Gaussian 09 GINC-KIMIK2024 CBGUSER 000030739 EM64L-G09RevD.01 1-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 197.65219999999994 1 1 AuxInfo=1/0/N:11,12,9,10,8,5,6,13,7,4,1,3,2/E:(1,2)(3,4)(6,7)/CRV:12.4/rA:38ClSiN4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s2;s3;s3;s5;s6;s1s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14037.inp" -scrdir="/scratch/" chk=000030739.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 000030739 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 35 28 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 2 3 3 3 3 4 4 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 4 5 6 8 4 7 9 10 14 15 11 16 17 12 18 19 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.7805 1.8738 1.8982 1.8682 1.8794 1.5492 1.5236 1.5256 1.5392 1.0977 1.0949 1.523 1.0961 1.0959 1.5231 1.0944 1.0962 1.517 1.0891 1.0978 1.0915 1.095 1.0917 1.0947 1.0908 1.0932 1.0942 1.0951 1.0924 1.0952 1.0949 1.0947 1.0951 1.0954 1.0945 1.0886 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 4 4 4 7 7 9 2 2 2 3 3 14 2 2 2 11 11 16 2 2 2 12 12 18 3 3 3 13 13 20 2 2 2 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 1 1 7 7 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 5 6 8 6 8 8 7 9 10 9 10 10 3 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 37 38 37 38 38 106.8333 114.219 111.188 107.4883 107.1088 109.6552 112.9599 112.0867 106.8979 109.7179 107.5861 107.2934 121.1357 107.212 109.4882 104.9955 107.5657 105.3139 115.609 107.9592 108.2447 108.8567 109.0059 106.8192 115.6106 109.4648 108.5618 108.7817 108.345 105.6077 110.0795 108.6954 107.1365 113.6026 110.4571 106.6137 112.0037 109.4286 112.2337 107.0277 109.677 106.1716 108.248 108.9661 108.7835 109.2139 110.1624 111.4017 108.9044 107.798 110.1015 109.8364 111.3177 108.8155 109.9121 111.635 111.7029 107.6627 107.6519 108.1066 109.9831 111.5155 111.8324 107.666 107.7321 107.9414 111.5677 105.3594 104.6151 114.4567 112.2204 107.9323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 7 7 7 9 9 9 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 3 14 15 3 14 15 3 14 15 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 22 23 24 22 23 24 22 23 24 2 14 15 2 14 15 2 14 15 13 20 21 13 20 21 13 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 1 37 38 173.7882 -65.9735 47.7873 -67.503 52.7352 166.496 57.2419 177.4802 -68.759 -179.2295 -57.0801 58.2051 57.7672 179.9167 -64.7982 -60.0058 62.1437 177.4288 -54.4439 68.7929 -176.3916 63.8926 -172.8706 -58.0551 -179.9995 -56.7627 58.0528 48.3984 166.917 -75.4868 -67.9789 50.5397 168.1359 175.6733 -65.8081 51.7881 -60.3237 178.3635 66.55 64.2418 -57.0711 -168.8845 -178.4644 60.2228 -51.5907 -54.5947 70.4172 -174.7353 179.5576 -55.4306 59.4169 63.1433 -171.8449 -56.9974 169.2394 -72.0931 49.5375 -64.4162 54.2513 175.8819 52.1825 170.85 -67.5194 171.4801 -69.3991 49.1684 49.8818 169.0025 -72.4299 -68.1114 51.0093 169.5769 -179.9881 -60.5925 60.5863 58.3422 177.7377 -61.0834 -57.8275 61.568 -177.2531 179.7981 -60.8318 60.1415 56.2023 175.5724 -63.4543 -58.1385 61.2317 -177.7951 178.9 59.384 -64.0634 56.7486 -62.7674 173.7852 -62.9882 177.4959 54.0485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 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 38 38 38 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= 9316 NPrTT= 43711 LenC2= 8709 LenP2D= 27449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.84D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00224 0.00309 0.00366 0.00430 0.00463 0.00475 0.00551 0.00724 0.00979 0.01168 0.03152 0.03550 0.03672 0.03708 0.04007 0.04525 0.04681 0.04898 0.04964 0.05014 0.05082 0.05300 0.05380 0.05420 0.05498 0.05545 0.05585 0.05593 0.05751 0.05792 0.05836 0.05844 0.06105 0.06155 0.06204 0.06714 0.08547 0.08587 0.08873 0.09930 0.11843 0.12385 0.12423 0.12971 0.13248 0.13639 0.14750 0.15229 0.15719 0.15920 0.15986 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16015 0.16019 0.16105 0.16200 0.16345 0.16648 0.16737 0.19215 0.19859 0.20906 0.21288 0.21694 0.21833 0.22283 0.25296 0.26235 0.27262 0.28906 0.29966 0.30154 0.30589 0.31106 0.31907 0.33716 0.33937 0.33972 0.34063 0.34127 0.34175 0.34211 0.34216 0.34230 0.34233 0.34250 0.34265 0.34281 0.34295 0.34302 0.34365 0.34443 0.34462 0.34527 0.34618 0.34658 0.34836 0.34973 0.35182 0.35766 0.39609 RFO step: Lambda=-1.82362472D-07. 1 2 3 0.00175433 0.00000120 0.00000000 0.00000091 0.00000030 0.00000030 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 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 3.53951 3.73494 3.62960 3.63111 3.61677 2.92358 2.92725 2.88722 2.89354 2.09286 2.08823 2.93394 2.09510 2.09492 2.93008 2.09360 2.09587 2.89948 2.07890 2.08630 2.08898 2.09090 2.08914 2.08116 2.07740 2.07941 2.08184 2.07988 2.07742 2.08653 2.08878 2.08910 2.08672 2.08856 2.09409 2.07663 2.07618 1.75292 1.91990 1.97146 1.94119 1.93282 1.93841 1.95080 1.91931 1.90889 1.87440 1.92024 1.88901 2.14575 1.85629 1.88686 1.84083 1.85779 1.85878 1.97289 1.89570 1.91451 1.91230 1.91139 1.85316 2.00420 1.93167 1.85523 1.92671 1.90475 1.83168 2.00843 1.86032 1.86065 1.91612 1.91725 1.89730 1.97083 1.88759 1.98251 1.86178 1.89846 1.85518 1.90441 1.90657 1.90108 1.91646 1.92198 1.91317 1.90956 1.89582 1.91084 1.91732 1.92368 1.90636 1.93118 1.95101 1.95281 1.87232 1.87086 1.88178 1.93620 1.94642 1.96406 1.87134 1.86659 1.87457 1.84686 1.84615 1.84637 1.98567 1.98876 1.93595 2.89899 -1.26483 0.72559 -1.33682 0.78254 2.77296 0.83992 2.95929 -1.33348 2.97460 -1.18240 0.83603 0.94305 3.06923 -1.19552 -1.22131 0.90487 2.92330 -0.92425 1.27146 -3.03207 1.00211 -3.08537 -1.10571 -3.11989 -0.92418 1.05547 0.84256 2.89859 -1.32979 -1.10804 0.94799 3.00280 3.00919 -1.21797 0.83684 -1.17222 2.98444 1.01415 0.90798 -1.21855 3.09434 2.98013 0.85360 -1.11670 -1.11706 1.01156 3.03582 3.05956 -1.09500 0.92925 1.00726 3.13588 -1.12305 2.99146 -1.19647 0.89278 -1.16539 0.92987 3.01912 0.90714 3.00240 -1.19154 3.01961 -1.17066 0.90973 0.87052 2.96344 -1.23935 -1.17270 0.92022 3.00061 3.11743 -1.08014 1.03247 1.00061 3.08622 -1.08435 -1.02544 1.06017 -3.11040 -3.08686 -1.00214 1.10583 0.99806 3.08277 -1.09243 -1.00645 1.07826 -3.09695 3.09676 1.07753 -1.16529 0.99855 -1.02069 3.01968 -1.08693 -3.10617 0.93420 0.00008 -0.00003 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00004 -0.00002 0.00003 0.00000 0.00002 0.00003 0.00002 0.00005 0.00003 -0.00002 -0.00005 0.00002 0.00003 0.00002 0.00001 0.00004 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00011 0.00000 0.00003 -0.00009 -0.00012 -0.00005 -0.00007 0.00003 -0.00009 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00032 0.00043 0.00006 -0.00011 0.00012 -0.00018 -0.00018 0.00003 0.00004 0.00000 0.00012 -0.00001 -0.00002 0.00002 -0.00026 0.00017 0.00010 0.00000 0.00006 0.00006 -0.00006 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0.00000 -0.00005 0.00004 -0.00003 -0.00004 0.00006 0.00001 0.00006 0.00002 -0.00010 0.00011 0.00011 -0.00006 -0.00005 -0.00001 -0.00011 -0.00010 0.00007 0.00018 0.00005 -0.00010 -0.00007 -0.00157 -0.00140 -0.00132 -0.00137 -0.00119 -0.00111 -0.00162 -0.00144 -0.00137 -0.00196 -0.00199 -0.00223 -0.00205 -0.00208 -0.00232 -0.00183 -0.00186 -0.00210 -0.00039 -0.00075 -0.00073 -0.00036 -0.00072 -0.00070 -0.00039 -0.00075 -0.00073 0.00202 0.00202 0.00190 0.00203 0.00202 0.00191 0.00196 0.00195 0.00183 -0.00012 -0.00024 -0.00032 0.00007 -0.00004 -0.00012 0.00024 0.00012 0.00004 -0.00094 -0.00086 -0.00083 -0.00128 -0.00120 -0.00117 -0.00114 -0.00106 -0.00104 -0.00105 -0.00123 -0.00109 -0.00101 -0.00120 -0.00105 -0.00127 -0.00146 -0.00131 -0.00060 -0.00064 -0.00068 -0.00028 -0.00032 -0.00036 -0.00022 -0.00026 -0.00030 -0.00015 -0.00007 -0.00016 0.00001 0.00009 0.00000 0.00000 0.00009 0.00000 -0.00027 -0.00018 -0.00029 0.00011 0.00020 0.00009 0.00005 0.00014 0.00003 0.00049 0.00045 0.00059 0.00050 0.00045 0.00060 0.00038 0.00033 0.00047 0.00033 -0.00007 0.00009 -0.00004 -0.00001 -0.00006 -0.00007 0.00012 -0.00014 0.00003 -0.00002 0.00004 0.00005 0.00003 0.00000 0.00006 0.00000 -0.00009 0.00002 0.00006 0.00001 0.00005 0.00006 0.00004 0.00002 -0.00002 0.00002 0.00004 0.00002 0.00000 0.00002 0.00004 0.00001 0.00002 0.00008 0.00003 0.00003 -0.00042 0.00048 0.00021 0.00010 0.00015 -0.00048 -0.00035 0.00035 0.00010 0.00007 -0.00011 -0.00005 0.00004 0.00001 -0.00031 0.00027 -0.00007 0.00009 0.00034 -0.00020 -0.00015 -0.00011 0.00007 0.00002 0.00009 -0.00015 -0.00010 -0.00009 0.00027 -0.00003 -0.00008 -0.00011 0.00008 0.00012 -0.00005 0.00004 0.00017 -0.00008 -0.00002 -0.00004 0.00006 -0.00011 -0.00001 0.00003 -0.00007 -0.00016 0.00007 0.00013 0.00009 -0.00003 0.00000 -0.00005 0.00004 -0.00004 0.00000 0.00007 -0.00005 0.00004 0.00002 -0.00009 0.00016 0.00009 -0.00005 -0.00003 -0.00004 -0.00014 -0.00010 -0.00002 0.00012 0.00007 -0.00006 0.00000 -0.00094 -0.00052 -0.00056 -0.00085 -0.00044 -0.00047 -0.00097 -0.00055 -0.00059 -0.00114 -0.00120 -0.00136 -0.00150 -0.00156 -0.00173 -0.00106 -0.00111 -0.00128 -0.00070 -0.00087 -0.00103 -0.00089 -0.00105 -0.00122 -0.00097 -0.00114 -0.00130 0.00199 0.00199 0.00179 0.00229 0.00229 0.00209 0.00240 0.00240 0.00220 -0.00062 -0.00091 -0.00111 -0.00052 -0.00081 -0.00101 -0.00032 -0.00061 -0.00081 -0.00084 -0.00082 -0.00079 -0.00110 -0.00108 -0.00105 -0.00102 -0.00101 -0.00097 -0.00109 -0.00127 -0.00113 -0.00126 -0.00144 -0.00131 -0.00138 -0.00156 -0.00142 -0.00103 -0.00106 -0.00114 -0.00059 -0.00062 -0.00069 -0.00059 -0.00062 -0.00069 -0.00007 0.00003 -0.00007 0.00003 0.00014 0.00004 0.00003 0.00013 0.00003 -0.00012 0.00000 -0.00015 0.00008 0.00020 0.00005 0.00001 0.00013 -0.00002 0.00072 0.00077 0.00076 0.00083 0.00088 0.00087 0.00073 0.00078 0.00078 3.53984 3.73488 3.62969 3.63107 3.61676 2.92352 2.92718 2.88734 2.89340 2.09289 2.08822 2.93398 2.09515 2.09496 2.93007 2.09366 2.09586 2.89939 2.07892 2.08635 2.08899 2.09095 2.08920 2.08119 2.07743 2.07939 2.08185 2.07992 2.07744 2.08653 2.08880 2.08914 2.08673 2.08858 2.09417 2.07666 2.07620 1.75250 1.92038 1.97167 1.94129 1.93297 1.93793 1.95046 1.91966 1.90898 1.87448 1.92013 1.88896 2.14578 1.85630 1.88655 1.84110 1.85772 1.85887 1.97323 1.89550 1.91436 1.91219 1.91146 1.85318 2.00429 1.93152 1.85513 1.92663 1.90502 1.83164 2.00835 1.86021 1.86073 1.91624 1.91721 1.89734 1.97100 1.88751 1.98248 1.86173 1.89852 1.85508 1.90440 1.90659 1.90101 1.91630 1.92206 1.91330 1.90965 1.89579 1.91084 1.91727 1.92372 1.90632 1.93118 1.95108 1.95277 1.87236 1.87088 1.88169 1.93636 1.94650 1.96401 1.87131 1.86655 1.87443 1.84676 1.84613 1.84649 1.98574 1.98870 1.93595 2.89805 -1.26535 0.72503 -1.33768 0.78211 2.77249 0.83895 2.95874 -1.33407 2.97346 -1.18360 0.83467 0.94155 3.06767 -1.19725 -1.22237 0.90375 2.92202 -0.92495 1.27059 -3.03310 1.00123 -3.08642 -1.10693 -3.12086 -0.92532 1.05417 0.84455 2.90057 -1.32800 -1.10575 0.95028 3.00489 3.01159 -1.21557 0.83904 -1.17284 2.98353 1.01304 0.90746 -1.21936 3.09333 2.97981 0.85299 -1.11750 -1.11789 1.01074 3.03503 3.05846 -1.09609 0.92820 1.00623 3.13487 -1.12402 2.99037 -1.19774 0.89165 -1.16665 0.92842 3.01781 0.90577 3.00084 -1.19296 3.01857 -1.17172 0.90860 0.86993 2.96282 -1.24005 -1.17329 0.91960 2.99992 3.11736 -1.08011 1.03241 1.00064 3.08636 -1.08431 -1.02542 1.06030 -3.11037 -3.08698 -1.00214 1.10568 0.99814 3.08298 -1.09239 -1.00644 1.07839 -3.09697 3.09748 1.07829 -1.16453 0.99938 -1.01981 3.02056 -1.08620 -3.10538 0.93498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000018 0.006474 0.001754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.213629e-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 1 2 2 2 2 3 3 3 3 4 4 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 4 5 6 8 4 7 9 10 14 15 11 16 17 12 18 19 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.873 1.9764 1.9207 1.9215 1.9139 1.5471 1.549 1.5279 1.5312 1.1075 1.105 1.5526 1.1087 1.1086 1.5505 1.1079 1.1091 1.5343 1.1001 1.104 1.1054 1.1065 1.1055 1.1013 1.0993 1.1004 1.1017 1.1006 1.0993 1.1041 1.1053 1.1055 1.1042 1.1052 1.1081 1.0989 1.0987 -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 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 4 4 4 5 5 6 4 4 4 7 7 9 2 2 2 3 3 14 2 2 2 11 11 16 2 2 2 12 12 18 3 3 3 13 13 20 2 2 2 22 22 23 3 3 3 25 25 26 3 3 3 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 1 1 7 7 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 5 6 8 6 8 8 7 9 10 9 10 10 3 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 37 38 37 38 38 100.4346 110.0023 112.9561 111.2223 110.7425 111.0627 111.7728 109.9686 109.3711 107.3954 110.0214 108.2323 122.9422 106.3578 108.1094 105.4717 106.4436 106.5001 113.0383 108.6156 109.6933 109.5668 109.5145 106.1783 114.8322 110.6763 106.2969 110.3926 109.1343 104.9473 115.0748 106.5888 106.6076 109.7855 109.8506 108.7073 112.9203 108.1509 113.5892 106.672 108.7739 106.2941 109.1146 109.2382 108.9238 109.8049 110.1215 109.6163 109.4097 108.6226 109.483 109.8545 110.2188 109.2266 110.6482 111.7848 111.888 107.2761 107.1924 107.8178 110.936 111.5214 112.5323 107.2201 106.9475 107.4048 105.8172 105.7768 105.7893 113.7707 113.9477 110.922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 7 7 7 9 9 9 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 3 14 15 3 14 15 3 14 15 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 22 23 24 22 23 24 22 23 24 2 14 15 2 14 15 2 14 15 13 20 21 13 20 21 13 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 1 37 166.0999 -72.4692 41.5732 -76.5944 44.8365 158.879 48.1239 169.5548 -76.4028 170.4322 -67.7466 47.9011 54.0328 175.8539 -68.4983 -69.9761 51.8451 167.4928 -52.9554 72.8491 -173.7249 57.4168 -176.7787 -63.3527 -178.7563 -52.9518 60.4742 48.275 166.0769 -76.1911 -63.4861 54.3158 172.0478 172.4138 -69.7843 47.9477 -67.163 170.996 58.1064 52.0234 -69.8176 177.2929 170.7486 48.9076 -63.982 -64.0027 57.958 173.9395 175.3001 -62.7392 53.2423 57.7117 179.6724 -64.3461 171.398 -68.5528 51.1525 -66.7718 53.2774 172.9828 51.9754 172.0247 -68.27 173.0106 -67.0736 52.1239 49.877 169.7928 -71.0097 -67.191 52.7248 171.9223 178.6157 -61.8873 59.1563 57.3306 176.8276 -62.1287 -58.7536 60.7434 -178.213 -176.864 -57.4186 63.3596 57.1846 176.63 -62.5919 -57.6656 61.7797 -177.4421 177.4314 61.7377 -66.7662 57.2127 -58.481 173.0151 -62.2765 -177.