Gaussian 09 GINC-KIMIK2124 CBGUSER 000083444 EM64L-G09RevD.01 15-Jun-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 224.24869999999987 0 1 AuxInfo=1/0/N:4,5,16,17,12,14,13,15,8,10,9,11,6,7,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35SiNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26901.inp" -scrdir="/scratch/" chk=000083444.chk nprocshared=8 mem=31GB #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 000083444 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 28 14 14 12 12 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 27.9769284 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 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 2 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 5 6 18 7 19 20 21 22 23 24 25 8 10 9 11 12 26 13 27 14 28 15 29 16 30 17 31 16 32 17 33 34 35 1.6874 1.6875 1.851 1.8508 1.4172 1.0189 1.4171 1.0189 1.0938 1.0947 1.0944 1.0946 1.0935 1.0947 1.3915 1.3917 1.3917 1.3916 1.3949 1.0869 1.3949 1.0867 1.3949 1.085 1.3949 1.0848 1.395 1.0861 1.3949 1.086 1.3948 1.0861 1.3948 1.0862 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 1 1 7 1 1 1 20 20 21 1 1 1 23 23 24 2 2 8 3 3 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 6 18 18 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 10 10 9 11 11 12 26 26 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 16 32 32 17 33 33 14 34 34 15 35 35 109.7548 108.804 108.8539 108.8451 108.8144 111.7522 136.2161 113.2899 110.4804 136.1994 113.3064 110.4892 112.0991 110.8775 111.0548 107.4202 107.6668 107.5156 111.0545 112.2856 110.809 107.6613 107.473 107.3409 119.766 119.7629 120.4711 119.7651 119.7736 120.4612 119.7644 121.0325 119.2031 119.7643 121.0277 119.208 119.7657 122.6604 117.5724 119.7712 122.6865 117.5386 120.0008 120.01 119.9893 120.0056 120.006 119.9884 119.9986 120.0288 119.9725 119.9992 120.0344 119.9662 119.9994 119.9962 120.0043 119.9984 120.0017 119.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 2 2 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 18 18 1 1 19 19 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 18 6 18 6 18 7 19 7 19 7 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 8 10 8 10 9 11 9 11 12 26 12 26 14 28 14 28 13 27 13 27 15 29 15 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 35 59.0015 -122.5146 -60.0009 118.483 177.9965 -3.5196 61.0232 -119.8924 -179.9997 -0.9154 -57.9961 121.0883 63.2513 -176.7031 -57.2319 -56.3191 63.7265 -176.8023 -176.5229 -56.4773 62.9939 -175.7347 -55.1305 64.8926 -56.1531 64.4511 -175.5257 64.0687 -175.3271 -55.304 177.4163 -2.5614 -1.0972 178.9251 177.6124 -2.3598 -1.4899 178.5379 -179.9882 0.0169 -0.0107 179.9944 179.9948 -0.4685 0.0173 179.554 -179.9872 0.0236 -0.0152 179.9956 179.998 -0.7163 0.026 179.3117 0.0009 -179.9943 179.9959 0.0007 -0.0048 -179.9844 179.9845 0.0049 -0.014 179.8869 -179.574 0.3269 -0.0167 179.8273 -179.3387 0.5053 0.0023 -179.9616 179.9975 0.0336 0.014 -179.9447 179.9936 0.0349 0.0043 179.9682 -179.8967 0.0672 -0.0032 179.9554 -179.8473 0.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50496 LenC2= 9258 LenP2D= 29480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.15D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00460 0.01417 0.01424 0.01485 0.01966 0.02027 0.02120 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02162 0.02165 0.02169 0.02178 0.02183 0.02183 0.02195 0.02202 0.02532 0.03099 0.03168 0.05903 0.05980 0.06129 0.06166 0.06341 0.06720 0.07812 0.13928 0.15078 0.15658 0.15948 0.15976 0.15981 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16020 0.16068 0.17233 0.20403 0.21986 0.22000 0.22002 0.22032 0.22042 0.22485 0.22836 0.23351 0.23480 0.25012 0.25380 0.33839 0.34275 0.34293 0.34323 0.34390 0.34439 0.34851 0.35180 0.35212 0.35260 0.35268 0.35272 0.35273 0.35285 0.35395 0.35424 0.35883 0.37439 0.42231 0.42265 0.42720 0.42736 0.42894 0.43483 0.44507 0.44838 0.46261 0.46465 0.46476 0.46482 0.46777 0.46841 0.46962 0.51437 RFO step: Lambda=-4.13239680D-07. 1 2 3 0.00175344 0.00000138 0.00000000 0.00000108 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.38668 3.38700 3.59368 3.59383 2.67405 1.93560 2.67390 1.93564 2.08706 2.08942 2.08740 2.08736 2.08715 2.08945 2.69306 2.69263 2.69309 2.69267 2.66469 2.07516 2.66466 2.07516 2.66488 2.06988 2.66490 2.06985 2.67366 2.07192 2.67366 2.07192 2.67333 2.07199 2.67330 2.07198 2.06919 2.06920 1.96688 1.94707 1.81128 1.81163 1.94717 1.98492 2.25917 2.03294 1.98546 2.25986 2.03252 1.98524 1.93969 1.95025 1.91902 1.89486 1.87594 1.88161 1.91933 1.93990 1.94974 1.87583 1.88177 1.89480 2.09526 2.12071 2.06722 2.09501 2.12102 2.06716 2.10645 2.08440 2.09232 2.10647 2.08437 2.09234 2.10061 2.08803 2.09365 2.10065 2.08801 2.09364 2.10586 2.08254 2.09477 2.10590 2.08257 2.09471 2.11182 2.07925 2.09202 2.11181 2.07924 2.09205 2.07431 2.10408 2.10477 2.07430 2.10409 2.10477 1.02138 -2.24208 -1.00858 2.01115 3.13056 -0.13291 1.01409 -2.24891 3.12338 -0.13963 -1.01549 2.00470 0.92994 3.04957 -1.14494 -1.19262 0.92701 3.01569 2.97131 -1.19225 0.89643 3.01871 -1.18940 0.92995 -1.14207 0.93300 3.05235 0.89981 2.97488 -1.18895 2.89190 -0.25257 -0.13052 3.00819 2.89783 -0.24638 -0.12503 3.01395 -3.13849 -0.00072 0.00589 -3.13952 3.13154 -0.05561 -0.01289 3.08314 -3.13824 -0.00032 0.00589 -3.13937 3.13157 -0.05516 -0.01260 3.08386 0.00620 -3.13982 -3.13155 0.00561 0.00591 -3.13982 -3.13200 0.00546 0.00798 3.13485 -3.08791 0.03896 0.00770 3.13484 -3.08861 0.03853 -0.01123 3.13904 3.13482 0.00191 -0.01093 3.13919 3.13483 0.00176 0.00417 3.13709 -3.12259 0.01032 0.00415 3.13722 -3.12288 0.01018 -0.00011 -0.00013 0.00004 0.00004 0.00006 0.00000 0.00008 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00007 0.00003 -0.00010 -0.00011 0.00002 0.00011 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00009 0.00000 0.00000 -0.00003 0.00007 -0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00005 0.00001 0.00003 -0.00006 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00007 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00007 0.00009 0.00005 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00005 0.00001 -0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00036 -0.00008 -0.00009 0.00003 -0.00001 0.00008 -0.00002 -0.00006 0.00015 -0.00015 -0.00015 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-0.00083 -0.00080 -0.00062 0.00035 -0.00062 -0.00017 0.00080 -0.00017 -0.00074 0.00023 -0.00075 0.00103 0.00075 -0.00157 -0.00185 -0.00041 -0.00080 -0.00308 -0.00346 -0.00032 -0.00044 -0.00005 -0.00017 0.00033 0.00064 0.00005 0.00036 -0.00037 -0.00057 0.00000 -0.00019 0.00034 0.00063 -0.00004 0.00025 -0.00007 0.00005 0.00005 0.00018 0.00002 0.00000 0.00022 0.00019 0.00006 0.00004 -0.00025 -0.00027 0.00006 0.00011 -0.00023 -0.00018 0.00018 0.00025 0.00006 0.00012 0.00000 0.00015 0.00002 0.00017 -0.00018 -0.00024 -0.00016 -0.00023 -0.00004 -0.00019 -0.00008 -0.00023 3.38627 3.38651 3.59388 3.59402 2.67421 1.93559 2.67413 1.93562 2.08709 2.08953 2.08728 2.08725 2.08716 2.08955 2.69305 2.69250 2.69307 2.69252 2.66463 2.07514 2.66460 2.07513 2.66496 2.06987 2.66497 2.06986 2.67372 2.07192 2.67371 2.07192 2.67323 2.07198 2.67322 2.07197 2.06919 2.06920 1.96762 1.94731 1.81043 1.81073 1.94732 1.98563 2.25934 2.03292 1.98556 2.25987 2.03269 1.98531 1.93949 1.94952 1.92010 1.89451 1.87634 1.88143 1.92027 1.93967 1.94919 1.87625 1.88156 1.89447 2.09536 2.12051 2.06731 2.09513 2.12077 2.06729 2.10640 2.08434 2.09244 2.10640 2.08432 2.09246 2.10059 2.08811 2.09359 2.10061 2.08806 2.09364 2.10584 2.08265 2.09469 2.10585 2.08269 2.09464 2.11175 2.07924 2.09210 2.11173 2.07923 2.09213 2.07438 2.10397 2.10480 2.07439 2.10397 2.10480 1.01981 -2.24099 -1.00966 2.01273 3.12903 -0.13177 1.01382 -2.24646 3.12323 -0.13706 -1.01527 2.00763 0.93065 3.04919 -1.14530 -1.19237 0.92616 3.01487 2.97158 -1.19307 0.89563 3.01810 -1.18904 0.92933 -1.14225 0.93380 3.05218 0.89907 2.97511 -1.18970 2.89293 -0.25182 -0.13209 3.00634 2.89742 -0.24718 -0.12810 3.01049 -3.13881 -0.00117 0.00584 -3.13969 3.13187 -0.05497 -0.01283 3.08351 -3.13862 -0.00089 0.00589 -3.13956 3.13191 -0.05453 -0.01264 3.08410 0.00613 -3.13977 -3.13150 0.00579 0.00593 -3.13982 -3.13178 0.00565 0.00803 3.13489 -3.08816 0.03869 0.00776 3.13494 -3.08884 0.03834 -0.01105 3.13928 3.13488 0.00203 -0.01093 3.13934 3.13485 0.00193 0.00400 3.13685 -3.12275 0.01010 0.00412 3.13703 -3.12296 0.00995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000029 0.005749 0.001753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.333018e-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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 5 6 18 7 19 20 21 22 23 24 25 8 10 9 11 12 26 13 27 14 28 15 29 16 30 17 31 16 32 17 33 34 35 1.7922 1.7923 1.9017 1.9018 1.415 1.0243 1.415 1.0243 1.1044 1.1057 1.1046 1.1046 1.1045 1.1057 1.4251 1.4249 1.4251 1.4249 1.4101 1.0981 1.4101 1.0981 1.4102 1.0953 1.4102 1.0953 1.4148 1.0964 1.4148 1.0964 1.4147 1.0964 1.4147 1.0964 1.095 1.095 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 4 1 1 6 1 1 7 1 1 1 20 20 21 1 1 1 23 23 24 2 2 8 3 3 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 6 18 18 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 10 10 9 11 11 12 26 26 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 16 32 32 17 33 33 14 34 34 15 35 35 112.6937 111.5591 103.7786 103.7986 111.5647 113.7277 129.441 116.479 113.7587 129.4806 116.4546 113.746 111.136 111.7409 109.9516 108.5672 107.4837 107.8085 109.9697 111.1479 111.712 107.4771 107.8176 108.5641 120.0493 121.5074 118.443 120.0351 121.5253 118.4394 120.6909 119.4275 119.8812 120.6918 119.4256 119.8823 120.3558 119.6355 119.9572 120.3586 119.6342 119.9567 120.657 119.321 120.0215 120.659 119.3225 120.0181 120.9985 119.1322 119.8639 120.9976 119.1316 119.8657 118.8491 120.5547 120.5943 118.8484 120.5554 120.5944 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 5 2 2 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 18 18 1 1 19 19 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 18 6 18 6 18 7 19 7 19 7 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 8 10 8 10 9 11 9 11 12 26 12 26 14 28 14 28 13 27 13 27 15 29 15 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 58.5207 -128.4619 -57.7872 115.2302 179.3677 -7.6149 58.1033 -128.8529 178.9562 -8.0 -58.183 114.8607 53.2818 174.7274 -65.6002 -68.3319 53.1137 172.7861 170.2438 -68.3107 51.3618 172.9596 -68.1474 53.2824 -65.436 53.4569 174.8867 51.5554 170.4484 -68.1219 165.6935 -14.4714 -7.4784 172.3567 166.0334 -14.1167 -7.1635 172.6864 -179.8224 -0.0413 0.3375 -179.8814 179.424 -3.1865 -0.7383 176.6512 -179.8081 -0.0182 0.3375 -179.8727 179.4256 -3.1603 -0.7222 176.6919 0.3555 -179.8984 -179.4246 0.3215 0.3386 -179.8983 -179.4503 0.3128 0.457 179.6134 -176.9241 2.2323 0.4412 179.6131 -176.9645 2.2073 -0.6436 179.8535 179.6121 0.1092 -0.6263 179.8623 179.6122 0.1008 0.2392 179.7418 -178.9111 0.5915 0.238 179.7493 -178.9278 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 