -176.499 5.6217 0.1814 -177.6979 0.1572 177.9042 -0.4411 -179.3612 -179.5084 -0.9069 0.3206 -179.864 179.4314 -0.4268 0.3192 -179.4969 -179.697 0.1561 -0.0411 179.8119 83.1926 -156.8315 -41.192 -154.8906 -34.9148 80.7248 -41.9178 78.058 -166.3025 163.0666 42.1382 -84.874 39.9864 -80.9419 152.0459 -72.092 166.9797 39.9675 140.2005 -97.9392 21.6039 18.4937 140.354 -100.1029 -96.9514 24.9089 144.452 52.1653 -64.5697 176.332 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 276.16679999999985 AuxInfo=1/0/N:15,16,14,21,18,12,19,10,11,20,17,13,9,8,7,6,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:39OOONNN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2s10;s1s10;s1s5s11;s3s12;s4;s4;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s2;s15;s15;s15;s16;s16;s16;s18;s3;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.587488 0.000000 2.781451 5.748287 0.000000 3.676655 3.093633 4.315420 0.000000 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1.14278 1.02413 1.30429 0.34164 0.27021 0.47467 1.13229 0.85952 0.94644 0.88857 1.24124 1.03003 1.19689 0.43279 0.27073 0.38634 1.15935 0.83086 0.82940 0.76772 0.90348 0.93336 1.19354 0.06558 0.04881 0.35716 1.15914 0.83095 0.83540 0.66239 0.99532 1.12821 1.00224 0.07534 0.41532 0.03026 1.15970 0.83034 0.88195 0.74505 0.95157 0.88486 1.11168 -0.04739 0.28159 0.23532 1.15971 0.83033 0.88737 0.72685 1.02194 0.89191 1.03692 0.04460 0.28098 0.12767 1.15967 0.83042 0.88364 0.71133 1.13840 0.89646 0.92462 0.26376 0.30147 -0.07891 1.15907 0.83136 0.81930 0.74435 0.97563 1.18995 0.98062 0.19708 0.53063 0.19451 1.17427 0.81394 0.72760 0.58539 0.84336 0.88478 0.90929 -0.01122 0.06020 0.14352 1.17429 0.81393 0.73996 0.57814 0.90834 0.75360 0.94627 0.11394 0.04573 0.19152 1.17437 0.81395 0.74442 0.55272 0.72195 0.92025 0.93915 0.01071 0.10605 0.13706 1.17439 0.81397 0.74847 0.57574 0.82221 0.78197 0.95884 0.02738 0.07916 0.15070 1.17432 0.81415 0.74752 0.58054 0.95239 0.75329 0.92040 0.23025 0.07990 0.11559 1.17423 0.81426 0.73421 0.69068 0.85950 0.91914 0.92750 0.15298 0.18348 0.21513 1.17423 0.81427 0.73614 0.68986 0.95357 0.79851 0.95190 0.18934 0.08785 0.23594 1.17418 0.81397 0.77205 0.22017 0.86237 0.84699 0.93469 -0.00550 0.19185 0.04901 1.17430 0.81415 0.77702 0.42671 0.93870 0.83177 0.84368 0.12234 0.20571 0.12788 1.17410 0.81392 0.75672 0.32158 0.94141 0.88410 0.87255 -0.03755 0.23621 0.15129 1.17439 0.81405 0.77688 0.25490 0.90958 0.77884 0.87124 0.15597 0.17034 -0.04739 1.17442 0.81421 0.78279 0.46346 0.86055 0.76270 0.95502 0.20497 0.20649 0.16944 0.51831 0.21800 0.52134 0.22435 0.52418 0.23775 0.51339 0.21151 0.51998 0.25773 0.52359 0.26000 0.49539 0.14747 0.51584 0.24373 0.51751 0.27826 0.52166 0.25049 0.51613 0.22483 0.51641 0.27400 0.51646 0.26957 0.51748 0.21433 0.50097 0.16661 0.52063 0.23036 0.49037 0.16995 0.49165 0.18202 3.8262 2.3861 0.9412 4.6065 -101.7696 -128.2190 -126.6799 -6.4924 -13.0916 6.0484 17.1199 -9.3294 -7.7904 -6.4924 -13.0916 6.0484 -25.3394 7.6472 -2.7469 0.1180 -22.7390 43.5514 -27.7803 0.9207 -14.4860 15.4071 -6595.0932 -1243.8103 -831.5145 -112.3712 -444.1685 -79.9696 89.6561 8.3255 2.4627 -1421.2001 -1308.4732 -374.4405 47.2511 -16.7530 5.0268 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 0 0 0 0 276.16679999999985 AuxInfo=1/0/N:15,16,14,21,18,12,19,10,11,20,17,13,9,8,7,6,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:39OOONNN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2s10;s1s10;s1s5s11;s3s12;s4;s4;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s2;s15;s15;s15;s16;s16;s16;s18;s3;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611393 0.000000 2.892243 5.734086 0.000000 3.738170 3.267332 4.397117 0.000000 2.413612 3.332312 4.038800 4.776586 0.000000 4.252463 5.468416 4.757848 6.703896 2.291969 0.000000 4.457663 2.835134 6.271816 5.503445 2.484535 3.652873 0.000000 6.451716 5.239620 7.742275 7.663009 4.091064 3.784502 2.454089 0.000000 7.041634 6.933490 7.691204 8.825464 4.683489 3.119111 4.236289 2.362105 0.000000 2.406096 2.508029 3.898774 1.479352 3.650953 5.755715 4.647871 6.929968 8.052679 0.000000 2.445124 1.448543 4.290303 2.547590 2.510923 4.673265 3.104904 5.399001 6.659037 1.547890 0.000000 1.495300 3.705420 2.497316 2.536250 3.397362 5.204118 5.161152 7.233932 7.917714 1.563273 2.407131 0.000000 1.450676 2.483445 3.892875 3.764288 1.483064 3.736489 3.042897 5.181234 6.103653 2.426184 1.562147 2.379326 0.000000 2.501345 4.571895 1.468873 2.952160 3.683593 4.951129 5.555754 7.290485 7.660591 2.612559 3.145836 1.542625 3.231464 0.000000 4.433471 4.554837 4.734537 1.482394 5.958039 7.858182 6.912105 9.105522 10.180348 2.448986 3.857647 3.043563 4.834649 3.464609 0.000000 