Gaussian 09 GINC-KIMIK2025 CBGUSER 000262881 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.2007999999999 0 1 AuxInfo=1/0/N:12,15,16,10,11,9,6,7,8,13,14,4,5,2,3,1/E:(2,3)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:38SiOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s1s3;s6;s1;s9;s11;s2s4;s3s5;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2833.inp" -scrdir="/scratch/" chk=000262881.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262881 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 28 16 16 16 16 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 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 6 7 8 10 7 13 8 14 13 14 9 17 18 19 20 21 22 11 23 24 25 26 27 12 28 29 30 31 32 15 16 33 34 35 36 37 38 1.8615 1.916 1.9171 1.8608 1.4677 1.3698 1.4634 1.3787 1.2122 1.211 1.5293 1.127 1.117 1.1173 1.109 1.1101 1.1119 1.5395 1.1083 1.1091 1.1034 1.0995 1.1021 1.5271 1.1081 1.1067 1.0959 1.0957 1.0955 1.4906 1.4867 1.1011 1.1021 1.1006 1.0987 1.1124 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 7 8 1 1 1 9 9 17 1 1 1 2 2 19 1 1 1 3 3 21 6 6 6 11 11 23 1 1 1 25 25 26 9 9 9 12 12 28 11 11 11 30 30 31 2 2 4 3 3 5 13 13 13 33 33 34 14 14 14 36 36 37 1 1 1 1 1 1 2 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 8 10 8 10 10 13 14 9 17 18 17 18 18 2 19 20 19 20 20 3 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 4 15 15 5 16 16 33 34 35 34 35 35 36 37 38 37 38 38 109.8159 110.6392 114.2003 106.0586 109.0483 106.7227 117.672 117.9465 117.8082 105.1825 107.4208 109.8998 110.4182 105.2974 116.0715 108.9385 112.0066 109.3756 102.0466 108.0076 117.6328 111.8984 109.6772 100.4643 108.1229 108.4387 111.0033 110.6256 110.6305 109.2935 109.0156 106.1385 110.0724 113.1044 111.0627 107.5886 107.1297 107.6367 111.759 109.6008 109.8619 109.7963 109.8438 105.8054 111.5302 111.1281 111.6647 107.346 107.4751 107.4728 122.7064 109.0089 128.2809 122.2565 108.7196 129.0222 112.4921 110.4072 110.8113 107.6278 108.1142 107.1829 112.85 108.9905 111.4741 106.7092 109.0661 107.5039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 8 8 8 13 13 13 7 7 14 14 14 8 8 1 1 1 17 17 17 18 18 18 6 6 6 23 23 23 24 24 24 9 9 9 28 28 28 29 29 29 2 2 2 4 4 4 3 3 3 5 5 5 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 13 13 8 8 8 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 25 26 27 25 26 27 25 26 27 1 19 20 4 15 1 21 22 5 16 11 23 24 11 23 24 11 23 24 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 159.1414 -78.0482 33.7699 -84.12 38.6903 150.5085 36.3028 159.1132 -89.0687 -6.0642 117.8785 -122.7023 -125.642 -1.6993 117.7199 119.7659 -116.2915 3.1278 -90.9964 153.4482 33.0656 28.041 -87.5145 152.103 144.215 28.6595 -91.723 56.0292 176.4049 -62.4446 -67.2256 53.15 174.3005 178.6133 -61.011 60.1395 105.9635 -17.7525 -131.9656 3.3332 -177.3166 73.1267 -165.2192 -51.7111 7.2279 -173.2064 176.3774 -62.1114 55.2145 55.9921 177.5033 -65.1708 -59.739 61.7722 179.0981 179.3299 -58.7171 57.1349 57.0415 178.9944 -65.1535 -58.5622 63.3907 179.2428 60.1315 179.8711 -60.138 -61.7089 58.0306 178.0215 -177.6631 -57.9236 62.0673 -5.5735 114.6753 -126.7298 173.7299 -66.0213 52.5737 -24.0019 94.3558 -147.142 155.5254 -86.1169 32.3853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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= 10440 NPrTT= 51122 LenC2= 9528 LenP2D= 29667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.85D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00052 0.00203 0.00246 0.00354 0.00374 0.00408 0.00512 0.00982 0.01144 0.01234 0.02656 0.03304 0.03486 0.03544 0.03835 0.04088 0.04170 0.04743 0.04801 0.04849 0.04955 0.05062 0.05307 0.05494 0.05550 0.05563 0.05951 0.06013 0.06157 0.06479 0.07390 0.07431 0.07638 0.07771 0.07940 0.08319 0.08383 0.08807 0.10875 0.11758 0.12164 0.12239 0.12618 0.12999 0.13682 0.14802 0.15228 0.15655 0.15918 0.16002 0.16002 0.16022 0.16040 0.16040 0.16089 0.16134 0.16369 0.16728 0.16869 0.18557 0.18909 0.20718 0.21680 0.21911 0.22084 0.22521 0.23917 0.24991 0.25252 0.25465 0.26223 0.28568 0.29140 0.29704 0.30786 0.31360 0.31839 0.31894 0.32168 0.32296 0.32601 0.32682 0.32776 0.32810 0.32909 0.32962 0.33151 0.33291 0.33459 0.33491 0.33561 0.33575 0.33636 0.33765 0.33841 0.33932 0.34124 0.34154 0.34192 0.35105 0.37350 0.41318 0.51366 0.54896 0.66067 0.93319 0.99823 RFO step: Lambda=-8.63525417D-08. 1 2 3 0.00244959 0.00000396 0.00000000 0.00000358 0.00000003 0.00000003 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 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 3.61867 3.67707 3.66802 3.61803 2.83509 2.63243 2.82744 2.64991 2.37119 2.36885 2.93079 2.09216 2.09824 2.08903 2.08395 2.08529 2.09016 2.92444 2.09910 2.09349 2.08964 2.08952 2.08903 2.91764 2.09481 2.09729 2.09030 2.08952 2.09161 2.85949 2.85096 2.07905 2.08955 2.08082 2.08134 2.08929 2.07893 1.92105 1.95723 1.94318 1.84022 1.91771 1.88130 2.03640 2.03317 1.99452 1.89093 1.88464 1.90360 1.91968 1.86603 1.96262 1.91279 1.95267 1.90219 1.80978 1.92124 1.93812 1.94352 1.94107 1.81726 1.90979 1.91003 1.96491 1.92780 1.90482 1.89712 1.89362 1.87306 1.92677 1.94621 1.94380 1.88282 1.87934 1.88230 1.96818 1.89716 1.90755 1.91311 1.91465 1.85998 1.93433 1.94578 1.93880 1.88118 1.88003 1.88104 2.15148 1.93520 2.19635 2.14036 1.92962 2.21278 1.94104 1.90531 1.91318 1.89126 1.92969 1.88213 1.94008 1.87912 1.91835 1.88915 1.93038 1.90553 -3.05148 -0.92548 1.08968 -1.00877 1.11722 3.13238 1.10077 -3.05642 -1.04126 -0.33344 1.78511 -2.36198 -2.44774 -0.32920 1.80690 1.81251 -2.35213 -0.21603 -1.38823 2.87839 0.74302 0.70233 -1.31423 2.83359 2.75004 0.73348 -1.40188 1.03489 3.12763 -1.05191 -1.09798 0.99477 3.09841 -3.09481 -1.00207 1.10158 1.53484 -0.58975 -2.63576 0.01426 -3.10918 1.50827 -2.68150 -0.64108 0.09202 -3.02031 -3.10932 -0.98505 1.07021 1.05484 -3.10408 -1.04882 -0.98646 1.13782 -3.09011 -3.13514 -1.01000 1.01357 1.00645 3.13159 -1.12802 -1.02506 1.10008 3.12365 1.04279 3.13827 -1.04660 -1.07330 1.02217 3.12049 -3.10991 -1.01444 1.08388 -0.43560 1.65032 -2.57484 2.72472 -1.47254 0.58548 -0.62331 1.44302 -2.76636 2.54904 -1.66781 0.40600 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 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0.00243 0.00237 3.61859 3.67715 3.66785 3.61798 2.83508 2.63244 2.82748 2.64981 2.37122 2.36885 2.93078 2.09212 2.09823 2.08902 2.08397 2.08527 2.09018 2.92443 2.09912 2.09355 2.08965 