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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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|34 H 1S|2S|35 H 1S|2S 0.74948 1.22064 0.89545 1.08539 0.80666 0.15740 1.97546 1.97597 1.97678 0.01087 0.01018 0.00965 0.42593 0.44122 0.44941 0.13233 0.11362 0.11018 1.15908 0.83115 0.79555 0.87894 1.09034 1.07692 0.98819 0.39856 0.40067 0.29173 1.15907 0.83116 0.79545 0.87924 1.08975 1.08109 0.98475 0.39843 0.40462 0.28774 1.17408 0.81438 0.70539 0.81550 0.92544 0.93183 0.94148 0.24047 0.24963 0.25612 1.17408 0.81438 0.70536 0.81601 0.92569 0.93202 0.94129 0.24110 0.24936 0.25617 1.17440 0.81407 0.77347 0.23981 0.82535 0.81056 0.94390 -0.00879 0.04115 -0.18532 1.17440 0.81407 0.77347 0.23958 0.82335 0.81079 0.94572 -0.00472 0.04251 -0.19045 1.17428 0.81411 0.74700 0.51997 0.86983 0.86945 0.92069 0.16220 0.19414 0.17376 1.17428 0.81411 0.74702 0.51987 0.86938 0.86812 0.92247 0.16462 0.19232 0.17325 1.17428 0.81409 0.75106 0.49348 0.87882 0.86780 0.91365 0.18085 0.16727 0.12553 1.17428 0.81409 0.75109 0.49379 0.87807 0.86730 0.91516 0.17982 0.17049 0.12177 1.17439 0.81413 0.75760 0.49953 0.85338 0.83994 0.92790 0.15795 0.12779 0.05618 1.17439 0.81413 0.75760 0.49955 0.85197 0.83901 0.93034 0.15582 0.13378 0.05219 1.17439 0.81408 0.75595 0.51605 0.84560 0.83924 0.93628 0.09576 0.12435 0.14155 1.17439 0.81408 0.75591 0.51632 0.84475 0.83741 0.93897 0.09796 0.12289 0.14094 1.17434 0.81419 0.75164 0.50606 0.86667 0.86212 0.90927 0.18268 0.20647 -0.00720 1.17434 0.81419 0.75164 0.50612 0.86610 0.86076 0.91120 0.18575 0.20665 -0.01068 0.50124 0.19048 0.50127 0.19021 0.50720 0.24186 0.50701 0.25117 0.50468 0.23740 0.50452 0.23644 0.50734 0.24274 0.50708 0.25121 0.52048 0.25764 0.52055 0.25746 0.52230 0.24147 0.52247 0.24120 0.52114 0.25200 0.52115 0.25196 0.52144 0.25280 0.52140 0.25285 0.52074 0.25092 0.52071 0.25097 0.0167 1.9846 -0.0107 1.9847 -113.3767 -105.6358 -95.3979 0.1420 4.3537 0.3209 -8.5732 -0.8324 9.4056 0.1420 4.3537 0.3209 0.5513 -49.4740 0.2657 0.2661 -61.3380 1.5411 -0.2591 -23.5312 -0.0326 8.2292 -4467.7780 -1964.4467 -766.6513 1.1441 85.4357 0.1518 2.1234 31.7403 1.5248 -963.0937 -791.0987 -460.9210 0.6526 4.5351 1.2149 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 0 224.24869999999987 AuxInfo=1/0/N:4,5,16,17,12,14,13,15,8,10,9,11,6,7,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35SiNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.792152 0.000000 1.792323 2.983744 0.000000 1.901693 3.054987 2.907705 0.000000 1.901775 2.907241 3.055296 3.184926 0.000000 2.904533 1.415049 3.671951 3.708531 4.304372 0.000000 2.905085 3.669559 1.414968 4.304789 3.712540 4.270821 0.000000 4.173785 2.460261 5.058692 4.913400 5.291681 1.425104 5.529829 0.000000 4.174627 5.055970 2.460029 5.292531 4.918816 5.528678 1.425121 6.791747 0.000000 3.318682 2.477922 3.509794 3.759951 5.057943 1.424881 4.127374 2.448571 5.139838 0.000000 3.319237 3.506600 2.478081 5.058022 3.764747 4.127233 1.424897 5.141379 2.448553 4.322177 0.000000 5.357338 3.752740 6.023426 5.884800 6.640248 2.463868 6.440163 1.410095 7.569521 2.823771 6.104319 0.000000 5.358327 6.019902 3.752549 6.641055 5.891724 6.438085 2.463878 7.568864 1.410078 6.101535 2.823727 8.287088 0.000000 4.722390 3.761608 4.803169 4.962067 6.454768 2.459646 5.293193 2.816581 6.141375 1.410192 5.438763 2.436090 6.983652 0.000000 4.723241 4.799282 3.761716 6.455032 4.968752 5.291662 2.459704 6.141737 2.816589 5.436949 1.410203 6.985198 2.436069 6.381891 0.000000 5.595281 4.273865 5.932916 5.916607 7.151289 2.858924 6.355690 2.454525 7.301105 2.458613 6.248484 1.414839 8.040758 1.414664 7.108210 0.000000 5.596317 5.928920 4.273829 7.151880 5.924167 6.353401 2.858974 7.300525 2.454533 6.245530 2.458600 8.041041 1.414838 7.106743 1.414652 7.969114 0.000000 2.428555 1.024276 3.755838 3.746956 2.862666 2.054116 4.285939 2.562362 5.707806 3.350997 3.849165 3.966251 6.556110 4.511410 5.029486 4.771869 6.285831 0.000000 2.428439 3.757788 1.024295 2.863451 3.744518 4.291141 2.053914 5.713130 2.561482 3.856380 3.351261 6.562792 3.965487 5.037647 4.511449 6.293648 4.771490 4.606790 0.000000 2.520088 3.246346 3.194612 1.104425 4.125860 3.459787 4.559925 4.644181 5.467905 3.174248 5.360032 5.393300 6.819101 4.194731 6.733066 5.215785 7.379350 4.085586 3.012792 0.000000 2.529158 4.007707 3.072315 1.105674 3.497018 4.720395 4.453823 5.980430 5.216977 4.632568 5.411826 6.933637 6.602639 5.812474 6.754560 6.872995 7.280718 4.683503 2.743616 1.794417 0.000000 2.504029 3.324645 3.875135 1.104606 3.334200 4.020176 5.227130 5.004339 6.299089 4.328866 5.816068 6.015737 7.616665 5.463352 7.222556 6.222628 8.030870 3.788254 3.937562 1.781275 1.785980 0.000000 2.504336 3.875026 3.323862 3.335946 1.104583 5.226813 4.023592 6.298276 5.009797 5.815956 4.332806 7.615746 6.022944 7.222123 5.469646 8.030076 6.230303 3.937500 3.783706 4.378383 3.292868 3.507842 0.000000 2.520355 3.192635 3.248162 4.126250 1.104470 4.559813 3.466048 5.467497 4.652325 5.361161 3.181266 6.819521 5.403278 6.734704 4.204100 7.380635 5.226383 3.007531 4.084971 4.974303 4.439765 4.376670 1.781218 0.000000 2.528856 3.072720 4.007876 3.495041 1.105692 4.452827 4.724289 5.215321 5.985568 5.410648 4.638012 6.600489 6.940694 6.752696 5.820136 7.278437 6.881240 2.746015 4.680915 4.436953 3.945468 3.288897 1.786080 1.794432 0.000000 4.455622 2.686660 5.560727 5.317513 5.198280 2.185084 5.994903 1.098128 7.333536 3.445011 5.437751 2.176501 8.061890 3.914696 6.397113 3.446799 7.666355 2.347828 6.310303 5.237440 6.392774 5.242512 6.257190 5.312318 4.936022 0.000000 4.456400 