4.838050 3.066032 5.776243 1.486023 5.429282 7.393252 5.484120 7.616140 9.089907 2.480692 2.991322 3.869403 4.479932 4.311154 2.435745 0.000000 3.734149 3.413201 5.273175 5.484451 1.392531 2.328586 1.371917 2.719192 3.693240 4.512595 3.079841 4.599302 2.523198 4.815182 6.819360 5.815080 0.000000 2.923416 4.705639 3.670332 5.660127 1.405081 1.350316 3.588535 4.524984 4.369899 4.611632 3.720532 3.925330 2.622106 3.823601 6.715618 6.498826 2.246919 0.000000 4.613369 4.812366 5.607987 6.603479 2.237006 1.408049 2.493348 2.415994 2.446737 5.694306 4.351999 5.525727 3.666900 5.452409 7.908971 7.020160 1.419156 2.177691 0.000000 5.977087 5.583914 6.954427 7.641496 3.567126 2.598424 2.871031 1.379084 1.366264 6.835834 5.391530 6.839424 4.906257 6.738738 9.021736 7.851870 2.414966 3.590294 1.426074 0.000000 5.776185 4.015124 7.396731 6.690003 3.619745 4.112446 1.369751 1.363871 3.603327 5.955635 4.408275 6.480118 4.387427 6.739657 8.136321 6.522724 2.269281 4.455054 2.728030 2.362127 0.000000 2.724365 2.609177 4.680894 2.169033 4.196169 6.418635 5.036746 7.436251 8.692963 1.120628 2.157775 2.186965 2.773004 3.538733 2.723130 2.853298 5.035444 5.239938 6.304945 7.429734 6.365138 0.000000 3.006937 2.119181 4.125906 2.675488 2.537196 4.339828 3.036024 5.032301 6.170146 2.179004 1.111418 2.801694 2.195012 2.963611 4.095610 3.065616 2.915326 3.562887 4.003947 4.970689 4.182594 3.071355 0.000000 2.064947 4.524005 2.781377 3.041538 4.326713 6.069177 6.152789 8.261197 8.896392 2.239183 3.370111 1.105803 3.230232 2.184359 3.022176 4.424005 5.587667 4.744261 6.493135 7.840090 7.493951 2.447023 3.875308 0.000000 2.088454 2.513782 4.847462 4.422638 2.109796 4.258823 3.082900 5.283749 6.386504 3.012116 2.196505 3.161807 1.106600 4.243764 5.420560 4.964114 2.829903 3.264273 4.034343 5.154055 4.393645 2.957498 3.042091 3.801275 0.000000 2.812748 4.247646 2.044599 3.109381 3.176357 4.284939 4.844758 6.405012 6.773667 2.832711 2.849465 2.198895 3.067915 1.100824 3.986063 4.223542 4.105918 3.336740 4.666939 5.867544 5.924470 3.890155 2.316758 3.108128 4.165206 0.000000 3.453622 5.079932 2.139434 2.711013 4.702319 5.965420 6.361625 8.118960 8.555466 2.914574 3.750322 2.178099 4.155589 1.107918 2.892653 4.087582 5.745856 4.895750 6.413064 7.637214 7.521830 3.824745 3.509215 2.527296 5.132247 1.784153 0.000000 3.985490 1.017023 6.093951 4.126844 3.047119 4.977322 1.901502 4.279186 6.096018 3.347873 1.976430 4.333958 2.630076 5.052920 5.483680 3.900618 2.740804 4.430393 4.121755 4.733789 3.019554 3.539918 2.344862 5.234030 2.583070 4.560597 5.671574 0.000000 5.441036 5.275284 5.406286 2.117858 6.795521 8.598893 7.601727 9.703271 10.792056 3.398120 4.660289 4.016170 5.772367 4.145132 1.103940 2.627775 7.566680 7.527068 8.617195 9.660880 8.748166 3.743368 4.716923 4.036325 6.405348 4.558042 3.364963 6.175079 0.000000 4.725315 4.673012 5.476360 2.177107 6.405661 8.453805 7.257204 9.572742 10.779825 2.768839 4.215688 3.500825 5.120137 4.276223 1.118804 2.780740 7.265484 7.263752 8.450653 9.564417 8.512765 2.568232 4.692364 3.277379 5.497607 4.858543 3.847722 5.668793 1.798280 0.000000 4.154315 5.125468 4.000820 2.143240 5.924720 7.678002 7.249007 9.378769 10.222629 2.720119 4.179411 2.693268 4.861571 2.943248 1.104307 3.404308 6.948541 6.480290 7.925159 9.133872 8.510733 3.072924 4.390668 2.424799 5.524286 3.705246 2.282695 6.002988 1.782462 1.798505 0.000000 4.815088 2.430391 5.922945 2.134516 4.905549 6.796861 4.592225 6.637406 8.217675 2.703697 2.589711 4.106345 4.151143 4.487871 3.396995 1.099178 5.062096 6.045474 6.263277 6.970696 5.534067 3.179466 2.500026 4.862982 4.619902 4.149486 4.465981 3.085551 3.647246 3.780593 4.251345 0.000000 5.189391 3.164970 6.493283 2.176218 5.940846 8.049507 5.861479 8.111627 9.733556 2.837847 3.430396 4.326606 4.823677 5.062328 2.734075 1.116448 6.319264 7.107632 7.620374 8.441182 6.916734 2.760132 3.796861 4.717993 5.081945 5.098656 4.884503 4.081176 3.003406 2.610243 3.779259 1.783594 0.000000 5.743332 4.093294 6.265587 2.115252 6.306132 8.127596 6.331692 8.310170 9.734418 3.414388 3.968962 4.634721 5.460938 4.809609 2.668455 1.104632 6.654707 7.286512 7.775308 8.550837 7.273729 3.856731 3.834794 5.134431 6.022027 4.700608 4.363235 4.850121 2.380519 3.142541 3.647333 1.796163 1.804520 0.000000 2.672651 5.256343 2.907628 5.683928 2.176073 2.178128 4.574615 5.609146 5.295634 4.641723 4.094001 3.618834 2.936679 3.414447 6.542968 6.725023 3.277654 1.087376 3.240358 4.632115 5.519189 5.260615 4.009415 4.263996 3.634022 3.184246 4.494646 5.159046 7.376619 7.100844 6.136534 6.437395 7.337135 7.482745 0.000000 3.089762 6.207805 0.991078 4.690486 4.684431 5.508764 6.972664 8.556511 8.526316 4.162025 