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.11624 -0.07177 -0.98828 0.05092 0.27490 -0.19929 -0.28272 -0.52548 0.55398 -0.13795 -1.63583 -0.34431 0.24064 -0.31075 0.35055 0.63447 0.57354 0.59907 0.47633 -0.24883 -0.16701 -0.42902 -0.20948 -0.15473 -0.00147 -0.20984 -0.46708 -0.52339 0.08098 0.35638 -0.72259 0.09884 0.22343 -1.28269 0.50464 0.02096 -0.62188 1.01681 0.51105 0.61533 -0.33111 -0.61338 0.16629 0.33216 -1.08907 0.86875 -0.32778 -0.08559 0.84811 -0.26573 0.87901 0.32597 -0.81832 -0.10713 -0.20975 -0.52904 0.87595 0.54702 -0.57711 -0.08054 2.07675 -1.40207 -1.12879 -0.38229 -0.32386 0.21715 0.31090 0.44553 -0.13075 -0.02752 -0.02653 -0.00236 -0.18689 -0.03347 0.10972 -0.03488 -0.11337 -0.10384 -0.01805 0.02586 0.01594 0.15725 -0.03013 0.04562 -0.01266 0.01071 0.02614 -0.00064 -0.00526 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 38 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74384 1.22401 0.97441 1.01105 1.09209 0.92306 1.79774 1.79207 1.79801 0.22749 0.22794 0.22743 0.86246 0.79054 0.86627 0.82208 0.71868 0.82413 0.74953 1.22055 0.89646 1.08391 0.79381 0.29707 1.97461 1.97585 1.97651 0.01021 0.00953 0.00917 0.43942 0.45433 0.45968 0.12582 0.12108 0.12545 1.15949 0.83081 0.82993 0.78111 0.99325 0.99253 0.99236 0.17532 0.17624 0.16331 1.17427 0.81409 0.70619 0.86032 0.81270 0.93825 0.91877 0.13639 0.24555 0.22358 1.17416 0.81434 0.70210 0.75723 0.89390 0.90741 0.92298 0.14122 0.18517 0.21294 1.17413 0.81431 0.70025 0.77118 0.91579 0.90559 0.91752 0.21632 0.14489 0.19424 1.17434 0.81405 0.73815 0.62340 0.90906 0.83264 0.89244 0.14718 0.03854 0.11621 1.17408 0.81435 0.70189 0.83970 0.92860 0.93496 0.92528 0.24371 0.23861 0.22068 1.17428 0.81417 0.73987 0.71125 0.97459 0.81421 0.89081 0.17463 0.10165 0.15115 1.17430 0.81414 0.73987 0.70752 0.88428 0.94881 0.83966 0.15447 0.18245 0.11541 1.17420 0.81436 0.72355 0.68720 0.88237 0.91385 0.92794 0.14635 0.18400 0.21447 1.17420 0.81435 0.72278 0.68492 0.91475 0.88569 0.92271 0.18170 0.14630 0.21998 1.17422 0.81416 0.72133 0.80882 0.93998 0.84658 0.89650 0.23772 0.11877 0.15261 0.50896 0.19990 0.51097 0.19789 0.51187 0.25392 0.51168 0.25133 0.51612 0.26225 0.50808 0.21449 0.51424 0.18654 0.51138 0.20446 0.50948 0.24370 0.50365 0.21112 0.51132 0.25988 0.50991 0.22008 0.51187 0.21784 0.50985 0.22455 0.51083 0.21736 0.50983 0.22196 0.51193 0.21846 0.51234 0.23858 0.51474 0.26051 0.51462 0.26190 0.51282 0.23132 0.51336 0.24599 0.51940 0.29705 0.51553 0.18440 0.51553 0.17601 -3.3223 -5.0190 1.5825 6.2235 -76.1992 -83.8788 -88.3320 11.6457 -4.2659 0.9783 6.6041 -1.0754 -5.5287 11.6457 -4.2659 0.9783 26.5462 -75.9289 15.5493 4.7112 -39.5225 13.9756 0.8331 -22.1201 6.8381 1.6530 -3117.9896 -1492.8852 -540.6478 216.0033 -51.5909 180.2803 21.3753 -38.8797 21.6057 -763.0271 -596.5223 -330.7231 17.5822 -14.3331 52.6595 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 0 197.65219999999994 AuxInfo=1/0/N:11,12,9,10,8,5,6,13,7,4,1,3,2/E:(1,2)(3,4)(6,7)/CRV:12.4/rA:38ClSiN4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s2;s3;s3;s5;s6;s1s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.492417 0.000000 4.191089 3.102482 0.000000 4.798154 1.976446 1.547093 0.000000 6.426144 1.920700 4.476185 2.995079 0.000000 7.039810 1.921503 3.991812 3.193214 3.170675 0.000000 2.725635 3.631217 1.549032 2.563367 5.016621 4.825864 0.000000 4.647139 1.913912 3.800059 3.243476 3.155317 3.162058 3.526972 0.000000 5.175001 3.429936 1.527851 2.518388 5.123674 3.567439 2.479707 4.087290 0.000000 4.761785 4.400313 1.531198 2.511876 5.452411 5.204257 2.523528 5.273256 2.478463 0.000000 7.585157 2.904064 5.849823 4.430239 1.552576 3.554829 6.315768 3.711195 6.280633 6.926570 0.000000 8.049958 2.932361 4.461082 3.582566 3.626517 1.550530 5.642682 4.563585 4.033102 5.311831 4.052947 0.000000 1.873030 4.313161 2.601582 3.152061 5.211449 5.863811 1.534339 4.129734 3.892362 3.046747 6.575902 6.626043 0.000000 5.812531 2.523057 2.129360 1.107492 3.230744 3.216343 3.476211 4.138689 2.780943 2.592970 4.618090 3.095602 4.072987 0.000000 4.437998 2.546610 2.140678 1.105046 2.969834 4.094518 2.740123 3.569524 3.449376 2.733703 4.505203 4.463860 2.737250 1.772806 0.000000 5.876038 2.505546 4.607958 3.204018 1.108678 4.109531 4.895812 3.271226 5.516714 5.506880 2.189203 4.656262 4.770592 3.637386 2.806185 0.000000 6.992489 2.520537 4.575154 3.030135 1.108586 3.444764 5.383383 4.095624 5.244575 5.295107 2.188458 3.411155 5.563110 2.894133 2.984604 1.772860 0.000000 6.923047 2.534342 3.874877 3.510113 4.127186 1.107885 4.619492 3.322157 3.075162 5.133706 4.565489 2.197430 5.865277 3.625751 4.523141 4.962063 4.449069 0.000000 7.645770 2.473516 4.989970 4.119946 3.347001 1.109084 5.657388 3.313443 4.584039 6.262611 3.225636 2.182102 6.629949 4.211800 4.906564 4.316007 3.776375 1.758219 0.000000 2.853399 3.143413 2.140741 2.739947 4.669192 4.334901 1.100105 2.594219 2.685325 3.451714 5.789255 5.404739 2.169599 3.759443 3.040067 4.598307 5.232287 4.094116 5.019241 0.000000 2.905173 4.571949 2.143815 3.486040 6.072649 5.518216 1.104021 4.366718 2.605285 2.752741 7.342930 6.305878 2.173356 4.259635 3.752896 5.994672 6.412670 5.121364 6.372948 1.791138 0.000000 3.809138 2.555971 3.881265 3.404010 3.432031 4.133105 3.279073 1.105440 4.498732 5.240679 4.142357 5.425858 3.495155 4.425513 3.408450 3.177058 4.373783 4.325207 4.353556 2.418452 4.170360 0.000000 5.520700 2.491325 4.864795 4.160490 3.281065 3.422771 4.628397 1.106459 5.063542 6.330731 3.348584 4.857524 5.150791 4.951493 4.448845 3.449841 4.328029 3.694965 3.203038 3.672485 5.449964 1.774277 0.000000 4.602765 2.564896 3.781766 3.638358 4.132575 3.330403 3.374874 1.105525 3.743169 5.304209 4.668233 4.806610 4.266690 4.525977 4.145554 4.330591 4.989664 3.113468 3.532884 2.322220 3.981602 1.797443 1.769979 0.000000 5.272727 4.497583 2.156194 3.468477 6.194970 4.593995 2.754000 4.945494 