5.558560 2.686310 5.199378 5.322164 5.993856 2.185077 7.333313 1.098126 5.436283 3.444991 8.062081 2.176496 6.396440 3.914703 7.666411 3.446809 6.306130 2.346445 5.313677 4.937523 6.258169 5.247367 5.244686 6.396854 7.947681 0.000000 2.920773 2.718602 2.697202 3.277349 4.773589 2.184840 3.414335 3.443241 4.297372 1.095332 3.936800 3.918163 5.376816 2.175091 5.096788 3.447083 5.732315 3.716541 2.868038 2.692948 3.964099 4.075858 5.373424 5.111569 5.309118 4.353564 4.459878 0.000000 2.920682 2.694433 2.718884 4.773050 3.279589 3.415853 2.184830 4.300646 3.443230 3.938840 1.095319 5.381589 3.918130 5.100764 2.175085 5.737410 3.447069 2.860312 3.717274 5.110060 5.309466 5.372824 4.076960 2.696030 3.967575 4.462646 4.353548 3.791805 0.000000 6.309520 4.627378 7.059441 6.845297 7.448452 3.451242 7.429769 2.169029 8.574902 3.920140 6.978137 1.096412 9.225718 3.433702 7.775853 2.180859 8.878450 4.659013 7.634410 6.384617 7.916953 6.872369 8.460554 7.588602 7.301313 2.494110 9.111279 5.014416 6.196468 0.000000 6.310592 7.055905 4.627156 7.449456 6.852545 7.427317 3.451264 8.573750 2.169033 6.974780 3.920098 9.225015 1.096414 7.773453 3.433662 8.877301 2.180822 7.627874 4.658072 7.588419 7.303693 8.461698 6.880172 6.394968 7.924300 9.110715 2.494136 6.191247 5.014388 10.172867 0.000000 5.331385 4.641787 5.125881 5.392051 7.153997 3.446936 5.582847 3.912947 6.209619 2.167095 5.911266 3.432657 7.038143 1.096448 6.782275 2.179035 7.313624 5.473883 5.171133 4.509101 6.104513 6.000552 7.823530 7.452857 7.548583 5.011073 6.327001 2.491221 5.753916 4.344916 7.706521 0.000000 5.332117 5.121842 4.641937 7.154024 5.398562 5.581285 3.446977 6.210135 3.912954 5.909507 2.167097 7.040041 3.432651 6.782463 1.096445 7.315441 2.179041 5.162346 5.474088 7.450647 7.550381 7.823761 6.006620 4.517818 6.112567 6.327845 5.011078 5.750007 2.491200 7.709430 4.344888 7.279431 0.000000 6.662818 5.368826 6.916549 6.890024 8.243792 3.953891 7.293863 3.447718 8.144446 3.450886 7.196923 2.185367 8.823615 2.185632 7.967097 1.094967 8.757108 5.848723 7.214435 6.112676 7.817955 7.189593 9.112749 8.467693 8.366750 4.351645 8.475802 4.350738 6.736616 2.520049 9.600684 2.517954 8.148872 0.000000 6.663928 6.912296 5.368795 8.244412 6.898179 7.291104 3.953945 8.143428 3.447727 7.193342 3.450883 8.823391 2.185378 7.964894 2.185624 8.756470 1.094972 7.206192 5.848319 8.466113 8.369284 9.113641 7.198050 6.123831 7.827082 8.475452 4.351656 6.730905 4.350735 9.601428 2.520005 8.146201 2.517972 9.486736 0.000000 0.5586256 0.2717908 0.2230127 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= 205 206 206 207 207 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50496 LenC2= 9216 LenP2D= 29315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.34D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -941.830438027674 -941.990808714462 -0.160370686788 -942.261055132355 -0.270246417893 -942.255845610599 0.005209521757 -942.269839011939 -0.013993401340 -942.270369289035 -0.000530277096 -942.270384552180 -0.000015263145 -942.270387412321 -0.000002860141 -942.270308662244 0.000078750076 -942.270308853785 -0.000000191541 -942.270308890156 -0.000000036371 -942.270308998135 -0.000000107979 -942.270309002627 -0.000000004492 -942.270309002726 -0.000000000099 -942.270309002747 -0.000000000020 -942.270309002731 0.000000000016 -942.270309003 16 9.391379568334e+02 -4.737522278461e+03 1.590626148507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.57748840e-03 7.80800527e-01 -4.22803686e-03 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 14 7 7 6 6 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 -0.000811650 0.030575209 -0.000121131 0.038079240 -0.025475661 0.043587386 -0.037094252 -0.026491884 -0.043392509 -0.002926169 0.007146082 -0.013781204 0.002793500 0.007754923 0.013634003 -0.028786656 0.028073947 0.001644148 0.028641537 0.027843948 -0.001973744 0.010598442 -0.006224323 0.013820409 -0.010150810 -0.006550111 -0.013622907 0.001321468 -0.006540674 -0.021824743 -0.001624067 -0.006119068 0.021912303 0.004009096 -0.002021051 0.006649438 -0.003864601 -0.002260809 -0.006736796 -0.000528246 -0.000987554 -0.006297238 0.000353401 -0.000825063 0.006371361 0.011884235 -0.012632782 -0.005003421 -0.012086510 -0.012464393 0.005248114 0.002220643 -0.000354082 0.007772603 -0.002203830 -0.000446117 -0.007729598 0.004474579 -0.003439042 -0.004833333 -0.003643485 0.006249758 -0.004725635 0.004065763 0.002146439 0.003663966 -0.004035258 0.001930144 -0.003638884 -0.004306419 -0.003510554 0.004978909 0.003556539 0.006463826 0.004594241 -0.001843141 0.003463668 0.006218745 0.001968712 0.003299900 -0.006403359 -0.006677160 0.004588598 -0.000641858 0.006650555 0.004679213 0.000623912 0.003976155 -0.002470881 0.004791474 -0.003877588 -0.002648865 -0.004815232 -0.000105977 -0.001820039 -0.006411375 -0.000021795 -0.001583007 0.006410024 0.004369713 -0.004722126 -0.001715104 -0.004375962 -0.004627570 0.001747036 0.043587386 0.012408455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -942.296905424388 -942.297475375242 -0.000569950854 -942.297475204242 0.000000171000 -942.297443887982 0.000031316260 -942.297442801626 0.000001086357 -942.297444405974 -0.000001604349 -942.297444439019 -0.000000033045 -942.297444447621 -0.000000008602 -942.297444448393 -0.000000000772 -942.297444448488 -0.000000000095 -942.297444448500 -0.000000000013 -942.297444449 11 9.377566396158e+02 -4.697888097661e+03 1.571572625798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.485691 -13.993367 -13.993354 -9.940742 -9.940723 -9.896770 -9.896726 -9.895603 -9.895565 -9.893308 -9.893264 -9.889562 -9.889525 -9.887984 -9.887928 -9.882923 -9.882916 -5.103266 -3.514842 -3.513953 -3.512484 -0.827508 -0.817569 -0.748868 -0.746394 -0.664814 -0.664017 -0.658079 -0.646297 -0.635584 -0.624899 -0.545796 -0.542055 -0.534174 -0.528583 -0.474983 -0.467559 -0.462714 -0.428300 -0.425498 -0.413823 -0.389016 -0.380289 -0.375647 -0.375105 -0.372665 -0.363231 -0.362723 -0.357747 -0.355864 -0.346531 -0.332704 -0.325828 -0.321631 -0.305722 -0.302701 -0.292846 -0.289159 -0.286768 -0.263516 -0.253776 -0.215050 -0.214265 -0.172347 -0.169808 -0.027941 -0.025996 -0.016094 -0.014146 0.042242 0.054620 0.057006 0.065366 0.083902 0.104014 0.112373 0.113221 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1.352189 1.440411 1.478939 1.553534 1.569500 4.997232 5.051729 5.055804 5.635705 22.296584 22.297119 22.555620 22.560651 22.566787 22.570535 22.590583 22.613732 22.645998 22.648649 22.685335 22.691275 22.784342 22.786503 31.538016 31.588175 142.975276 92.156220 22.046400 22.046897 15.957964 15.957968 15.956340 15.956342 15.956044 15.956046 15.955159 15.955161 15.954758 15.954866 15.956368 15.956367 15.955013 15.955656 13.061422 12.096272 12.097331 12.098101 1.798267 1.825143 1.558501 1.581679 1.578220 1.596115 1.522816 1.679695 1.533291 1.343966 1.399480 1.429856 1.559500 1.551322 1.481455 1.140469 1.233112 1.350283 1.341360 1.411690 1.283027 1.220258 1.317892 1.147860 1.062396 1.182892 1.151278 1.017070 1.071008 1.386587 1.072546 1.100033 1.404444 1.409923 1.411433 1.292387 1.366378 1.374128 1.245390 1.312909 1.124212 1.132070 1.424249 1.465039 1.345249 1.364537 1.470243 1.476957 1.586084 1.380042 1.200001 1.301526 1.271930 1.648751 1.160975 1.434359 1.677682 1.619665 1.119231 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3.115895 4.000487 9.681597 10.050812 9.708764 21.890152 57.409996 57.410913 57.408725 57.407694 57.406279 57.404859 57.399128 57.391677 57.391222 57.391449 57.397277 57.395995 57.381452 57.380880 80.069091 80.069908 369.911492 9.377566396158D+02 PT2600.300S 2017-06-15T06:46:47.000+02:00 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 Si N N C C 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 1.453369 -0.911123 -0.911308 -1.054314 -1.055470 0.571409 0.571266 -0.445428 -0.445451 -0.366830 -0.365862 -0.208786 -0.208780 -0.243256 -0.243631 -0.266243 -0.266065 0.308282 0.308515 0.250937 0.241821 0.257924 0.259046 0.249923 0.241710 0.221881 0.221997 0.236233 0.236323 0.226861 0.226891 0.225757 0.225750 0.228332 0.228321 0.00000 -9.89677 -9.89673 -9.89560 -9.89557 -9.89331 -9.89326 -9.88956 -9.88953 -9.88798 -9.88793 -9.88292 -9.88292 -5.10327 -3.51484 -3.51395 -3.51248 -0.82751 -0.81757 -0.74887 -0.74639 -0.66481 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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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|34 H 1S|2S|35 H 1S|2S 0.74950 1.22063 0.89588 1.08525 0.80891 0.21506 1.97310 1.97299 1.97573 0.01186 0.01153 0.01012 0.40631 0.41398 0.44461 0.13673 0.12743 0.09079 1.15916 0.83118 0.79535 0.88365 1.07156 1.06125 0.97568 0.42356 0.39387 0.29622 1.15916 0.83118 0.79537 0.88362 1.07183 1.06192 0.97467 0.42387 0.39531 0.29428 1.17414 0.81442 0.70264 0.83538 0.91931 0.92058 0.92385 0.24388 0.25240 0.25853 1.17414 0.81442 0.70264 0.83530 0.91926 0.92073 0.92367 0.24375 0.25266 0.25846 1.17445 0.81412 0.76999 0.29533 0.83196 0.80319 0.91616 -0.04886 0.05047 -0.12447 1.17445 0.81412 0.77001 0.29519 0.83175 0.80288 0.91668 -0.04749 0.05126 -0.12660 1.17434 0.81414 0.74659 0.53498 0.86379 0.86107 0.90283 0.14125 0.20502 0.18187 1.17434 0.81414 0.74658 0.53498 0.86357 0.86041 0.90375 0.14189 0.20457 0.18169 1.17433 0.81413 0.74970 0.52182 0.89130 0.85123 0.88987 0.16670 0.16301 0.13857 1.17433 0.81413 0.74969 0.52168 0.89081 0.85127 0.89033 0.16716 0.16527 0.13583 1.17443 0.81416 0.75735 0.51222 0.86559 0.82807 0.90558 0.15582 0.12530 0.05789 1.17443 0.81416 0.75734 0.51221 0.86503 0.82757 0.90664 0.15638 0.12782 0.05483 1.17443 0.81412 0.75536 0.53026 0.85597 0.82937 0.91423 0.06381 0.14496 0.14967 1.17443 0.81412 0.75536 0.53021 0.85543 0.82844 0.91570 0.06479 0.14404 0.14957 1.17438 0.81422 0.75075 0.52370 0.87264 0.85205 0.88968 0.15844 0.20988 0.02291 1.17438 0.81422 0.75074 0.52369 0.87217 0.85150 0.89073 0.15886 0.21061 0.02180 0.49627 0.20109 0.49628 0.20122 0.50218 0.23212 0.50233 0.26217 0.50176 0.25012 0.50176 0.25010 0.50217 0.23247 0.50232 0.26207 0.51604 0.27127 0.51605 0.27136 0.51585 0.23321 0.51587 0.23357 0.51667 0.26396 0.51667 0.26398 0.51677 0.26444 0.51677 0.26448 0.51617 0.25951 0.51617 0.25953 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 Si N N C C 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 1.449582 -0.891471 -0.891200 -1.045113 -1.045016 0.517658 0.517751 -0.425878 -0.425916 -0.360675 -0.360504 -0.196416 -0.196419 -0.232176 -0.232079 -0.268662 -0.268714 0.302640 0.302502 0.265706 0.235497 0.248126 0.248140 0.265356 0.235610 0.212691 0.212598 0.250945 0.250567 0.219369 0.219353 0.218787 0.218743 0.224319 0.224299 0.00000 6.73478475e-04 9.99765371e-01 -7.23538831e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0017 2.5411 -0.0184 2.5412 -113.1858 -105.0081 -96.8126 0.0272 5.5714 0.0592 -8.1837 -0.0059 8.1896 0.0272 5.5714 0.0592 0.5617 -43.8359 0.1884 0.1624 -59.9752 0.2710 -0.1361 -18.7105 -0.0871 13.5842 -4530.3526 -1978.2048 -781.0539 -1.1851 49.6374 -1.7212 3.9819 -27.6714 4.0246 -1002.4362 -821.9050 -456.3258 1.3498 -35.8470 -0.1067 0 -942.2974444 