2.08953 2.08902 2.91764 2.09480 2.09731 2.09032 2.08953 2.09161 2.85951 2.85103 2.07911 2.08953 2.08078 2.08131 2.08933 2.07895 1.92063 1.95763 1.94324 1.83998 1.91770 1.88150 2.03633 2.03329 1.99461 1.89091 1.88444 1.90358 1.91971 1.86615 1.96278 1.91275 1.95267 1.90212 1.80981 1.92115 1.93811 1.94349 1.94118 1.81721 1.90978 1.91003 1.96497 1.92775 1.90488 1.89711 1.89365 1.87294 1.92649 1.94617 1.94414 1.88277 1.87934 1.88233 1.96826 1.89717 1.90747 1.91312 1.91464 1.85996 1.93439 1.94579 1.93879 1.88115 1.88002 1.88103 2.15148 1.93513 2.19641 2.14047 1.92958 2.21271 1.94093 1.90543 1.91323 1.89103 1.92962 1.88238 1.94012 1.87910 1.91841 1.88910 1.93041 1.90546 -3.05341 -0.92740 1.08779 -1.01104 1.11497 3.13017 1.09910 -3.05808 -1.04288 -0.33425 1.78429 -2.36295 -2.44866 -0.33012 1.80583 1.81149 -2.35315 -0.21720 -1.38677 2.87996 0.74454 0.70335 -1.31311 2.83466 2.75103 0.73457 -1.40085 1.03074 3.12320 -1.05610 -1.10163 0.99083 3.09472 -3.09828 -1.00581 1.09807 1.53490 -0.58970 -2.63559 0.01446 -3.10916 1.50758 -2.68227 -0.64189 0.09208 -3.01996 -3.11070 -0.98642 1.06870 1.05344 -3.10547 -1.05034 -0.98801 1.13627 -3.09179 -3.13568 -1.01047 1.01305 1.00593 3.13114 -1.12852 -1.02545 1.09976 3.12327 1.04288 3.13835 -1.04653 -1.07329 1.02218 3.12048 -3.10988 -1.01441 1.08389 -0.43937 1.64627 -2.57849 2.72076 -1.47678 0.58164 -0.62114 1.44514 -2.76429 2.55152 -1.66539 0.40837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000014 0.009404 0.002450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.110829e-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 1 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 15 16 16 16 6 7 8 10 7 13 8 14 13 14 9 17 18 19 20 21 22 11 23 24 25 26 27 12 28 29 30 31 32 15 16 33 34 35 36 37 38 1.9149 1.9458 1.941 1.9146 1.5003 1.393 1.4962 1.4023 1.2548 1.2535 1.5509 1.1071 1.1103 1.1055 1.1028 1.1035 1.1061 1.5475 1.1108 1.1078 1.1058 1.1057 1.1055 1.5439 1.1085 1.1098 1.1061 1.1057 1.1068 1.5132 1.5087 1.1002 1.1057 1.1011 1.1014 1.1056 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 7 7 8 7 8 1 1 1 9 9 17 1 1 1 2 2 19 1 1 1 3 3 21 6 6 6 11 11 23 1 1 1 25 25 26 9 9 9 12 12 28 11 11 11 30 30 31 2 2 4 3 3 5 13 13 13 33 33 34 14 14 14 36 36 37 1 1 1 1 1 1 2 3 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 8 10 8 10 10 13 14 9 17 18 17 18 18 2 19 20 19 20 20 3 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 4 15 15 5 16 16 33 34 35 34 35 35 36 37 38 37 38 38 110.0681 112.1409 111.3359 105.437 109.8767 107.7904 116.6772 116.4919 114.2777 108.3424 107.9817 109.0682 109.9897 106.9155 112.4498 109.5947 111.8795 108.9875 103.6926 110.0792 111.0462 111.3558 111.2152 104.1216 109.4229 109.4366 112.5809 110.4546 109.1381 108.6967 108.4963 107.3182 110.396 111.5096 111.3718 107.8776 107.6782 107.8479 112.7685 108.6992 109.2946 109.6132 109.7011 106.5688 110.8291 111.4851 111.0853 107.7839 107.7177 107.7755 123.2707 110.8786 125.8416 122.6338 110.5592 126.7829 111.2133 109.1663 109.6172 108.3613 110.5629 107.8383 111.1582 107.6656 109.9131 108.2401 110.6029 109.1787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 8 8 8 13 13 13 7 7 14 14 14 8 8 1 1 1 17 17 17 18 18 18 6 6 6 23 23 23 24 24 24 9 9 