1.101301 2.634145 7.369143 5.013367 4.158408 3.709873 4.272887 6.524874 6.306713 3.970984 5.582361 3.132054 2.414914 5.266167 5.943694 4.454466 0.000000 5.133660 3.061429 2.156307 2.817211 4.932888 3.079082 2.639126 3.366924 1.099315 3.434375 5.905095 3.918054 4.122875 3.283263 3.774302 5.370148 5.255704 2.411747 3.953006 2.377089 2.834756 3.928740 4.270421 2.840258 1.800488 0.000000 6.163996 3.530868 2.153051 2.668692 5.068586 3.253479 3.440206 4.603557 1.100376 2.768588 6.172647 3.316196 4.730130 2.487399 3.692371 5.625645 5.001603 2.849591 4.330937 3.648887 3.652195 5.145541 5.478231 4.380902 1.804846 1.797647 0.000000 4.677118 5.245421 2.163187 3.468507 6.443333 5.976838 2.672499 5.866868 2.767411 1.101661 7.895986 6.166927 3.227589 3.645536 3.692545 6.462734 6.358133 5.737456 7.031105 3.686491 2.448092 5.787435 6.958711 5.729129 2.466495 3.716799 3.236769 0.000000 5.841159 4.611550 2.152272 2.787820 5.586396 5.086000 3.466504 5.786232 2.633089 1.100627 7.013062 4.883984 4.099719 2.414237 3.188249 5.808077 5.250131 5.046889 6.183153 4.266345 3.684772 5.914673 6.784164 5.835251 2.838133 3.682652 2.468011 1.802404 0.000000 4.593034 4.630766 2.162387 2.675785 5.342616 5.722157 2.847242 5.503276 3.435505 1.099324 6.880054 5.812577 2.790499 2.797433 2.438818 5.212245 5.132967 5.822780 6.731021 3.806676 3.262396 5.294542 6.534191 5.712906 3.686212 4.282739 3.714815 1.805349 1.793537 0.000000 8.244801 3.885670 6.672009 5.188596 2.199688 4.583113 7.142110 4.680316 7.224513 7.625187 1.104145 4.877090 7.229983 5.299700 5.093092 2.518855 2.527018 5.626171 4.257483 6.684362 8.203460 4.958560 4.292960 5.688045 8.312774 6.925003 7.084299 8.633753 7.691841 7.453432 0.000000 8.291247 3.136258 6.109002 4.734294 2.214957 3.134671 6.743703 4.140032 6.298305 7.190125 1.105335 3.439806 7.207997 4.749535 5.025492 3.119927 2.557423 4.175310 2.633538 6.208309 7.707488 4.791274 3.755836 4.937265 7.393198 5.896899 6.039323 8.158694 7.136563 7.275676 1.779267 0.000000 7.362373 3.113810 6.127878 4.844602 2.216381 3.843528 6.351448 3.304297 6.518453 7.345871 1.105505 4.676153 6.608208 5.237102 4.921190 2.568769 3.120761 4.705613 3.348369 5.670485 7.352752 3.711342 2.667743 4.247533 7.571517 5.986952 6.560123 8.237164 7.557043 7.332412 1.778446 1.786538 0.000000 8.975545 3.907699 5.338664 4.618181 4.618029 2.201612 6.516415 5.361909 4.666437 6.156454 4.809921 1.104244 7.602835 4.109639 5.542596 5.680978 4.415520 2.532878 2.517024 6.241403 7.080762 6.307663 5.555641 5.474925 5.539821 4.491377 3.868120 6.932470 5.644339 6.749025 5.608864 4.017520 5.375663 0.000000 8.425615 3.130642 4.999409 3.848717 3.181173 2.209744 6.170600 4.876793 4.853789 5.763835 3.467877 1.105217 6.952736 3.289849 4.521963 4.245584 2.765745 3.122861 2.552712 5.953727 6.950262 5.652068 5.056861 5.335937 5.877441 4.793089 4.170544 6.721303 5.332672 6.082607 4.118199 2.810847 4.278850 1.778612 0.000000 7.789320 3.198162 3.878954 3.183729 4.011927 2.224630 5.239826 4.911399 3.452385 4.490450 4.764871 1.108144 6.233674 2.473223 4.102128 4.919530 3.637266 2.592842 3.123779 5.210750 5.825327 5.657510 5.415535 5.095386 4.361692 3.629833 2.570127 5.333284 3.924992 5.041055 5.544154 4.312753 5.438570 1.777841 1.783866 0.000000 2.415593 3.877154 2.929229 2.901865 4.423810 5.627656 2.218342 3.790435 4.324832 3.473785 5.781470 6.372272 1.098905 3.839309 2.200312 3.838538 4.797739 5.828491 6.311550 2.552532 3.116049 3.056249 4.714017 4.207859 4.817371 4.485138 5.022575 3.936805 4.405558 3.021696 6.338552 6.513098 5.836925 7.411168 6.537227 6.081041 0.000000 2.415613 5.140787 2.969479 3.667832 5.934100 6.618563 2.220303 5.177042 4.299561 2.833923 7.379042 7.201162 1.098665 4.392636 3.173489 5.479329 6.122086 6.617875 7.465823 3.110980 2.528586 4.572490 6.208644 5.305694 4.397468 4.757231 5.061226 2.842071 3.902610 2.370741 7.970170 7.998977 7.513754 8.176655 7.510914 6.668003 1.810227 0.000000 0.7578553 0.3244723 0.2661713 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= 189 190 190 190 190 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9316 NPrTT= 43711 LenC2= 8654 LenP2D= 27105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.35D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1198.82123451510 -1198.92133067413 -0.100096159031 -1199.21357646677 -0.292245792647 -1199.22279747573 -0.009221008955 -1199.23225043105 -0.009452955323 -1199.23250838288 -0.000257951829 -1199.23252661964 -0.000018236759 -1199.23252805440 -0.000001434757 -1199.23286873030 -0.000340675898 -1199.23286939068 -0.000000660380 -1199.23286936778 0.000000022899 -1199.23286944621 -0.000000078436 -1199.23286944780 -0.000000001588 -1199.23286944796 -0.000000000156 -1199.23286944796 -0.000000000006 -1199.23286945 15 1.195341424536e+03 -5.080875123806e+03 1.549338344614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30708459e+00 -1.97463909e+00 6.22609436e-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 17 14 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017814813 0.022669310 -0.023563792 0.023424977 0.024779068 -0.012858701 -0.004057293 -0.006119263 0.014612451 -0.010125175 -0.016819086 0.004474053 -0.010219363 -0.006190679 0.009964348 -0.003120973 -0.007354320 -0.007238661 -0.002506041 -0.000776284 0.000107018 -0.000754359 -0.000169511 -0.002876716 -0.002560694 0.006119863 0.001445007 0.005589429 -0.005800445 -0.001656844 0.003058310 0.001510209 -0.004688351 0.004288027 -0.003782876 0.001509280 0.003793247 -0.005907609 0.017250124 0.001459261 -0.005892286 0.003904239 -0.002712445 0.003643112 0.002776632 -0.003438234 0.004367496 0.007416068 0.002445055 -0.004863627 0.007491348 -0.003264245 -0.002200562 -0.009962338 0.002648482 0.006700026 -0.003243167 0.005753309 0.005928248 -0.002555829 -0.004489102 -0.002155486 -0.000437750 -0.005539356 0.006716941 0.001556847 0.005349820 0.003163776 -0.001493288 -0.005112116 0.001117594 -0.007820161 -0.003428793 -0.002552861 -0.001086159 0.004865563 0.000476151 -0.003746642 0.003272665 -0.002688079 0.000475544 -0.004619937 -0.000848099 -0.000467703 0.000969394 -0.003396079 0.002145559 -0.001422227 0.001873761 0.002028610 0.004161185 0.002638113 0.003116235 0.004942134 -0.002882996 -0.004093472 -0.000538579 0.005470627 -0.004095667 0.003608172 -0.005204410 -0.001554892 0.004343680 0.000305591 0.004801804 -0.003872653 -0.006678061 0.004246974 0.007702543 -0.000813450 0.000317149 -0.002078853 -0.004383816 0.003800844 0.024779068 0.006972740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1199.25197008036 -1199.25199391881 -0.000023838449 -1199.25199374685 0.000000171961 -1199.25199405047 -0.000000303619 -1199.25199405574 -0.000000005268 -1199.25199405703 -0.000000001290 -1199.25199405708 -0.000000000049 -1199.25199405707 