4.744E-9 4.714E-5 -6.0843544,-0.0044123,6.0887667,0.0202421,4.1421904,0.0439903 C01 [X(C14H18N2Si1)] 0.0006735 0.9997654 -0.0072354 @ -0.000031954 -0.000182665 0.000007597 -0.000066600 0.000193641 -0.000042789 0.000112911 0.000229486 0.000022990 0.000068076 0.000011812 0.000042089 -0.000064068 -0.000023561 -0.000015359 0.000077086 -0.000064514 -0.000010727 -0.000136731 -0.000046175 0.000030641 0.000006570 -0.000018756 -0.000007679 -0.000007585 -0.000007487 0.000013487 -0.000032156 0.000006634 0.000038705 0.000042343 -0.000003468 -0.000039878 -0.000009556 0.000023649 0.000016257 0.000012082 0.000014906 -0.000020444 0.000030886 -0.000027165 -0.000006561 -0.000024532 -0.000027988 0.000000616 -0.000029471 0.000017367 -0.000031523 0.000024242 0.000026741 0.000029653 -0.000035435 -0.000036745 0.000011569 0.000073373 -0.000089686 -0.000025117 -0.000023992 -0.000029366 -0.000026066 -0.000016192 -0.000006999 -0.000019251 -0.000018663 0.000020734 -0.000051491 0.000017943 0.000023204 0.000045110 0.000028518 -0.000029232 0.000024078 0.000006107 -0.000000964 0.000020129 -0.000003770 0.000005583 -0.000007867 0.000000067 0.000009696 0.000007792 0.000003103 0.000012338 -0.000002231 0.000001097 0.000014781 0.000000469 0.000005962 -0.000006883 -0.000008669 -0.000007565 -0.000004537 0.000007332 -0.000004214 0.000004434 -0.000001697 0.000003439 0.000004407 0.000001088 -0.000000657 -0.000007235 0.000008338 -0.000000667 -0.000005988 -0.000010590 224.24869999999987 AuxInfo=1/0/N:4,5,16,17,12,14,13,15,8,10,9,11,6,7,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35SiNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000083444 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18N2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.24869999999987 0 1 AuxInfo=1/0/N:4,5,16,17,12,14,13,15,8,10,9,11,6,7,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35SiNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26618.inp" -scrdir="/scratch/" chk=000083444-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 000083444 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 28 14 14 12 12 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 27.9769284 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 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 2 2 0 0 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 (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| 0.000169 0.000044 0.038169 0.013210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.735366e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.2614159757 214 492 214 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.24869999999987 AuxInfo=1/0/N:4,5,16,17,12,14,13,15,8,10,9,11,6,7,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35SiNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.792153 0.000000 1.792322 2.983744 0.000000 1.901693 3.054987 2.907705 0.000000 1.901775 2.907242 3.055296 3.184926 0.000000 2.904533 1.415049 3.671952 3.708531 4.304372 0.000000 2.905084 3.669559 1.414967 4.304788 3.712539 4.270821 0.000000 4.173785 2.460261 5.058692 4.913400 5.291682 1.425104 5.529829 0.000000 4.174626 5.055970 2.460029 5.292531 4.918816 5.528678 1.425121 6.791747 0.000000 3.318682 2.477923 3.509795 3.759951 5.057944 1.424881 4.127374 2.448570 5.139838 0.000000 3.319237 3.506600 2.478081 5.058022 3.764747 4.127233 1.424897 5.141378 2.448552 4.322177 0.000000 5.357339 3.752740 6.023426 5.884800 6.640248 2.463869 6.440163 1.410095 7.569521 2.823771 6.104319 0.000000 5.358327 6.019903 3.752549 6.641055 5.891724 6.438085 2.463879 7.568864 1.410079 6.101536 2.823727 8.287088 0.000000 4.722390 3.761608 4.803169 4.962067 6.454768 2.459646 5.293193 2.816581 6.141374 1.410192 5.438762 2.436090 6.983652 0.000000 4.723241 4.799282 3.761716 6.455033 4.968752 5.291662 2.459704 6.141737 2.816589 5.436949 1.410204 6.985197 2.436068 6.381891 0.000000 5.595280 4.273864 5.932916 5.916606 7.151288 2.858923 6.355690 2.454525 7.301105 2.458612 6.248483 1.414840 8.040758 1.414664 7.108210 0.000000 5.596317 5.928920 4.273829 7.151880 5.924167 6.353401 2.858974 7.300525 2.454533 6.245530 2.458600 8.041041 1.414839 7.106743 1.414651 7.969114 0.000000 2.428555 1.024276 3.755838 3.746956 2.862666 2.054115 4.285939 2.562362 5.707806 3.350997 3.849165 3.966251 6.556110 4.511410 5.029487 4.771869 6.285831 0.000000 2.428438 3.757788 1.024294 2.863451 3.744517 4.291141 2.053914 5.713130 2.561481 3.856380 3.351260 6.562793 3.965486 5.037647 4.511449 6.293648 4.771489 4.606790 0.000000 2.520088 3.246346 3.194613 1.104425 4.125860 3.459786 4.559925 4.644181 5.467904 3.174248 5.360032 5.393300 6.819101 4.194731 6.733066 5.215785 7.379350 4.085586 3.012793 0.000000 2.529158 4.007708 3.072315 1.105675 3.497018 4.720396 4.453823 5.980430 5.216977 4.632569 5.411826 6.933637 6.602639 5.812474 6.754560 6.872994 7.280718 4.683503 2.743617 1.794417 0.000000 2.504030 3.324645 3.875135 1.104606 3.334200 4.020176 5.227130 5.004339 6.299089 4.328866 5.816068 6.015738 7.616666 5.463352 7.222556 6.222628 8.030870 3.788254 3.937563 1.781276 1.785981 0.000000 2.504337 3.875026 3.323862 3.335947 1.104583 5.226813 4.023592 6.298276 5.009797 5.815957 4.332806 7.615746 6.022945 7.222123 5.469647 8.030075 6.230304 3.937499 3.783706 4.378383 3.292869 3.507842 0.000000 2.520355 3.192634 3.248162 4.126250 1.104470 4.559813 3.466047 5.467497 4.652324 5.361161 3.181265 6.819521 5.403278 6.734704 4.204100 7.380634 5.226382 3.007531 4.084970 4.974303 4.439765 4.376669 1.781218 0.000000 2.528856 3.072719 4.007876 3.495042 1.105692 4.452827 