9 28 28 28 29 29 29 2 2 2 4 4 4 3 3 3 5 5 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 13 13 8 8 8 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 25 26 27 25 26 27 25 26 27 1 19 20 4 15 1 21 22 5 16 11 23 24 11 23 24 11 23 24 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 -174.8367 -53.0262 62.4339 -57.7983 64.0122 179.4724 63.0697 -175.1197 -59.6596 -19.1046 102.2792 -135.3318 -140.2453 -18.8616 103.5275 103.8494 -134.7669 -12.3778 -79.54 164.9196 42.5721 40.2404 -75.3 162.3525 157.5659 42.0255 -80.322 59.2947 179.2001 -60.2701 -62.9095 56.996 177.5257 -177.3196 -57.4141 63.1156 87.9396 -33.7902 -151.0178 0.8172 -178.1427 86.4174 -153.6387 -36.7313 5.2726 -173.0511 -178.151 -56.4392 61.3183 60.4377 -177.8504 -60.0929 -56.5197 65.1922 -177.0504 -179.6303 -57.869 58.0734 57.6654 179.4267 -64.6308 -58.7315 63.0298 178.9722 59.7475 179.8094 -59.9659 -61.4957 58.5661 178.7909 -178.185 -58.1231 62.1016 -24.9578 94.5566 -147.5274 156.115 -84.3706 33.5454 -35.7131 82.6787 -158.5007 146.0495 -95.5587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.2007999999999 AuxInfo=1/0/N:12,15,16,10,11,9,6,7,8,13,14,4,5,2,3,1/E:(2,3)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:38SiOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s1s3;s6;s1;s9;s11;s2s4;s3s5;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.880439 0.000000 2.901607 4.216019 0.000000 3.994604 2.267254 3.596524 0.000000 3.463635 4.368506 2.269231 3.625299 0.000000 1.861451 3.225304 3.920369 4.356112 3.270225 0.000000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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4.143929 2.548333 1.787115 0.000000 2.522703 3.923203 5.254601 5.660809 6.016211 3.368644 3.386147 4.084926 3.986254 1.105787 5.187297 6.174602 5.086060 6.045556 5.908563 7.231271 4.344837 3.164396 4.376543 3.212375 4.230110 4.501609 3.472543 4.596882 0.000000 2.537846 4.463613 4.543926 5.907552 5.814441 4.124290 3.353483 3.303346 4.680149 1.105726 6.128765 7.009281 5.612687 5.629810 6.744524 6.812956 4.956285 4.342622 4.038414 3.025801 3.001888 3.843430 4.232541 4.903539 1.787763 0.000000 2.535795 4.987235 4.782994 6.169978 5.319093 3.391923 4.128784 3.350500 3.400852 1.105469 4.782915 5.442901 5.925967 5.530710 6.943401 6.914320 4.403474 3.664847 4.861192 4.198522 3.448683 3.396200 2.687018 3.688795 1.785287 1.787168 0.000000 4.606866 5.570393 5.552819 5.079570 3.858405 2.792152 5.793643 5.244135 2.173413 5.697217 1.108528 2.182112 5.203496 4.836376 5.552030 5.772315 2.577815 3.106072 6.147669 6.724646 6.302242 4.853937 3.085818 2.507583 5.860334 6.718369 5.548651 0.000000 4.596858 5.515339 6.361857 5.752270 5.130679 2.803651 5.839987 5.718785 2.182127 5.158663 1.109838 2.184223 5.495147 5.981568 5.678053 7.050446 3.153341 2.571614 6.481188 6.572679 6.656567 5.423269 2.532659 3.087905 5.037170 6.258308 4.956898 1.778271 0.000000 5.629127 7.482022 6.358779 7.113140 4.524090 4.277501 7.297469 5.738144 2.837392 6.242141 2.195876 1.106142 7.356271 5.726905 7.936528 6.913616 4.458461 4.811213 7.634230 8.122933 6.632663 4.919176 3.151047 2.604475 6.611812 7.188836 5.653927 2.542053 3.108478 0.000000 6.443131 7.805524 7.585250 7.587897 5.785453 