4.799143 2.649110 4.331617 2.027355 4.753646 6.144040 5.998312 4.349858 6.393473 7.775763 8.158076 4.769154 4.814783 2.517704 5.164335 2.881004 2.468463 6.658958 5.468891 5.375462 3.873411 6.427211 6.751108 6.642999 3.481131 0.000000 6.534215 4.212694 8.275941 7.054840 4.547458 5.205109 2.097842 2.088321 4.449294 6.420966 4.906671 7.149624 5.099579 7.495849 8.503376 6.662411 3.265773 5.494735 3.821213 3.330581 1.093580 6.739135 4.740174 8.146888 4.996844 6.696453 8.202490 3.216403 9.060605 8.808798 8.996772 5.625978 6.952535 7.377516 6.541745 9.020074 0.000000 7.019836 7.405425 7.391281 9.039619 4.788693 2.832944 4.848000 3.287370 1.018119 8.243554 6.949735 7.915713 6.262635 7.549909 10.326571 9.453944 4.050170 4.175423 2.655363 2.070346 4.427069 8.921733 6.449548 8.845777 6.619409 6.708442 8.464006 6.645859 10.953601 10.965506 10.260636 8.654453 10.141991 10.090139 4.961794 8.206357 5.350914 0.000000 7.971215 7.558546 8.664732 9.581203 5.582086 4.133578 4.789718 2.544553 1.018057 8.858711 7.418615 8.824174 6.958866 8.577341 10.972861 9.730169 4.478116 5.365334 3.357893 2.063164 3.901665 9.483464 6.912447 9.823228 7.187734 7.656231 9.440220 6.663913 11.548021 11.565154 11.074285 8.801283 10.357156 10.343342 6.307865 9.514368 4.555701 1.772838 0.000000 0.5705201 0.1949113 0.1598445 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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11663 LenP2D= 37340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.40D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1020.58613694166 -1020.60630865466 -0.020171713003 -1020.85418742352 -0.247878768854 -1020.85911913214 -0.004931708624 -1020.89570425822 -0.036585126079 -1020.89935109885 -0.003646840627 -1020.89967344280 -0.000322343954 -1020.89970760294 -0.000034160139 -1020.89971078587 -0.000003182934 -1020.89965732323 0.000053462644 -1020.89965757981 -0.000000256578 -1020.89965759893 -0.000000019124 -1020.89965778793 -0.000000188998 -1020.89965779390 -0.000000005975 -1020.89965779420 -0.000000000294 -1020.89965779425 -0.000000000050 -1020.89965779424 0.000000000006 -1020.89965779 17 1.017947756781e+03 -5.941855940373e+03 2.124424711096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50535955e+00 9.38767104e-01 3.70291768e-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 36 37 38 39 8 8 8 7 7 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 1 1 -0.015058468 -0.015400005 -0.007584096 0.006712816 0.021687648 -0.013238500 -0.020089782 -0.027418581 0.010570558 0.003926830 -0.010410391 0.011423366 0.039517435 0.006267543 -0.011864718 -0.016709775 0.004842029 0.036405546 0.003513650 -0.000855479 -0.014225931 -0.013199595 -0.001369434 -0.001072974 0.017273775 -0.002372167 -0.025257071 0.003744838 0.003573922 0.000500794 0.003311830 -0.006808301 -0.002685002 0.019399715 -0.002282410 0.008319804 -0.020697205 -0.001626922 0.000072797 0.004228778 0.012459244 0.006347336 0.009601528 0.000368135 0.002870356 0.009100473 0.007503167 0.015854533 0.007070232 -0.003331102 -0.019189910 0.014293353 0.001593646 0.022163313 -0.007036020 0.000534407 0.007653427 -0.042351599 0.002129803 0.032504596 -0.005705466 -0.002577590 -0.017271149 -0.003581605 0.005208343 -0.013290994 -0.001139168 -0.007738930 0.009202058 0.003824048 -0.004848416 -0.005197154 -0.001119162 0.005830290 -0.005404881 -0.003094321 0.001989253 0.002909811 0.012333587 0.009818666 0.001361770 -0.013795652 0.012719447 0.003160280 0.003994695 0.002810722 0.003088222 0.004663530 0.002860590 -0.013643597 -0.005599454 -0.005890075 0.001312470 -0.006377860 0.001531250 -0.002601610 -0.002613378 0.005609806 -0.010558718 0.006985982 -0.003458920 0.001253768 0.003387926 0.000133076 0.002160241 0.005256580 -0.011693575 -0.011747593 -0.002882156 -0.001207201 -0.006187368 0.004300021 0.000772140 0.004644727 -0.005390953 -0.000953630 -0.002758505 0.042351599 0.011581819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1020.94629799905 -1020.94632310287 -0.000025103817 -1020.94632257837 0.000000524500 -1020.94632330643 -0.000000728068 -1020.94632337370 -0.000000067261 -1020.94632338460 -0.000000010903 -1020.94632338526 -0.000000000658 -1020.94632338523 0.000000000025 -1020.94632338525 -0.000000000015 -1020.94632339 9 1.016386660008e+03 -5.955782496011e+03 2.132633645301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V V V -18.789859 -18.766767 -18.747062 -14.072087 -14.033053 -14.021413 -14.008119 -14.005870 -14.003686 -10.005787 -10.004499 -9.983837 -9.973565 -9.972099 -9.970803 -9.964630 -9.951110 -9.948071 -9.944345 -9.921644 -9.906250 -0.984726 -0.956873 -0.931640 -0.922919 -0.911620 -0.871332 -0.848238 -0.828794 -0.801238 -0.719838 -0.709688 -0.697082 -0.645547 -0.633565 -0.616835 -0.603288 -0.584023 -0.575323 -0.543746 -0.528883 -0.514997 -0.500763 -0.483378 -0.473840 -0.471721 -0.461999 -0.436569 -0.432687 -0.427556 -0.415282 -0.408956 -0.407995 -0.406719 -0.399567 -0.392169 -0.387159 -0.373459 -0.364376 -0.352495 -0.346863 -0.338516 -0.333334 -0.329664 -0.321076 -0.303467 -0.290027 -0.285378 -0.268218 -0.259019 -0.248995 -0.240711 -0.236577 -0.223822 -0.217907 -0.213033 -0.206408 -0.174598 -0.070383 -0.046729 -0.014143 0.010758 0.040397 0.054289 0.057167 0.069084 0.084535 0.086741 0.089855 0.091022 0.097636 0.103421 0.107982 0.115982 0.125392 0.127254 0.128527 0.137070 0.142251 0.142672 0.151123 0.160034 0.161859 0.168445 0.177247 0.178696 0.186134 0.193373 0.194644 0.206807 0.212850 0.217234 0.223344 0.224969 0.233685 0.238363 0.243690 0.252379 0.257467 0.257928 0.261988 0.271289 0.278561 0.284664 0.290026 0.295787 0.303186 0.310896 0.316170 0.325570 0.332335 0.336411 0.342700 0.350450 0.356091 0.359459 0.366744 0.377417 0.382765 0.385619 0.394413 0.398859 0.403718 0.409450 0.422925 0.429448 0.442332 0.454556 0.458499 0.475153 0.482091 0.495035 0.501394 0.509138 0.519873 0.531196 0.544507 0.546354 0.554884 0.572822 0.589951 0.600198 0.618700 0.631867 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2.503416 1.882259 1.959051 1.775369 2.085815 2.143694 1.714662 1.877270 1.810364 1.524272 1.587275 1.755000 1.713100 1.614788 1.614923 1.576783 1.411990 1.509637 1.585497 1.515776 1.512296 1.524082 1.681840 1.270714 1.383644 1.577459 1.324251 1.314565 1.358754 1.540376 1.569957 1.234957 1.542331 1.478253 1.375695 1.316238 1.138665 1.477423 1.400758 1.358203 1.446602 1.932797 1.953103 2.028802 2.078348 1.746315 1.855535 2.072460 1.947076 2.211158 2.122667 2.133784 1.674603 1.688813 1.778966 1.881185 1.962236 2.001339 1.618507 1.627647 1.626561 1.545591 1.561540 1.403812 1.984625 1.622275 1.410267 1.411873 1.532338 1.466568 1.890867 1.816266 1.585422 1.634389 1.471598 2.008967 1.519245 1.244594 1.693113 1.532396 1.805588 1.610885 1.819002 1.632222 1.366159 1.592316 1.930015 1.989273 1.984733 1.657321 1.740332 1.417463 1.857172 1.426438 1.757800 1.816245 1.409474 1.679199 1.519793 1.564600 1.756450 1.756036 1.591472 1.752719 1.745160 1.763954 1.960221 1.438289 1.909079 2.441755 1.879306 2.319761 1.707689 2.105865 2.277786 2.553504 1.637668 2.015210 2.081190 2.300510 2.039921 2.229162 2.554528 2.298554 2.183796 2.011929 2.378738 1.912863 1.958609 2.182023 1.962728 2.962853 2.069918 2.236169 2.413374 2.917970 2.395749 2.430418 2.353270 2.410829 2.242647 2.238592 2.235878 2.167569 2.232320 2.284630 2.256751 2.342393 2.585317 2.664534 2.533244 2.641886 2.600834 2.727557 2.855819 2.732071 2.839497 2.613170 2.797420 2.745875 2.774314 2.537474 3.027651 2.923960 2.938873 2.719024 2.803725 2.832800 2.812240 2.710669 2.794412 2.787540 2.847354 2.685868 2.787501 2.885759 2.745288 2.843027 2.849138 2.697290 2.772354 2.898816 2.754696 2.915334 2.827490 2.989320 3.042983 2.877035 2.931166 2.901965 3.367006 3.431477 3.464916 3.854139 4.084799 3.797051 4.260354 3.761110 4.751020 5.017679 5.225372 57.406955 57.410892 57.401856 57.397827 57.406503 57.390980 57.401685 57.400531 57.398787 57.390576 57.380546 57.395773 80.071471 80.072619 80.071078 80.070147 80.070821 80.069688 105.850489 105.843832 105.843940 1.016386660008D+03 PT8188.900S Mon May 8 08:46:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N 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 H H -0.183393 -0.398767 -0.384847 -0.089259 -0.134582 -0.034675 -0.008277 -0.030872 -0.622499 -0.131127 -0.265719 -0.120635 -0.132835 -0.368358 -0.671110 -0.631618 0.140221 -0.262271 -0.114325 0.141212 -0.394040 0.263698 0.254312 0.238078 0.275100 0.222286 0.216406 0.357143 0.240425 0.204231 0.227856 0.259045 0.209587 0.213968 0.268194 0.332415 0.249016 0.339685 0.326331 0.00000 -14.02141 -14.00812 -14.00587 -14.00369 -10.00579 -10.00450 -9.98384 -9.97356 -9.97210 -9.97080 -9.96463 -9.95111 -9.94807 -9.94435 -9.92164 -9.90625 -0.98473 -0.95687 -0.93164 -0.92292 -0.91162 -0.87133 -0.84824 -0.82879 -0.80124 -0.71984 -0.70969 -0.69708 -0.64555 -0.63356 -0.61684 -0.60329 -0.58402 -0.57532 -0.54375 -0.52888 -0.51500 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85929 0.94828 0.91811 1.02050 1.11170 1.27344 0.23502 0.33546 0.40782 1.13232 0.85946 0.94061 0.92113 1.11171 1.14872 1.18731 0.31872 0.39553 0.42703 1.13237 0.85947 0.94798 0.90805 1.19207 0.95671 1.28350 0.42270 0.22271 0.50477 1.15941 0.83088 0.83047 0.77104 0.92120 0.90187 1.18162 0.09189 0.06438 0.37835 1.15923 0.83090 0.83281 0.70460 1.00755 1.00756 1.07080 0.15368 0.12613 0.28794 1.15984 0.83025 0.88812 0.78362 0.96587 0.96503 