0.000000000012 -1199.25199406 8 1.194445012369e+03 -5.024541068742e+03 1.521846463856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 939524096 MDV= 753017400 LenX= 753017400 LenY= 752978543 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.822710 -65.570972 -14.287089 -10.113158 -10.103579 -10.102556 -10.101659 -10.081593 -10.003470 -10.001782 -9.999601 -9.999267 -9.989311 -9.300994 -7.127669 -7.112770 -7.112348 -5.192078 -3.603979 -3.601755 -3.601431 -1.082608 -0.919451 -0.838834 -0.836902 -0.824288 -0.799593 -0.783994 -0.752557 -0.747999 -0.702651 -0.670261 -0.660894 -0.632705 -0.627600 -0.610207 -0.583811 -0.554980 -0.541324 -0.534633 -0.524885 -0.518723 -0.516011 -0.511405 -0.507987 -0.501457 -0.492494 -0.489470 -0.480508 -0.476503 -0.472977 -0.459407 -0.443956 -0.431761 -0.420119 -0.411311 -0.400776 -0.385974 -0.381821 -0.377858 -0.365009 -0.180757 -0.131187 -0.095780 -0.094603 -0.087355 -0.080096 -0.073773 -0.066594 -0.056644 -0.050933 -0.046420 -0.034438 -0.029387 -0.023754 -0.015702 -0.009625 -0.001069 0.005492 0.012891 0.014639 0.024099 0.027019 0.032312 0.036059 0.040637 0.045585 0.048352 0.055828 0.059114 0.068517 0.075132 0.081854 0.088429 0.089464 0.095697 0.105994 0.116747 0.121498 0.131499 0.135358 0.144443 0.150513 0.152958 0.157192 0.167987 0.170811 0.177095 0.191911 0.196321 0.205333 0.210617 0.217590 0.226532 0.234610 0.242671 0.255377 0.269095 0.278738 0.286058 0.313106 0.340226 0.345874 0.357420 0.388809 0.399574 0.416256 0.425491 0.433791 0.463415 0.469169 0.495429 0.522174 0.553304 0.588458 0.605189 0.621553 0.645454 0.689785 0.719126 0.745828 0.770826 0.785715 0.789956 0.797352 0.810723 0.823009 0.842343 0.851059 0.877703 0.891876 0.904708 0.922503 0.939517 0.946543 0.956584 0.973182 0.992753 1.004171 1.010353 1.011247 1.019554 1.028790 1.050954 1.052121 1.070159 1.088598 1.089996 1.103157 1.127189 1.176010 1.192356 1.221222 1.311772 1.398865 4.919674 4.963894 4.989785 5.537232 5.774306 5.777664 5.793994 8.555336 22.318541 22.392418 22.414900 22.439491 22.449327 22.457687 22.468051 22.493623 22.531667 22.544316 31.293950 142.901982 217.432778 137.017089 92.155117 22.050501 15.956785 15.957334 15.955818 15.955747 15.957096 15.957564 15.958004 15.955429 15.957664 15.957947 21.398854 20.479231 20.498363 20.498986 13.056269 12.091685 12.092473 12.093369 1.784442 2.140300 1.966429 1.522088 1.393098 1.349546 1.353046 1.639779 1.490597 1.501726 1.348310 1.302520 1.218920 1.177665 1.329457 0.997322 1.201439 1.203443 1.105542 1.303549 1.104853 1.070319 1.317563 1.030600 1.033092 1.197399 1.814520 0.976850 1.055397 1.058578 1.067644 1.165703 1.161652 1.059792 1.083654 1.311890 2.371209 2.332954 1.355694 1.322602 2.326361 1.785364 1.667635 1.526332 1.626398 1.453416 1.243386 1.224621 1.273776 1.471204 1.281655 1.115058 1.461234 1.027867 1.170042 1.200144 1.315871 1.336057 1.236491 1.145540 1.254489 1.144766 1.330476 1.125099 1.160746 1.259706 1.244355 1.171879 1.418566 1.141659 1.053289 1.343253 1.232881 1.277567 1.381442 1.318484 1.344618 1.330982 1.115120 1.338703 1.424948 1.370962 1.709292 1.631261 1.378589 1.697919 1.425455 1.630234 1.492391 1.426558 1.574806 1.586820 1.752769 1.563532 1.623166 1.779032 1.783073 1.985086 1.984458 1.619495 2.243452 1.880067 2.035887 1.865940 2.019088 2.080714 2.237112 2.330297 2.039360 1.836884 2.266211 2.738300 2.748322 2.925459 2.703431 2.407641 2.844440 2.534402 3.036053 2.947047 2.984404 2.835783 3.114871 3.004741 2.990982 3.049895 2.992623 3.041435 3.010726 2.693840 2.672475 2.691677 2.711068 2.650728 2.702540 2.671066 2.683618 2.663396 2.645991 2.667604 2.642688 2.602254 2.672810 2.661887 2.711645 2.762511 2.683544 2.650346 2.644213 2.726861 2.734223 2.709913 2.905121 4.293223 9.697410 9.763462 9.725288 22.186267 16.514748 16.530929 16.553811 34.776421 57.392241 57.397872 57.398414 57.401024 57.395343 57.404282 57.400023 57.393375 57.380254 57.379736 80.068166 369.926536 561.747758 1.194445012369D+03 PT2822.600S Mon May 1 15:39:58 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 Cl Si N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.076684 1.276997 -0.094362 -0.830106 -0.711442 -0.754223 -0.286006 -1.021860 -0.546602 -0.560910 -0.668286 -0.667370 -0.710692 0.291141 0.291141 0.234215 0.236985 0.221627 0.277428 0.299214 0.284162 0.246819 0.285234 0.228797 0.270009 0.270290 0.265603 0.271817 0.268203 0.269607 0.249083 0.224748 0.223480 0.255855 0.240642 0.183552 0.300073 0.308455 1.00000 -10.10256 -10.10166 -10.08159 -10.00347 -10.00178 -9.99960 -9.99927 -9.98931 -9.30099 -7.12767 -7.11277 -7.11235 -5.19208 -3.60398 -3.60176 -3.60143 -1.08261 -0.91945 -0.83883 -0.83690 -0.82429 -0.79959 -0.78399 -0.75256 -0.74800 -0.70265 -0.67026 -0.66089 -0.63270 -0.62760 -0.61021 -0.58381 -0.55498 -0.54132 -0.53463 -0.52489 -0.51872 -0.51601 -0.51140 -0.50799 -0.50146 -0.49249 -0.48947 -0.48051 -0.47650 -0.47298 -0.45941 -0.44396 -0.43176 -0.42012 -0.41131 -0.40078 -0.38597 -0.38182 -0.37786 -0.36501 -0.18076 -0.13119 -0.09578 -0.09460 -0.08735 -0.08010 -0.07377 -0.06659 -0.05664 -0.05093 -0.04642 -0.03444 -0.02939 -0.02375 -0.01570 -0.00963 -0.00107 0.00549 0.01289 0.01464 0.02410 0.02702 0.03231 0.03606 0.04064 0.04559 0.04835 0.05583 0.05911 0.06852 0.07513 0.08185 0.08843 0.08946 0.09570 0.10599 0.11675 0.12150 0.13150 0.13536 0.14444 0.15051 0.15296 0.15719 0.16799 0.17081 0.17710 0.19191 0.19632 0.20533 0.21062 0.21759 0.22653 0.23461 0.24267 0.25538 0.26909 0.27874 0.28606 0.31311 0.34023 0.34587 0.35742 0.38881 0.39957 0.41626 0.42549 0.43379 0.46341 0.46917 0.49543 0.52217 0.55330 0.58846 0.60519 0.62155 0.64545 0.68979 0.71913 0.74583 0.77083 0.78572 0.78996 0.79735 0.81072 0.82301 0.84234 0.85106 0.87770 0.89188 0.90471 0.92250 0.93952 0.94654 0.95658 0.97318 0.99275 1.00417 1.01035 1.01125 1.01955 1.02879 1.05095 1.05212 1.07016 1.08860 1.09000 1.10316 1.12719 1.17601 1.19236 1.22122 1.31177 1.39886 4.91967 4.96389 4.98978 5.53723 5.77431 5.77766 5.79399 8.55534 22.31854 22.39242 22.41490 22.43949 22.44933 22.45769 22.46805 22.49362 22.53167 22.54432 31.29395 142.90198 217.43278 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 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-0.63971 0.38023 -0.64789 -0.65715 -0.66364 1.08954 1.11421 0.16970 0.66615 -0.80542 -0.62958 0.05343 -0.19939 0.47698 -0.09598 0.00310 -0.01866 0.00200 -0.20562 -0.01215 0.06577 0.01367 -0.09033 -0.09439 0.01647 0.05199 0.07215 0.04479 -0.05486 0.04317 -0.00189 0.00091 0.01929 0.00070 0.00444 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 38 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74386 1.22398 0.97464 1.01139 1.09422 0.92430 1.79728 1.79256 1.79675 0.22784 0.22825 0.22776 0.85283 0.79215 0.84733 