4.724288 5.215321 5.985567 5.410648 4.638012 6.600489 6.940693 6.752696 5.820136 7.278437 6.881239 2.746015 4.680914 4.436953 3.945468 3.288897 1.786079 1.794431 0.000000 4.455622 2.686659 5.560727 5.317513 5.198280 2.185084 5.994902 1.098128 7.333535 3.445011 5.437751 2.176501 8.061890 3.914695 6.397113 3.446799 7.666355 2.347828 6.310303 5.237440 6.392773 5.242511 6.257189 5.312318 4.936021 0.000000 4.456399 5.558560 2.686310 5.199378 5.322163 5.993856 2.185077 7.333313 1.098126 5.436283 3.444991 8.062081 2.176496 6.396439 3.914703 7.666410 3.446810 6.306130 2.346445 5.313677 4.937524 6.258169 5.247367 5.244685 6.396854 7.947680 0.000000 2.920772 2.718602 2.697202 3.277349 4.773589 2.184839 3.414335 3.443241 4.297372 1.095332 3.936800 3.918163 5.376816 2.175091 5.096788 3.447083 5.732315 3.716540 2.868038 2.692947 3.964099 4.075858 5.373424 5.111568 5.309118 4.353563 4.459878 0.000000 2.920682 2.694433 2.718883 4.773050 3.279589 3.415853 2.184830 4.300646 3.443229 3.938840 1.095319 5.381589 3.918130 5.100763 2.175086 5.737410 3.447069 2.860312 3.717273 5.110060 5.309466 5.372824 4.076960 2.696030 3.967575 4.462646 4.353547 3.791804 0.000000 6.309520 4.627378 7.059441 6.845297 7.448453 3.451242 7.429768 2.169030 8.574901 3.920139 6.978137 1.096411 9.225718 3.433702 7.775854 2.180859 8.878450 4.659013 7.634410 6.384617 7.916953 6.872369 8.460554 7.588602 7.301313 2.494110 9.111278 5.014416 6.196468 0.000000 6.310592 7.055906 4.627156 7.449456 6.852545 7.427318 3.451265 8.573750 2.169033 6.974780 3.920098 9.225015 1.096414 7.773453 3.433662 8.877301 2.180823 7.627874 4.658071 7.588419 7.303694 8.461698 6.880173 6.394968 7.924300 9.110714 2.494136 6.191248 5.014387 10.172867 0.000000 5.331384 4.641787 5.125880 5.392051 7.153997 3.446936 5.582846 3.912947 6.209618 2.167095 5.911266 3.432658 7.038143 1.096448 6.782274 2.179035 7.313624 5.473882 5.171133 4.509101 6.104513 6.000552 7.823530 7.452857 7.548582 5.011073 6.327000 2.491221 5.753915 4.344916 7.706521 0.000000 5.332116 5.121842 4.641937 7.154024 5.398561 5.581286 3.446977 6.210135 3.912953 5.909507 2.167097 7.040041 3.432651 6.782463 1.096445 7.315442 2.179040 5.162346 5.474087 7.450647 7.550381 7.823761 6.006619 4.517817 6.112566 6.327845 5.011078 5.750007 2.491200 7.709431 4.344888 7.279431 0.000000 6.662818 5.368826 6.916550 6.890025 8.243792 3.953891 7.293863 3.447718 8.144446 3.450886 7.196923 2.185368 8.823616 2.185632 7.967097 1.094968 8.757108 5.848724 7.214436 6.112676 7.817956 7.189594 9.112749 8.467693 8.366751 4.351645 8.475802 4.350738 6.736616 2.520048 9.600684 2.517955 8.148872 0.000000 6.663927 6.912296 5.368794 8.244412 6.898179 7.291104 3.953945 8.143428 3.447727 7.193343 3.450883 8.823391 2.185378 7.964893 2.185624 8.756470 1.094971 7.206193 5.848319 8.466113 8.369284 9.113641 7.198050 6.123830 7.827081 8.475452 4.351655 6.730906 4.350734 9.601428 2.520005 8.146201 2.517972 9.486736 0.000000 C14H18N2Si 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 0 224.24869999999987 AuxInfo=1/0/N:4,5,16,17,12,14,13,15,8,10,9,11,6,7,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:35SiNNCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5586256 0.2717908 0.2230127 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50496 LenC2= 9216 LenP2D= 29315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.34D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -941.886798097493 -942.025210928473 -0.138412830979 -942.271166311844 -0.245955383371 -942.269364754821 0.001801557023 -942.296965226784 -0.027600471964 -942.297268765382 -0.000303538598 -942.297283863676 -0.000015098293 -942.297291117421 -0.000007253745 -942.297456324345 -0.000165206925 -942.297456464356 -0.000000140011 -942.297456621264 -0.000000156908 -942.297456683052 -0.000000061788 -942.297456697382 -0.000000014330 -942.297456697834 -0.000000000452 -942.297456697866 -0.000000000032 -942.297456697873 -0.000000000007 -942.297456698 16 9.377565465856e+02 -4.697888030005e+03 1.571572610746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605916. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 3.34D+02 8.66D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 6.89D+01 1.70D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 3.52D-01 7.14D-02. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 5.51D-05 8.42D-04. 66 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 2.19D-08 1.56D-05. 4 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 1.83D-12 1.14D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 4.97D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 493 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.426 -0.041 176.750 8.275 -0.015 170.660 338.871 -0.086 301.892 30.697 -0.039 353.