0.96670 0.07885 0.15416 0.29552 1.15967 0.83043 0.87249 0.76184 1.04352 0.93204 0.97584 0.21638 0.04707 0.30776 1.15971 0.83041 0.88354 0.72760 1.06217 0.97799 0.90114 0.21478 0.12145 0.18533 1.15906 0.83134 0.82158 0.74006 1.00299 1.03682 1.11556 0.23935 0.25209 0.40776 1.17437 0.81398 0.72854 0.60345 0.85787 0.83368 0.89891 0.04358 -0.01196 0.15538 1.17440 0.81398 0.73732 0.57738 0.88396 0.79974 0.87495 0.11307 0.08336 0.13865 1.17450 0.81390 0.74515 0.59154 0.76872 0.89084 0.86984 0.08696 0.16286 0.04598 1.17448 0.81394 0.74894 0.59172 0.77055 0.81659 0.93714 0.02679 0.06929 0.19094 1.17440 0.81420 0.74522 0.59956 0.96438 0.74150 0.88287 0.24925 0.06508 0.09725 1.17429 0.81429 0.73381 0.69567 0.80706 0.93125 0.93845 0.10394 0.20258 0.22990 1.17428 0.81430 0.73434 0.70229 0.96726 0.77971 0.93136 0.23036 0.08922 0.19919 1.17425 0.81407 0.76586 0.25630 0.86999 0.86512 0.86957 0.03277 -0.01725 0.15660 1.17445 0.81414 0.78332 0.45822 0.87429 0.88614 0.79284 0.09495 0.14090 0.16489 1.17420 0.81399 0.75169 0.38366 0.91297 0.85952 0.87301 0.03600 0.08115 0.21722 1.17442 0.81407 0.77890 0.25026 0.87311 0.87562 0.79786 0.10029 0.07076 0.09683 1.17446 0.81422 0.78199 0.46598 0.82450 0.92707 0.80500 0.19346 0.16088 0.19739 0.50898 0.23705 0.51253 0.25172 0.51879 0.23957 0.51146 0.21259 0.51674 0.25280 0.51313 0.25908 0.45248 0.16465 0.51257 0.25763 0.50835 0.29024 0.51723 0.26301 0.51246 0.21203 0.50908 0.29286 0.51340 0.27654 0.50367 0.19040 0.48965 0.17494 0.51538 0.23593 0.48584 0.16536 0.48628 0.17822 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 36 37 38 39 O O O N N 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 H H -0.242020 -0.442531 -0.430333 -0.131093 -0.181194 -0.087952 -0.147046 -0.064114 -0.606610 -0.097795 -0.196823 -0.150286 -0.140363 -0.333709 -0.631241 -0.622321 0.212718 -0.184135 -0.103405 0.167862 -0.344969 0.253969 0.235758 0.241635 0.275943 0.230459 0.227791 0.382871 0.229807 0.201409 0.219755 0.275511 0.198060 0.210057 0.305930 0.335410 0.248685 0.348802 0.335508 0.00000 7.14115335e-01 -1.86068558e-01 2.12174848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8151 -0.4729 0.5393 1.9517 -94.2164 -128.4425 -130.9094 -4.0195 -4.8575 4.7480 23.6397 -10.5864 -13.0533 -4.0195 -4.8575 4.7480 -89.9416 6.7414 -5.4192 5.9342 -31.9640 56.6920 -51.7244 11.7147 -2.7664 4.0715 -5339.3525 -1631.9491 -789.6044 126.0425 -191.3692 6.9073 230.7273 85.6271 294.4838 -1322.6032 -1134.6714 -463.5561 63.7659 93.7224 36.5027 0 -1020.9463234 5.713E-9 4.24E-5 17.5755209,-7.8707015,-9.7048194,-2.9884211,-3.611459,3.529988 C01 [X(C12H18N6O3)] 0.7141153 -0.1860686 0.2121748 @ 0.000008637 0.000065277 0.000028368 0.000069790 -0.000075969 -0.000008537 -0.000037471 -0.000013480 -0.000042313 0.000023329 0.000000529 -0.000094425 -0.000019500 -0.000174726 0.000037034 0.000024097 0.000006032 0.000023391 0.000014613 0.000028301 0.000021275 0.000010230 -0.000014002 0.000018912 0.000016072 -0.000013361 -0.000018104 0.000067622 0.000056861 0.000089289 -0.000024156 0.000082737 -0.000022280 -0.000058820 -0.000049159 -0.000121117 0.000063411 0.000000977 -0.000062570 0.000033335 0.000062295 0.000086564 -0.000090753 -0.000010286 0.000003740 -0.000016743 -0.000060783 0.000121006 -0.000066138 0.000072842 -0.000071058 -0.000016519 0.000086266 0.000000714 0.000038805 0.000000744 0.000021266 -0.000037337 0.000036612 0.000029726 -0.000024646 -0.000039448 -0.000048222 0.000009820 -0.000013871 -0.000024369 -0.000002533 -0.000042103 0.000025868 0.000002879 0.000008322 -0.000001116 0.000009272 0.000022821 0.000041193 -0.000009775 -0.000010401 -0.000004291 -0.000008295 -0.000011868 -0.000007108 -0.000064762 -0.000012231 0.000028884 0.000015562 0.000008848 -0.000004024 0.000012272 0.000004097 -0.000013954 0.000010859 0.000001412 0.000009217 -0.000011518 -0.000006750 -0.000049403 0.000026649 0.000020606 -0.000029294 0.000009528 0.000002852 -0.000006993 0.000002126 -0.000044984 -0.000009464 0.000009407 -0.000004713 0.000031621 0.000014548 0.000016582 0.000017939 -0.000000496 0.000004669 0.000002693 -0.000003402 0.000008453 -0.000000058 276.16679999999985 AuxInfo=1/0/N:15,16,14,21,18,12,19,10,11,20,17,13,9,8,7,6,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:39OOONNN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2s10;s1s10;s1s5s11;s3s12;s4;s4;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s2;s15;s15;s15;s16;s16;s16;s18;s3;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000039148 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H18N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.16679999999985 0 1 