0.83958 0.75743 0.82524 0.74956 1.22052 0.89703 1.08375 0.79727 0.34598 1.97230 1.97484 1.97554 0.01154 0.01011 0.00969 0.41303 0.44433 0.45236 0.14506 0.13959 0.11776 1.15950 0.83081 0.83008 0.78484 0.99382 0.98792 0.99001 0.18130 0.18397 0.16058 1.17437 0.81410 0.70616 0.85660 0.77556 0.92698 0.91963 0.11821 0.22483 0.25034 1.17422 0.81437 0.70030 0.77818 0.87823 0.90488 0.91068 0.13690 0.20653 0.21890 1.17422 0.81436 0.69890 0.78629 0.90911 0.88991 0.89706 0.22262 0.16425 0.18491 1.17440 0.81404 0.73657 0.64160 0.88992 0.82377 0.89798 0.13471 0.06281 0.11496 1.17415 0.81438 0.70105 0.84633 0.91866 0.91975 0.91835 0.26121 0.23896 0.22565 1.17430 0.81418 0.73827 0.71462 0.97130 0.87130 0.82678 0.19266 0.13829 0.11305 1.17431 0.81419 0.73873 0.71082 0.91210 0.90861 0.84798 0.17587 0.16133 0.12104 1.17424 0.81439 0.72158 0.69975 0.86078 0.91595 0.92401 0.13363 0.19748 0.22247 1.17425 0.81439 0.72187 0.69682 0.90854 0.88567 0.90413 0.18965 0.16029 0.20193 1.17436 0.81417 0.72370 0.81049 0.91062 0.82927 0.87556 0.22697 0.13772 0.13764 0.50612 0.21896 0.50889 0.21805 0.50639 0.25320 0.50613 0.25751 0.50936 0.25933 0.50368 0.22961 0.50970 0.17952 0.50860 0.20755 0.50158 0.25270 0.49900 0.22013 0.50271 0.26480 0.50772 0.22448 0.50924 0.22025 0.50724 0.22430 0.50756 0.22307 0.50707 0.22550 0.50884 0.21891 0.50889 0.24166 0.51029 0.26457 0.51025 0.26859 0.50862 0.23629 0.50968 0.25278 0.51294 0.30520 0.50926 0.20574 0.50945 0.19465 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 Cl Si N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.042607 1.239728 -0.102858 -0.766778 -0.723206 -0.741634 -0.290756 -1.018475 -0.554746 -0.564979 -0.664289 -0.657545 -0.640519 0.274917 0.273058 0.240411 0.236365 0.231312 0.266710 0.310782 0.283849 0.245722 0.280862 0.232491 0.267796 0.270509 0.268456 0.269372 0.267431 0.272250 0.249445 0.225148 0.221166 0.255085 0.237545 0.181862 0.285001 0.295906 1.00000 -1.15393514e+00 -1.76128125e+00 5.11395135e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9330 -4.4767 1.2998 5.5076 -75.7261 -84.1671 -87.8081 11.5935 -4.6729 0.2889 6.8410 -1.6000 -5.2410 11.5935 -4.6729 0.2889 42.0370 -75.1255 9.1520 11.1784 -41.6143 13.0485 3.0127 -20.9346 3.5489 2.2154 -3454.4137 -1492.0116 -575.8413 276.0101 -0.8739 228.8703 2.0906 13.2869 7.5513 -812.5981 -652.7485 -334.3170 6.6631 4.4782 73.6607 0 -1199.2519941 3.985E-9 2.972E-5 5.0861436,-1.189572,-3.8965716,8.6194471,-3.4741862,0.2148093 C01 [X(C10H25Cl1N1Si1)] -0.8054746 -2.0962217 0.5454178 @ -0.000030075 0.000054740 -0.000088571 -0.000041032 -0.000075013 0.000052400 0.000045819 -0.000021170 0.000036166 -0.000009937 0.000058454 -0.000021057 0.000025738 0.000002321 -0.000010364 0.000073879 0.000085739 -0.000017751 -0.000022264 0.000072709 0.000042211 0.000017310 -0.000004320 0.000013336 0.000014627 -0.000047673 0.000007534 -0.000039393 0.000061944 -0.000027502 0.000007671 0.000001793 0.000032700 0.000017721 0.000005105 -0.000005248 0.000041170 -0.000058938 -0.000018442 0.000004376 -0.000005939 0.000026277 -0.000009502 0.000031067 -0.000017554 -0.000021291 0.000027813 -0.000008512 -0.000015514 -0.000006352 0.000016475 -0.000029159 -0.000046946 0.000006208 -0.000023787 -0.000024955 -0.000007030 0.000039577 -0.000010264 -0.000021809 -0.000020096 -0.000019431 -0.000023468 0.000017434 0.000024350 -0.000011814 0.000007469 -0.000014555 -0.000050404 -0.000017099 -0.000047667 -0.000032615 -0.000014703 -0.000006729 -0.000013196 -0.000016853 -0.000009242 -0.000019708 -0.000014514 0.000007943 0.000029267 -0.000012859 0.000005107 0.000004302 -0.000000940 -0.000004563 0.000015718 -0.000001725 0.000031779 0.000009764 -0.000000439 0.000004472 0.000000482 0.000012735 -0.000007477 -0.000012468 0.000007883 -0.000001180 -0.000028749 0.000010425 -0.000027126 0.000040243 0.000002246 -0.000016461 0.000043575 -0.000026970 -0.000021297 0.000046764 0.000017945 0.000016765 0.000001862 0.000004127 -0.000014807 0.000010980 197.65219999999994 AuxInfo=1/0/N:11,12,9,10,8,5,6,13,7,4,1,3,2/E:(1,2)(3,4)(6,7)/CRV:12.4/rA:38ClSiN4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s2;s3;s3;s5;s6;s1s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000030739 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H25ClNSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.65219999999994 1 1 AuxInfo=1/0/N:11,12,9,10,8,5,6,13,7,4,1,3,2/E:(1,2)(3,4)(6,7)/CRV:12.4/rA:38ClSiN4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s2;s3;s3;s5;s6;s1s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14789.inp" -scrdir="/scratch/" chk=000030739-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 000030739 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 35 28 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000487 0.000139 0.081058 0.028092 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.680360e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1108.9975592774 196 436 196 61 61 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 38 38 38 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 0 197.65219999999994 AuxInfo=1/0/N:11,12,9,10,8,5,6,13,7,4,1,3,2/E:(1,2)(3,4)(6,7)/CRV:12.4/rA:38ClSiN4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s2;s3;s3;s5;s6;s1s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.492417 0.000000 4.191089 3.102482 0.000000 4.798154 1.976446 1.547093 0.000000 6.426145 1.920700 4.476186 2.995080 0.000000 7.039811 1.921503 3.991812 3.193214 3.170675 0.000000 2.725636 3.631216 1.549032 2.563366 5.016621 4.825864 0.000000 4.647139 1.913912 3.800059 3.243477 3.155318 3.162058 3.526972 0.000000 5.175001 3.429935 1.527852 2.518388 5.123674 3.567439 2.479707 4.087290 0.000000 4.761785 4.400313 1.531198 2.511876 5.452411 5.204257 2.523528 5.273257 2.478464 0.000000 7.585158 2.904065 5.849823 4.430239 1.552576 3.554829 6.315767 3.711195 6.280633 6.926570 0.000000 8.049959 2.932361 4.461083 3.582566 3.626517 1.550530 5.642682 4.563586 4.033102 5.311832 4.052947 0.000000 1.873031 4.313160 2.601581 3.152060 5.211449 5.863811 1.534339 4.129734 3.892362 3.046747 6.575901 6.626043 0.000000 5.812531 2.523057 2.129360 1.107492 3.230745 3.216343 3.476210 4.138689 2.780943 2.592970 4.618090 3.095602 4.072986 0.000000 4.437998 2.546609 2.140678 1.105046 2.969834 4.094518 2.740123 3.569525 3.449376 2.733703 4.505203 4.463860 2.737250 1.772805 0.000000 5.876038 2.505546 4.607958 3.204018 1.108678 4.109531 4.895812 3.271226 5.516714 5.506880 2.189203 4.656262 4.770592 3.637386 2.806185 0.000000 6.992489 2.520537 4.575153 3.030135 1.108585 3.444764 5.383382 4.095624 5.244574 5.295107 2.188458 3.411155 5.563109 2.894133 2.984604 1.772860 0.000000 6.923047 2.534343 3.874878 3.510113 4.127187 1.107885 4.619492 3.322157 3.075162 