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2534.600S 2017-06-15T06:57:26.000+02:00 -65.48569 -13.99337 -13.99336 -9.94074 -9.94072 -9.89677 -9.89673 -9.89561 -9.89557 -9.89331 -9.89326 -9.88957 -9.88953 -9.88799 -9.88793 -9.88292 -9.88291 -5.10327 -3.51484 -3.51395 -3.51248 -0.82751 -0.81757 -0.74887 -0.74640 -0.66481 -0.66402 -0.65808 -0.64630 -0.63558 -0.62490 -0.54580 -0.54206 -0.53417 -0.52858 -0.47499 -0.46756 -0.46272 -0.42830 -0.42550 -0.41382 -0.38901 -0.38029 -0.37565 -0.37510 -0.37266 -0.36323 -0.36272 -0.35775 -0.35586 -0.34653 -0.33270 -0.32583 -0.32163 -0.30572 -0.30270 -0.29284 -0.28916 -0.28677 -0.26352 -0.25378 -0.21505 -0.21427 -0.17235 -0.16981 -0.02794 -0.02599 -0.01609 -0.01415 0.04224 0.05462 0.05701 0.06536 0.08390 0.10401 0.11237 0.11322 0.11626 0.12139 0.13240 0.13494 0.14156 0.14191 0.14591 0.14762 0.15001 0.15052 0.16417 0.16735 0.17469 0.18190 0.18678 0.20898 0.21175 0.22416 0.22842 0.22930 0.23360 0.24338 0.24414 0.26116 0.26119 0.27038 0.28013 0.29185 0.29796 0.30449 0.30573 0.31138 0.31714 0.32469 0.34272 0.34604 0.34872 0.35013 0.35912 0.36708 0.37696 0.37889 0.38038 0.39163 0.39435 0.40043 0.40473 0.40689 0.41723 0.41746 0.42576 0.43723 0.44298 0.45279 0.45521 0.45953 0.46480 0.48248 0.48521 0.49456 0.49654 0.51400 0.54248 0.54659 0.57915 0.57999 0.59702 0.61207 0.61379 0.62820 0.63831 0.64011 0.66014 0.66681 0.68560 0.69460 0.70998 0.71754 0.72424 0.73915 0.82514 0.85648 0.87329 0.88308 0.90938 0.91963 0.92237 0.92915 0.93039 0.94147 0.96721 0.97120 1.00475 1.01871 1.02480 1.04884 1.06081 1.06950 1.08676 1.09723 1.11880 1.13563 1.15110 1.15857 1.17341 1.17977 1.19560 1.19834 1.28488 1.29483 1.33239 1.35219 1.44042 1.47894 1.55354 1.56950 4.99725 5.05173 5.05580 5.63571 22.29658 22.29712 22.55562 22.56065 22.56678 22.57053 22.59059 22.61373 22.64600 22.64865 22.68533 22.69127 22.78434 22.78650 31.53801 31.58817 142.97528 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 Si N N C C 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 1.449542 -0.891508 -0.891229 -1.045134 -1.045018 0.517729 0.517827 -0.425838 -0.425887 -0.360746 -0.360571 -0.196429 -0.196432 -0.232153 -0.232060 -0.268658 -0.268713 0.302656 0.302511 0.265704 0.235503 0.248130 0.248138 0.265351 0.235612 0.212672 0.212581 0.250957 0.250578 0.219375 0.219356 0.218786 0.218742 0.224325 0.224303 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 Si N N C C C C C C C C C C C C C C 1.449542 -0.588852 -0.588718 -0.295797 -0.295916 0.517729 0.517827 -0.213166 -0.213306 -0.109789 -0.109994 0.022945 0.022924 -0.013367 -0.013318 -0.044334 -0.044409 0.00000 -1.76071769e-03 9.99761607e-01 2.76620428e-04 2.11426124e+02 -4.12075663e-02 1.76749935e+02 8.27510464e+00 -1.49945522e-02 1.70659684e+02 -6.1640 -0.0017 -0.0016 -0.0015 5.7066 11.3807 21.7190 38.4153 38.9601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6986 38.3176 38.9206 68.9876 87.2042 110.4552 143.7242 155.1771 164.4025 184.1550 189.1375 216.0385 227.0775 265.7605 288.7600 369.2164 378.0265 406.7063 407.6123 484.2461 496.1093 542.0932 546.6081 561.1934 565.6400 608.8246 613.7707 642.4774 693.1108 694.6312 707.7419 713.6157 734.1102 761.8342 763.3964 822.0344 822.8986 824.9450 838.6900 862.4178 863.0094 886.8007 890.6260 911.2047 925.3837 957.7257 957.8125 976.4084 976.8583 983.2701 983.8884 1026.3684 1026.4032 1083.3064 1083.6978 1168.3069 1168.3687 1187.1348 1187.7708 1256.5545 1261.4308 1301.9419 1304.3045 1308.6834 1312.8433 1356.7305 1358.4021 1407.4769 1408.1363 1445.4367 1445.8229 1456.0449 1457.8032 1468.3431 1470.8009 1485.5657 1490.7216 1592.2066 1592.2373 1616.5402 1621.3505 2988.3078 2988.8033 3089.7019 3091.3089 3097.1713 3097.3815 3106.9010 3106.9429 3122.6979 3122.9270 3135.0302 3135.0448 3146.3080 3146.6749 3164.4085 3164.5529 3513.8342 3515.0542 5.5712 3.7178 3.6733 3.4602 3.5275 3.8462 1.3339 1.0867 2.0681 2.7761 2.8900 3.6761 3.7214 4.2890 3.4379 4.7222 4.9595 2.8903 2.9096 1.6660 1.6117 1.6477 1.8944 4.5040 5.8067 5.8701 6.3775 4.4705 1.7678 1.8249 3.0368 4.1780 2.4041 1.8649 1.7604 1.3205 1.3277 1.2800 1.7900 2.3279 3.3370 1.5643 1.5536 1.6600 2.7216 1.3840 1.3828 1.4354 1.4624 4.0956 3.8478 2.0989 2.0982 1.5651 1.5664 1.0489 1.0490 1.1079 1.1060 1.6392 1.6090 2.1810 1.2756 1.9481 1.2078 1.7768 1.7743 3.1007 3.1900 1.0572 1.0645 1.0686 1.0521 2.0501 1.9486 2.5259 2.6051 5.5571 5.5503 6.3130 6.1665 1.0351 1.0350 1.0983 1.0978 1.0979 1.0980 1.0873 1.0873 1.0856 1.0856 1.0922 1.0922 1.0946 1.0946 1.1011 1.1010 1.0744 1.0741 0.0015 0.0032 0.0033 0.0097 0.0158 0.0276 0.0162 0.0154 0.0329 0.0555 0.0609 0.1011 0.1131 0.1785 0.1689 0.3793 0.4176 0.2817 0.2848 0.2302 0.2337 0.2853 0.3335 0.8357 1.0946 1.2820 1.4155 1.0872 0.5004 0.5188 0.8962 1.2536 0.7633 0.6377 0.6044 0.5257 0.5297 0.5132 0.7418 1.0201 1.4643 0.7248 0.7261 0.8121 1.3732 0.7479 0.7474 0.8063 0.8222 2.3330 2.1946 1.3027 1.3024 1.0821 1.0838 0.8436 0.8437 0.9199 0.9193 1.5250 1.5085 2.1781 1.2786 1.9657 1.2265 1.9270 1.9290 3.6190 3.7267 1.3014 1.3110 1.3348 1.3174 2.6043 2.4836 3.2844 3.4109 8.3003 8.2906 9.7199 9.5509 5.4460 5.4472 6.1774 6.1809 6.2049 6.2064 6.1840 6.1841 6.2370 6.2382 6.3248 6.3246 6.3844 6.3854 6.4959 6.4964 7.8158 7.8193 0.0675 0.2041 0.0402 0.8999 0.0720 0.5065 1.1645 0.1955 0.8281 0.1425 2.4206 1.8338 2.9507 0.5326 7.2018 11.7261 26.7341 0.2209 0.3798 46.7468 63.9077 23.4760 11.0979 0.7395 1.4459 2.2914 4.6507 26.6427 31.6668 41.9954 21.8024 3.3531 4.9511 66.6524 90.2813 0.8627 12.5432 1.7199 78.5031 3.9744 8.1211 31.5488 12.4872 206.1964 351.5941 0.0969 0.2532 4.1926 0.1751 4.5593 3.9143 21.8323 12.5525 28.7132 1.0478 0.2125 1.2359 10.1041 5.0871 28.5908 2.1963 149.9923 112.8126 113.2133 60.2229 84.1599 43.0808 33.5108 27.0597 2.4032 2.7934 2.8435 5.3204 37.7060 16.0525 210.5164 130.2243 12.2358 7.4956 191.6375 129.3160 8.4544 10.9240 1.2301 32.8779 12.7490 7.7843 14.0524 17.3555 2.6121 1.5046 13.7223 36.1776 57.0861 5.9858 26.7034 17.5644 2.3623 17.9759 14 7 7 6 6 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 0.00 0.10 0.00 0.00 0.09 0.01 0.00 0.09 -0.01 0.02 0.10 0.01 -0.02 0.10 -0.01 0.07 0.02 0.00 -0.07 0.02 0.00 0.08 -0.02 0.00 -0.08 -0.02 0.00 0.12 -0.01 -0.02 -0.12 -0.01 0.02 0.15 -0.09 -0.02 -0.15 -0.10 0.02 0.20 -0.09 -0.04 -0.20 -0.09 0.04 0.21 -0.13 -0.04 -0.21 -0.13 0.04 -0.04 0.12 0.02 0.04 0.12 -0.02 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