AuxInfo=1/0/N:15,16,14,21,18,12,19,10,11,20,17,13,9,8,7,6,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:39OOONNN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2s10;s1s10;s1s5s11;s3s12;s4;s4;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s2;s15;s15;s15;s16;s16;s16;s18;s3;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20900.inp" -scrdir="/scratch/" chk=000039148-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 000039148 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 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 2 2 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 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 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| 0.000333 0.000086 0.059525 0.018136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.742802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1785.8159177238 246 576 246 78 78 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 39 39 39 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 0 0 0 0 276.16679999999985 AuxInfo=1/0/N:15,16,14,21,18,12,19,10,11,20,17,13,9,8,7,6,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:39OOONNN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2s10;s1s10;s1s5s11;s3s12;s4;s4;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s2;s15;s15;s15;s16;s16;s16;s18;s3;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611393 0.000000 2.892243 5.734086 0.000000 3.738170 3.267332 4.397117 0.000000 2.413612 3.332312 4.038800 4.776586 0.000000 4.252464 5.468416 4.757849 6.703896 2.291969 0.000000 4.457662 2.835134 6.271815 5.503445 2.484534 3.652873 0.000000 6.451716 5.239621 7.742276 7.663009 4.091064 3.784502 2.454090 0.000000 7.041633 6.933490 7.691204 8.825463 4.683488 3.119111 4.236289 2.362104 0.000000 2.406095 2.508028 3.898774 1.479352 3.650952 5.755715 4.647871 6.929968 8.052679 0.000000 2.445123 1.448542 4.290303 2.547590 2.510922 4.673265 3.104904 5.399001 6.659036 1.547890 0.000000 1.495300 3.705420 2.497316 2.536250 3.397362 5.204119 5.161152 7.233933 7.917714 1.563273 2.407131 0.000000 1.450676 2.483445 3.892875 3.764288 1.483063 3.736489 3.042896 5.181234 6.103652 2.426184 1.562147 2.379326 0.000000 2.501345 4.571895 1.468872 2.952160 3.683593 4.951130 5.555754 7.290485 7.660591 2.612559 3.145836 1.542626 3.231464 0.000000 4.433470 4.554837 4.734536 1.482395 5.958039 7.858182 6.912104 9.105522 10.180348 2.448986 3.857647 3.043563 4.834649 3.464609 0.000000 4.838049 3.066032 5.776243 1.486022 5.429282 7.393252 5.484119 7.616140 9.089907 2.480692 2.991322 3.869402 4.479932 4.311154 2.435745 0.000000 3.734149 3.413201 5.273176 5.484451 1.392531 2.328586 1.371916 2.719192 3.693239 4.512595 3.079841 4.599302 2.523198 4.815182 6.819360 5.815081 0.000000 2.923416 4.705638 3.670333 5.660127 1.405081 1.350316 3.588535 4.524984 4.369899 4.611632 3.720532 3.925330 2.622105 3.823601 6.715618 6.498826 2.246918 0.000000 4.613369 4.812366 5.607987 6.603479 2.237006 1.408048 2.493348 2.415994 2.446737 5.694306 4.351999 5.525728 3.666899 5.452409 7.908971 7.020160 1.419156 2.177691 0.000000 5.977086 5.583914 6.954427 7.641495 3.567126 2.598423 2.871032 1.379084 1.366264 6.835833 5.391530 6.839425 4.906256 6.738738 9.021736 7.851870 2.414966 3.590293 1.426074 0.000000 5.776185 4.015124 7.396731 6.690002 3.619745 4.112446 1.369751 1.363872 3.603328 5.955634 4.408275 6.480118 4.387427 6.739657 8.136320 6.522724 2.269281 4.455053 2.728031 2.362127 0.000000 2.724365 2.609177 4.680894 2.169033 4.196169 6.418636 5.036745 7.436252 8.692963 1.120628 2.157775 2.186965 2.773005 3.538734 2.723130 2.853298 5.035445 5.239938 6.304945 7.429734 6.365137 0.000000 3.006937 2.119181 4.125906 2.675488 2.537196 4.339828 3.036024 5.032301 6.170146 2.179004 1.111418 2.801695 2.195012 2.963611 4.095610 3.065617 2.915326 3.562886 4.003947 4.970689 4.182594 3.071355 0.000000 2.064947 4.524004 2.781377 3.041538 4.326713 6.069177 6.152788 8.261197 8.896392 2.239182 3.370111 1.105802 3.230232 2.184359 3.022176 4.424004 5.587666 4.744261 6.493134 7.840090 7.493951 2.447023 3.875307 0.000000 2.088453 2.513781 4.847461 4.422637 2.109795 4.258823 3.082900 5.283749 6.386503 3.012115 2.196504 3.161807 1.106600 4.243763 5.420559 4.964113 2.829903 3.264273 4.034343 5.154055 4.393645 2.957498 3.042090 3.801274 0.000000 2.812748 4.247646 2.044599 3.109381 3.176357 4.284939 4.844758 6.405013 6.773667 2.832712 2.849465 2.198896 3.067915 1.100824 3.986063 4.223542 4.105919 3.336741 4.666940 5.867544 5.924471 3.890156 2.316758 3.108128 4.165205 0.000000 3.453621 5.079932 2.139433 2.711013 4.702319 5.965421 6.361625 8.118961 8.555466 2.914574 3.750322 2.178099 4.155589 1.107918 2.892652 4.087582 5.745856 4.895751 6.413064 7.637214 7.521830 3.824745 3.509215 2.527296 5.132246 1.784153 