5.133706 4.565489 2.197430 5.865277 3.625752 4.523141 4.962063 4.449069 0.000000 7.645770 2.473516 4.989970 4.119946 3.347001 1.109084 5.657388 3.313443 4.584038 6.262611 3.225636 2.182102 6.629948 4.211800 4.906563 4.316007 3.776374 1.758220 0.000000 2.853399 3.143412 2.140741 2.739947 4.669192 4.334901 1.100105 2.594219 2.685324 3.451713 5.789255 5.404739 2.169598 3.759442 3.040067 4.598307 5.232286 4.094116 5.019240 0.000000 2.905173 4.571949 2.143815 3.486040 6.072650 5.518216 1.104022 4.366719 2.605285 2.752741 7.342931 6.305878 2.173357 4.259635 3.752896 5.994672 6.412669 5.121364 6.372948 1.791139 0.000000 3.809139 2.555971 3.881265 3.404010 3.432031 4.133105 3.279072 1.105440 4.498731 5.240678 4.142357 5.425858 3.495154 4.425512 3.408450 3.177057 4.373782 4.325207 4.353556 2.418452 4.170360 0.000000 5.520700 2.491325 4.864795 4.160491 3.281065 3.422771 4.628397 1.106459 5.063542 6.330731 3.348584 4.857524 5.150790 4.951493 4.448845 3.449840 4.328028 3.694965 3.203037 3.672485 5.449965 1.774277 0.000000 4.602766 2.564896 3.781766 3.638358 4.132576 3.330404 3.374874 1.105525 3.743168 5.304210 4.668234 4.806611 4.266690 4.525977 4.145555 4.330591 4.989664 3.113467 3.532884 2.322220 3.981602 1.797444 1.769980 0.000000 5.272727 4.497583 2.156195 3.468477 6.194971 4.593996 2.754000 4.945494 1.101302 2.634145 7.369143 5.013368 4.158409 3.709873 4.272887 6.524874 6.306713 3.970984 5.582362 3.132054 2.414914 5.266167 5.943695 4.454466 0.000000 5.133661 3.061429 2.156307 2.817211 4.932889 3.079082 2.639127 3.366925 1.099315 3.434375 5.905096 3.918054 4.122875 3.283263 3.774303 5.370148 5.255704 2.411747 3.953006 2.377089 2.834757 3.928741 4.270422 2.840258 1.800489 0.000000 6.163996 3.530868 2.153051 2.668692 5.068586 3.253480 3.440206 4.603557 1.100376 2.768588 6.172647 3.316197 4.730130 2.487399 3.692371 5.625645 5.001603 2.849591 4.330938 3.648886 3.652195 5.145541 5.478232 4.380902 1.804846 1.797647 0.000000 4.677119 5.245420 2.163187 3.468506 6.443333 5.976839 2.672499 5.866868 2.767412 1.101660 7.895986 6.166927 3.227589 3.645535 3.692544 6.462734 6.358133 5.737456 7.031105 3.686491 2.448093 5.787435 6.958711 5.729129 2.466495 3.716800 3.236769 0.000000 5.841160 4.611550 2.152272 2.787820 5.586396 5.086001 3.466504 5.786233 2.633090 1.100628 7.013063 4.883984 4.099719 2.414237 3.188249 5.808077 5.250131 5.046889 6.183153 4.266345 3.684772 5.914673 6.784165 5.835251 2.838133 3.682652 2.468012 1.802404 0.000000 4.593035 4.630766 2.162387 2.675785 5.342616 5.722157 2.847241 5.503276 3.435506 1.099324 6.880054 5.812577 2.790500 2.797433 2.438818 5.212245 5.132967 5.822780 6.731021 3.806676 3.262397 5.294542 6.534191 5.712906 3.686213 4.282740 3.714816 1.805348 1.793537 0.000000 8.244802 3.885671 6.672009 5.188596 2.199688 4.583113 7.142111 4.680316 7.224514 7.625187 1.104145 4.877090 7.229983 5.299701 5.093092 2.518855 2.527018 5.626171 4.257483 6.684362 8.203461 4.958560 4.292960 5.688046 8.312774 6.925003 7.084299 8.633753 7.691841 7.453432 0.000000 8.291247 3.136258 6.109002 4.734294 2.214956 3.134671 6.743702 4.140032 6.298305 7.190125 1.105335 3.439806 7.207996 4.749535 5.025492 3.119927 2.557423 4.175310 2.633537 6.208309 7.707488 4.791273 3.755836 4.937265 7.393198 5.896899 6.039323 8.158694 7.136563 7.275676 1.779267 0.000000 7.362373 3.113811 6.127879 4.844602 2.216381 3.843528 6.351448 3.304297 6.518453 7.345872 1.105504 4.676153 6.608207 5.237102 4.921190 2.568769 3.120761 4.705613 3.348369 5.670485 7.352753 3.711342 2.667743 4.247534 7.571517 5.986952 6.560123 8.237163 7.557044 7.332412 1.778446 1.786538 0.000000 8.975545 3.907699 5.338664 4.618181 4.618029 2.201611 6.516415 5.361908 4.666436 6.156454 4.809921 1.104244 7.602834 4.109639 5.542596 5.680978 4.415520 2.532878 2.517024 6.241402 7.080762 6.307662 5.555641 5.474924 5.539821 4.491376 3.868120 6.932470 5.644339 6.749025 5.608864 4.017519 5.375662 0.000000 8.425615 3.130642 4.999409 3.848716 3.181172 2.209743 6.170600 4.876792 4.853788 5.763835 3.467877 1.105216 6.952735 3.289849 4.521962 4.245584 2.765745 3.122861 2.552711 5.953726 6.950261 5.652067 5.056860 5.335937 5.877440 4.793088 4.170544 6.721303 5.332672 6.082607 4.118199 2.810847 4.278850 1.778612 0.000000 7.789321 3.198163 3.878955 3.183729 4.011928 2.224631 5.239827 4.911400 3.452386 4.490451 4.764871 1.108144 6.233674 2.473223 4.102128 4.919530 3.637266 2.592843 3.123779 5.210750 5.825328 5.657510 5.415536 5.095387 4.361693 3.629834 2.570128 5.333284 3.924992 5.041055 5.544154 4.312753 5.438571 1.777841 1.783866 0.000000 2.415593 3.877154 2.929229 2.901865 4.423811 5.627656 2.218342 3.790436 4.324832 3.473785 5.781470 6.372272 1.098905 3.839309 2.200313 3.838538 4.797739 5.828491 6.311550 2.552532 3.116050 3.056249 4.714017 4.207860 4.817372 4.485139 5.022575 3.936805 4.405559 3.021697 6.338552 6.513098 5.836926 7.411168 6.537227 6.081041 0.000000 2.415613 5.140787 2.969479 3.667831 5.934100 6.618563 2.220302 5.177042 4.299561 2.833923 7.379042 7.201162 1.098666 4.392636 3.173489 5.479328 6.122085 6.617875 7.465823 3.110980 2.528586 4.572490 6.208644 5.305694 4.397468 4.757232 5.061226 2.842071 3.902610 2.370740 7.970170 7.998976 7.513754 8.176654 7.510913 6.668003 1.810227 0.000000 C10H25ClNSi(1+) 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 0 197.65219999999994 AuxInfo=1/0/N:11,12,9,10,8,5,6,13,7,4,1,3,2/E:(1,2)(3,4)(6,7)/CRV:12.4/rA:38ClSiN4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3;s2;s3;s3;s5;s6;s1s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7578553 0.3244722 0.2661713 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= 9316 NPrTT= 43711 LenC2= 8654 LenP2D= 27105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.35D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 190 191 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1198.86995916685 -1198.96552717593 -0.095568009072 -1199.23619882174 -0.270671645816 -1199.24170025049 -0.005501428745 -1199.25140756946 -0.009707318969 -1199.25157205533 -0.000164485871 -1199.25159591370 -0.000023858379 -1199.25159738251 -0.000001468805 -1199.25188796702 -0.000290584508 -1199.25188890481 -0.000000937787 -1199.25188886307 0.000000041733 -1199.25188899095 -0.000000127877 -1199.25188899399 -0.000000003040 -1199.25188899413 -0.000000000136 -1199.25188899419 -0.000000000069 -1199.25188899421 -0.000000000013 -1199.25188899 16 1.194445276048e+03 -5.024541421948e+03 1.521846697629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 939524096 MDV= 753017068 LenX= 753017068 LenY= 752978211 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= 19306 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204035. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 1.42D+02 3.22D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 6.61D+00 4.86D-01. 114 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 1.17D-02 8.98D-03. 114 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 1.65D-06 1.17D-04. 42 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 6.09D-11 7.66D-07. 3 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 5.17D-15 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 501 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.334 -3.406 147.645 -3.994 2.924 125.237 236.146 -12.560 232.557 -10.734 9.306 216.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2393S Mon May 1 15:50:15 2017 -100.82268 -65.57098 -14.28710 -10.11316 -10.10356 -10.10257 -10.10167 -10.08163 -10.00345 -10.00178 -9.99958 -9.99924 -9.98931 -9.30097 -7.12764 -7.11274 -7.11232 -5.19208 -3.60399 -3.60176 -3.60144 -1.08262 -0.91944 -0.83883 -0.83691 -0.82430 -0.79959 -0.78399 -0.75256 -0.74799 -0.70265 -0.67026 -0.66089 -0.63271 -0.62761 -0.61022 -0.58381 -0.55498 -0.54132 -0.53464 -0.52489 -0.51873 -0.51601 -0.51140 -0.50799 -0.50146 -0.49249 -0.48946 -0.48050 -0.47650 -0.47297 -0.45941 -0.44395 -0.43176 -0.42012 -0.41131 -0.40078 -0.38596 -0.38180 -0.37785 -0.36500 -0.18074 -0.13118 -0.09576 -0.09460 -0.08736 -0.08009 -0.07378 -0.06656 -0.05663 -0.05091 -0.04642 -0.03442 -0.02939 -0.02374 -0.01569 -0.00963 -0.00107 0.00549 0.01289 0.01464 0.02411 0.02702 0.03231 0.03607 0.04063 0.04559 0.04836 0.05583 0.05912 0.06851 0.07513 0.08185 0.08843 0.08947 0.09570 0.10598 0.11675 0.12150 0.13150 0.13535 0.14446 0.15051 0.15296 0.15719 0.16801 0.17080 0.17710 0.19191 0.19632 0.20534 0.21063 0.21759 0.22654 0.23461 0.24268 0.25537 0.26911 0.27873 0.28607 0.31310 0.34022 0.34588 0.35741 0.38877 0.39957 0.41624 0.42546 0.43380 0.46348 0.46918 0.49545 0.52219 0.55331 0.58845 0.60518 0.62152 0.64546 0.68980 0.71912 0.74583 0.77079 0.78571 0.78996 0.79736 0.81074 0.82299 0.84237 0.85108 0.87770 0.89187 0.90470 0.92251 0.93951 0.94654 0.95658 0.97317 0.99275 1.00417 1.01036 1.01124 1.01956 1.02879 1.05095 1.05211 1.07015 1.08859 1.09000 1.10315 1.12718 1.17600 1.19235 1.22122 1.31178 1.39884 4.91967 4.96390 4.98978 5.53723 5.77431 5.77766 5.79405 8.55536 22.31854 22.39242 22.41489 22.43949 22.44933 22.45770 22.46805 22.49364 22.53168 22.54433 31.29394 142.90198 217.43280 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 Cl Si N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.042557 1.241100 -0.102997 -0.767525 -0.723532 -0.741638 -0.290444 -1.018761 -0.554716 -0.565102 -0.664437 -0.657583 -0.640382 0.275079 0.273221 0.240389 0.236339 0.231239 0.266626 0.310691 0.283794 0.245696 0.280836 0.232485 0.267825 0.270511 0.268482 0.269432 0.267450 0.272295 0.249469 0.225137 0.221181 0.255084 0.237509 0.181857 0.284966 0.295866 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Si N C C C C C C C C C C 0.042557 1.241100 -0.102997 -0.219225 -0.246804 -0.243774 0.304040 -0.259744 0.252103 0.244076 0.031351 0.016867 -0.059549 1.00000 4.36001977e-01 2.22075659e+00 4.68585624e-01 1.63333618e+02 -3.40619354e+00 1.47644562e+02 -3.99376567e+00 2.92445794e+00 1.25237032e+02 -22.2066 -13.6561 -4.4832 -0.0028 -0.0025 -0.0024 11.6386 30.4756 51.1790 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.7351 29.4978 51.0430 60.6898 65.8426 88.5865 121.6105 142.4979 157.2164 166.8663 167.0796 178.7140 185.4616 200.2033 218.1389 229.5477 234.0823 260.1638 271.3847 276.3091 325.3408 341.8428 361.1450 405.3417 466.0795 475.6264 567.6357 629.1857 661.1369 676.0706 700.5551 709.2399 745.3070 759.0091 777.5833 784.3186 839.2851 850.5889 889.7060 905.1330 959.7298 974.0026 986.5304 991.1902 996.6998 1019.9442 1028.9129 1030.7950 1062.7925 1097.7898 1119.5601 1152.9137 1177.8036 1230.9719 1234.7961 1238.0054 1249.1220 1250.1135 1271.9475 1287.3015 1302.4221 1312.2760 1319.6424 1376.7030 1397.4872 1402.9384 1419.4839 1434.7987 1437.5489 1439.2053 1443.4464 1449.2601 1456.0334 1461.8039 1467.0714 1470.4329 1472.6327 1478.0574 1479.4918 1481.2954 1488.2962 1488.7472 1491.6855 2972.4426 2978.0951 2979.4954 2981.7249 2984.0283 3004.0431 3022.1610 3024.5774 3028.4741 3031.2740 3042.6107 3061.5047 3068.6738 3073.9377 3076.2755 3078.4144 3082.1060 3082.6761 3085.0304 3122.5446 3136.9326 3140.8297 3148.0515 3151.1978 3156.0852 3.7881 5.0785 2.6150 2.4763 2.1699 3.1666 2.4651 2.2582 1.4591 1.4383 1.8728 2.0978 2.2350 2.2439 1.1361 1.7208 1.4667 2.3076 2.8556 1.2764 2.8853 2.0309 2.9291 3.2784 2.4726 2.4854 3.4594 3.5063 2.3713 1.5509 2.5025 3.1978 1.8134 3.2023 1.8716 1.1981 1.3857 1.6290 2.7169 2.7343 2.0019 1.4266 1.5182 1.2544 1.6158 2.2995 1.4903 2.2430 2.4375 1.3992 1.4454 1.3769 1.3495 1.2741 1.5598 1.2476 1.4161 1.3391 1.1605 1.3773 1.3859 1.1917 1.1709 1.2648 1.1802 1.1777 1.1439 1.0988 1.0698 1.0906 1.0783 1.0615 1.0755 1.0551 1.0691 1.0822 1.0617 1.0460 1.0525 1.0485 1.0427 1.0433 1.0611 1.0387 1.0584 1.0370 1.0573 1.0372 1.0593 1.0326 1.0381 1.0913 1.0994 1.0628 1.0969 1.0630 1.0965 1.0944 1.1001 1.1000 1.1000 1.0992 1.1040 1.1055 1.1053 1.1052 1.1052 1.1106 0.0007 0.0026 0.0040 0.0054 0.0055 0.0146 0.0215 0.0270 0.0212 0.0236 0.0308 0.0395 0.0453 0.0530 0.0319 0.0534 0.0474 0.0920 0.1239 0.0574 0.1799 0.1398 0.2251 0.3174 0.3165 0.3313 0.6567 0.8178 0.6107 0.4176 0.7236 0.9477 0.5935 1.0869 0.6667 0.4342 0.5751 0.6944 1.2671 1.3198 1.0864 0.7974 0.8706 0.7261 0.9458 1.4094 0.9296 1.4042 1.6222 0.9935 1.0675 1.0783 1.1030 1.1375 1.4012 1.1266 1.3018 1.2330 1.1062 1.3448 1.3851 1.2091 1.2014 1.4123 1.3580 1.3657 1.3580 1.3328 1.3025 1.3310 1.3238 1.3136 1.3434 1.3283 1.3557 1.3786 1.3565 1.3464 1.3574 1.3556 1.3607 1.3624 1.3911 5.4072 5.5304 5.4239 5.5384 5.4417 5.6324 5.5569 5.5950 5.8969 5.9519 5.7971 6.0574 5.8977 6.1045 6.1020 6.1421 6.1565 6.1587 6.1639 6.3423 6.4092 6.4240 6.4529 6.4663 6.5182 1.1147 1.6869 0.9976 0.5885 1.1202 0.1547 0.6205 1.2317 0.4541 0.6544 0.1974 2.0839 2.4312 0.4153 0.0327 0.5759 0.1968 0.8730 1.2600 0.9396 1.0198 0.9072 5.4036 6.0311 1.7090 3.2309 1.7775 1.7297 3.3051 7.5241 12.3223 33.5828 22.7541 8.2182 40.2954 28.6029 56.3773 105.7404 4.0886 8.9112 9.9798 10.2554 3.5812 4.2823 1.5400 40.4917 0.8550 22.8391 0.9954 3.0070 0.7118 5.8173 1.6743 1.1785 3.4410 0.7436 3.0208 3.0761 4.1595 5.2825 5.6716 26.8938 3.6251 0.9796 10.6461 7.1293 14.7421 2.1736 6.3232 6.5378 6.9885 16.5993 4.5937 32.2946 9.3451 28.4628 3.5897 15.3368 20.3607 6.4571 25.0051 32.1307 62.3413 27.1421 16.0326 5.2871 16.8287 24.6898 6.2903 3.8849 1.0417 6.7089 6.7338 4.9921 56.0319 9.7600 17.2320 5.0896 37.6542 38.7157 0.4063 14.6364 2.3641 1.1959 6.4207 3.4641 5.8886 4.9060 17 14 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.02 0.12 -0.04 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