0.000000 3.985489 1.017023 6.093951 4.126844 3.047119 4.977321 1.901501 4.279186 6.096017 3.347873 1.976430 4.333958 2.630076 5.052921 5.483681 3.900618 2.740803 4.430393 4.121755 4.733789 3.019553 3.539918 2.344862 5.234029 2.583069 4.560598 5.671574 0.000000 5.441035 5.275284 5.406286 2.117857 6.795521 8.598893 7.601726 9.703271 10.792055 3.398120 4.660289 4.016170 5.772366 4.145132 1.103940 2.627775 7.566680 7.527067 8.617195 9.660880 8.748165 3.743367 4.716922 4.036325 6.405347 4.558042 3.364963 6.175079 0.000000 4.725315 4.673012 5.476360 2.177107 6.405661 8.453805 7.257204 9.572743 10.779824 2.768839 4.215688 3.500825 5.120138 4.276223 1.118804 2.780740 7.265485 7.263752 8.450653 9.564417 8.512765 2.568232 4.692364 3.277379 5.497606 4.858543 3.847721 5.668794 1.798279 0.000000 4.154315 5.125468 4.000820 2.143240 5.924720 7.678003 7.249007 9.378770 10.222629 2.720119 4.179412 2.693268 4.861572 2.943248 1.104306 3.404308 6.948542 6.480290 7.925159 9.133872 8.510733 3.072924 4.390668 2.424800 5.524285 3.705246 2.282695 6.002989 1.782462 1.798504 0.000000 4.815088 2.430391 5.922945 2.134516 4.905549 6.796861 4.592225 6.637407 8.217675 2.703697 2.589712 4.106345 4.151143 4.487871 3.396995 1.099179 5.062096 6.045474 6.263277 6.970696 5.534066 3.179466 2.500026 4.862982 4.619902 4.149486 4.465981 3.085552 3.647246 3.780594 4.251345 0.000000 5.189390 3.164970 6.493283 2.176218 5.940846 8.049506 5.861479 8.111627 9.733555 2.837848 3.430396 4.326607 4.823678 5.062328 2.734075 1.116447 6.319264 7.107632 7.620374 8.441182 6.916733 2.760132 3.796861 4.717993 5.081944 5.098657 4.884503 4.081176 3.003406 2.610243 3.779259 1.783594 0.000000 5.743331 4.093294 6.265587 2.115252 6.306132 8.127596 6.331692 8.310171 9.734418 3.414388 3.968963 4.634721 5.460939 4.809609 2.668455 1.104632 6.654707 7.286512 7.775308 8.550838 7.273729 3.856731 3.834794 5.134431 6.022027 4.700608 4.363235 4.850121 2.380518 3.142541 3.647333 1.796163 1.804521 0.000000 2.672651 5.256343 2.907628 5.683928 2.176074 2.178129 4.574616 5.609147 5.295635 4.641722 4.094001 3.618834 2.936679 3.414447 6.542967 6.725023 3.277654 1.087376 3.240358 4.632115 5.519190 5.260616 4.009415 4.263996 3.634022 3.184246 4.494646 5.159046 7.376619 7.100844 6.136534 6.437395 7.337136 7.482746 0.000000 3.089762 6.207804 0.991078 4.690485 4.684432 5.508765 6.972663 8.556511 8.526316 4.162025 4.799143 2.649110 4.331617 2.027354 4.753646 6.144040 5.998313 4.349858 6.393473 7.775763 8.158075 4.769153 4.814782 2.517704 5.164334 2.881004 2.468463 6.658958 5.468891 5.375461 3.873411 6.427211 6.751108 6.642999 3.481131 0.000000 6.534215 4.212695 8.275941 7.054840 4.547459 5.205109 2.097843 2.088322 4.449294 6.420967 4.906671 7.149625 5.099579 7.495849 8.503376 6.662412 3.265774 5.494736 3.821214 3.330582 1.093580 6.739136 4.740175 8.146888 4.996844 6.696454 8.202491 3.216403 9.060605 8.808799 8.996773 5.625979 6.952536 7.377517 6.541746 9.020074 0.000000 7.019837 7.405425 7.391282 9.039619 4.788694 2.832944 4.848001 3.287370 1.018120 8.243554 6.949735 7.915714 6.262635 7.549910 10.326571 9.453944 4.050170 4.175423 2.655364 2.070346 4.427070 8.921734 6.449549 8.845777 6.619410 6.708443 8.464007 6.645859 10.953601 10.965506 10.260637 8.654454 10.141992 10.090140 4.961795 8.206357 5.350915 0.000000 7.971215 7.558546 8.664732 9.581203 5.582086 4.133578 4.789718 2.544553 1.018057 8.858711 7.418615 8.824174 6.958866 8.577341 10.972861 9.730170 4.478116 5.365334 3.357893 2.063164 3.901666 9.483465 6.912448 9.823228 7.187734 7.656231 9.440221 6.663913 11.548021 11.565154 11.074286 8.801283 10.357156 10.343343 6.307865 9.514368 4.555702 1.772838 0.000000 C12H18N6O3 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 0 0 0 0 276.16679999999985 AuxInfo=1/0/N:15,16,14,21,18,12,19,10,11,20,17,13,9,8,7,6,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,10.3,11.3,14.2,15.2,16.2/rA:39OOONNN2N2N2NCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s2s10;s1s10;s1s5s11;s3s12;s4;s4;s5s7;s5s6;s6s17;s8s9s19;s7s8;s10;s11;s12;s13;s14;s14;s2;s15;s15;s15;s16;s16;s16;s18;s3;s21;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5705202 0.1949113 0.1598445 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= 13203 NPrTT= 67656 LenC2= 11663 LenP2D= 37340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.40D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 238 238 238 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1020.66418871075 -1020.66208968900 0.002099021745 -1020.88360095707 -0.221511268074 -1020.87799282765 0.005608129421 -1020.93800195582 -0.060009128166 -1020.94589316614 -0.007891210318 -1020.94621553325 -0.000322367112 -1020.94629667782 -0.000081144570 -1020.94630447272 -0.000007794902 -1020.94634183351 -0.000037360790 -1020.94634212226 -0.000000288749 -1020.94634217405 -0.000000051790 -1020.94634241619 -0.000000242142 -1020.94634242644 -0.000000010248 -1020.94634242735 -0.000000000911 -1020.94634242756 -0.000000000207 -1020.94634242757 -0.000000000017 -1020.94634243 17 1.016386552266e+03 -5.955782098797e+03 2.132633286380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063815. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.90D+02 1.38D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.64D+02 2.84D+00. 117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.61D-01 7.33D-02. 117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 4.25D-04 1.87D-03. 87 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 7.37D-08 2.36D-05. 12 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 5.92D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.33D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 569 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.591 2.803 186.485 19.420 -1.349 116.102 397.027 3.056 364.237 64.458 -10.299 207.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3752.100S Mon May 8 09:02:30 2017 -18.78986 -18.76677 -18.74708 -14.07210 -14.03306 -14.02142 -14.00811 -14.00587 -14.00370 -10.00579 -10.00450 -9.98384 -9.97358 -9.97210 -9.97080 -9.96463 -9.95111 -9.94807 -9.94434 -9.92164 -9.90625 -0.98473 -0.95688 -0.93164 -0.92293 -0.91163 -0.87134 -0.84824 -0.82880 -0.80124 -0.71984 -0.70969 -0.69709 -0.64555 -0.63357 -0.61684 -0.60329 -0.58403 -0.57532 -0.54375 -0.52888 -0.51500 -0.50077 -0.48338 -0.47384 -0.47172 -0.46200 -0.43657 -0.43269 -0.42756 -0.41529 -0.40896 -0.40800 -0.40672 -0.39957 -0.39217 -0.38716 -0.37346 -0.36438 -0.35250 -0.34686 -0.33852 -0.33334 -0.32967 -0.32108 -0.30347 -0.29003 -0.28538 -0.26822 -0.25902 -0.24900 -0.24071 -0.23658 -0.22383 -0.21791 -0.21304 -0.20641 -0.17461 -0.07038 -0.04673 -0.01414 0.01075 0.04040 0.05429 0.05717 0.06908 0.08453 0.08674 0.08985 0.09102 0.09764 0.10342 0.10798 0.11598 0.12539 0.12725 0.12852 0.13707 0.14226 0.14267 0.15112 0.16004 0.16186 0.16844 0.17725 0.17870 0.18613 0.19337 0.19465 0.20681 0.21285 0.21723 0.22336 0.22497 0.23369 0.23836 0.24371 0.25235 0.25746 0.25793 0.26198 0.27129 0.27857 0.28468 0.29004 0.29577 0.30315 0.31090 0.31618 0.32553 0.33232 0.33641 0.34272 0.35047 0.35610 0.35945 0.36677 0.37742 0.38277 0.38562 0.39444 0.39887 0.40372 0.40944 0.42293 0.42944 0.44234 0.45455 0.45850 0.47518 0.48210 0.49508 0.50139 0.50913 0.51990 0.53118 0.54453 0.54635 0.55486 0.57282 0.58993 0.60018 0.61874 0.63186 0.63896 0.64414 0.65049 0.66919 0.68048 0.69397 0.72324 0.74036 0.75378 0.77245 0.79401 0.80987 0.81539 0.82363 0.83820 0.84342 0.85113 0.86634 0.87252 0.90827 0.91624 0.92139 0.93048 0.94129 0.95994 0.97577 0.97646 0.99091 1.00172 1.01571 1.03204 1.04055 1.05280 1.06219 1.07451 1.08788 1.11203 1.11963 1.12957 1.14108 1.14816 1.16285 1.17719 1.18320 1.20197 1.24068 1.25125 1.25421 1.28161 1.29459 1.33335 1.37091 1.39495 1.44049 1.46744 1.48162 1.54841 1.61281 1.67800 1.77884 1.79880 22.34339 22.44951 22.45239 22.49695 22.52310 22.54551 22.56937 22.59256 22.60267 22.61443 22.65596 22.70535 31.44124 31.48191 31.51371 31.53750 31.54017 31.56331 41.48286 41.54883 41.57451 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 36 37 38 39 O O O N N 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 H H -0.242062 -0.442491 -0.430346 -0.131171 -0.181411 -0.087991 -0.147121 -0.064107 -0.606589 -0.097418 -0.197124 -0.150346 -0.140302 -0.333726 -0.631167 -0.622287 0.212906 -0.183954 -0.103309 0.167832 -0.345053 0.253879 0.235772 0.241641 0.275985 0.230440 0.227831 0.382915 0.229794 0.201370 0.219745 0.275530 0.198049 0.210047 0.305800 0.335415 0.248715 0.348799 0.335510 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 20 21 O O O N N N N N N C C C C C C C C C C C C -0.242062 -0.059577 -0.094931 -0.131171 -0.181411 -0.087991 -0.147121 -0.064107 0.077720 0.156461 0.038649 0.091295 0.135683 0.124544 0.019743 0.061340 0.212906 0.121846 -0.103309 0.167832 -0.096338 0.00000 7.12890173e-01 2.37106076e-01 -1.58130033e-01 2.38591038e+02 2.80257893e+00 1.86485452e+02 1.94202647e+01 -1.34865617e+00 1.16101849e+02 -5.5596 -2.4927 -0.0004 0.0003 0.0005 5.0159 26.2965 39.2888 51.5114 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1610 39.2616 51.4917 73.5186 86.3277 101.4523 133.3893 148.7588 161.3718 188.7908 199.0121 212.5774 234.6846 248.4704 257.3463 268.8005 279.7493 292.3186 306.3036 323.6157 344.1684 381.5736 397.9836 458.2374 504.4881 510.0287 515.7859 529.3044 553.2609 554.5649 567.7783 611.3473 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