4.775544 7.937993 6.987763 3.538742 6.979837 2.203848 1.105725 7.623946 6.931458 7.872678 8.001489 4.942034 4.932431 8.408829 8.743966 7.929238 6.329856 3.808284 3.808276 7.080515 8.029440 6.474306 2.532896 2.532108 1.786982 0.000000 5.620536 7.444796 7.078532 7.614755 5.652652 4.287051 7.336223 6.174400 2.843327 5.749925 2.199642 1.106832 7.571364 6.726363 8.032279 8.017760 4.819164 4.486784 7.908156 7.998244 6.968347 5.480235 2.604968 3.166594 5.889769 6.755774 5.067010 3.109482 2.552182 1.787123 1.787445 0.000000 5.162290 2.474388 6.456419 3.315983 6.858060 4.817218 3.963355 6.640844 6.261063 6.223633 6.567295 8.103728 2.169077 6.546471 1.100188 6.657661 4.498618 4.238359 4.374360 4.339612 7.268887 7.350853 6.797804 6.910104 5.818114 6.745004 7.086045 6.309600 6.166322 8.641092 8.506214 8.543166 0.000000 4.887360 2.937760 6.081434 2.955350 5.874046 3.932354 4.276782 6.267790 5.180151 6.174065 5.186174 6.694321 2.147329 5.835826 1.105741 6.030999 3.407420 3.415242 4.651839 4.987965 7.107472 6.750870 5.887391 5.820937 5.882688 6.913123 6.830687 4.768078 4.823571 7.226279 6.984813 7.270515 1.788716 0.000000 5.677666 3.272433 6.233765 2.683959 6.352393 5.143812 4.557245 6.771207 6.502768 7.133810 6.668325 8.173301 2.149645 6.006116 1.101123 5.779970 4.450742 4.853481 4.584538 5.214538 7.514887 7.408970 7.274998 6.952598 6.954848 7.682925 7.921085 6.124471 6.464658 8.561638 8.498216 8.816420 1.809389 1.783560 0.000000 5.151634 5.631851 2.518413 3.948846 3.291272 5.693738 4.937217 4.002745 6.382804 6.851920 7.284350 8.240317 5.114793 2.165331 6.404804 1.101398 5.032954 6.571654 3.983776 5.738523 4.409835 4.405327 7.156917 5.776312 7.615852 6.965661 7.286050 6.793333 7.995926 7.811099 8.985338 8.882181 7.214720 6.811641 6.398028 0.000000 4.632863 4.504320 2.817958 2.427883 3.009236 4.728807 4.251413 4.138282 5.616154 6.514287 6.299352 7.441483 3.675256 2.123856 4.804031 1.105607 3.858794 5.451621 3.446064 5.217964 4.846924 4.588934 6.523579 5.241947 7.077293 6.844514 7.030511 5.679791 6.870032 7.194384 8.073730 8.173719 5.712553 5.152212 4.733235 1.788220 0.000000 5.556768 6.080399 3.311385 4.070865 2.665988 5.487682 5.675488 4.590624 5.933947 7.369805 6.499004 7.337989 5.294537 2.148698 6.361382 1.100121 4.641871 6.384909 4.921455 6.655548 5.306453 4.661665 6.869087 5.275971 8.074810 7.728905 7.656966 5.815852 7.284286 6.845681 7.931844 8.137162 7.336103 6.513490 6.283140 1.809997 1.797716 0.000000 0.4221746 0.3297571 0.2933111 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 210 210 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 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 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= 10440 NPrTT= 51122 LenC2= 9578 LenP2D= 29794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.79D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 211 211 211 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1021.15917198279 -1021.17627303526 -0.017101052470 -1021.48794094571 -0.311667910449 -1020.45376000547 1.034180940236 -1021.57113870587 -1.117378700395 -1021.67403564393 -0.102896938061 -1021.67588414962 -0.001848505692 -1021.67594992325 -0.000065773628 -1021.67596348616 -0.000013562906 -1021.67597004032 -0.000006554165 -1021.67610396269 -0.000133922373 -1021.67610432315 -0.000000360455 -1021.67610426861 0.000000054538 -1021.67610437794 -0.000000109334 -1021.67610439524 -0.000000017300 -1021.67610439545 -0.000000000206 -1021.67610439547 -0.000000000019 -1021.67610439544 0.000000000030 -1021.67610440 18 1.018079895954e+03 -5.062397740657e+03 1.692002299188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.00405130e-02 8.13833960e-01 -4.25788775e-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 14 8 8 8 8 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 1 1 1 1 0.009876153 -0.008962960 0.001663871 -0.013248467 0.015287679 -0.003545698 0.014819652 0.001695014 -0.011439066 0.015044277 -0.059694868 -0.002853680 -0.044498934 0.020868359 0.044085837 0.009113179 -0.002168644 0.022035715 0.016193485 -0.003704335 -0.017603303 -0.014105634 -0.009881385 -0.014599672 -0.001539807 0.000306789 0.000841599 -0.006963069 0.010652284 -0.009368159 -0.000496906 -0.001420770 0.000162462 -0.003418220 0.000809183 0.004292802 -0.006791966 0.046501271 0.009692341 0.037106649 -0.022506884 -0.031078396 0.004839416 0.009313754 0.016179182 0.018238860 -0.008433309 0.010626091 -0.003571793 0.009226978 -0.005565486 -0.004175188 -0.001838476 -0.001218015 -0.001500265 0.005471434 0.000997660 -0.004321774 -0.003545078 -0.002841022 -0.004603909 0.005404860 0.001742200 -0.000151264 0.002060558 -0.001645420 -0.000270148 0.001011640 -0.000357989 -0.000729087 -0.000888947 0.000225209 -0.000232282 0.002230641 -0.000920628 0.002279157 -0.001492478 -0.002327794 -0.002457785 -0.000044783 -0.001397921 0.000651760 -0.000878136 -0.001078454 0.001506080 0.001476907 -0.000752994 -0.002888067 -0.005428006 -0.003033857 -0.003358151 0.001332347 0.005985508 -0.000470128 0.005915289 -0.004147922 -0.000826854 -0.001712920 -0.002832526 -0.000511040 -0.002651830 0.001050306 0.001959273 -0.002576531 0.000507791 -0.002591080 0.000318885 -0.002856714 -0.005568335 -0.001146188 -0.001302531 -0.002337786 -0.000907343 0.002678672 0.059694868 0.012450081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.69379152580 -1021.69384474356 -0.000053217759 -1021.69386601937 -0.000021275806 -1021.69386083175 0.000005187617 -1021.69386694673 -0.000006114982 -1021.69386697656 -0.000000029829 -1021.69386703485 -0.000000058293 -1021.69386703683 -0.000000001978 -1021.69386703693 -0.000000000097 -1021.69386703701 -0.000000000081 -1021.69386704 10 1.017187234934e+03 -5.052720396473e+03 1.687756164329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.02737 0.35309 0.30182 0.13659 0.31857 0.36526 0.01434 -0.78470 -0.08961 1.39940 -1.02457 -0.19244 -0.12902 -0.52730 0.10121 0.08941 -0.42793 -0.18398 0.08563 0.06952 0.00495 0.09733 0.24584 0.28589 0.07000 0.01871 -0.08061 0.08325 -0.12311 0.03961 -0.00834 0.00702 -0.02348 0.02958 -0.07729 -0.00079 -0.01128 0.00055 -0.01030 0.01049 0.06593 -0.11935 -0.01925 -0.00929 0.00063 -0.00474 -0.01065 -0.02851 -0.00374 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 0.74956 1.22053 0.89673 1.08405 0.80991 0.30386 1.97359 1.97391 1.97619 0.01062 0.01062 0.00939 0.43341 0.43232 0.45879 0.10482 0.11185 0.13669 1.13244 0.85927 0.95420 0.89125 1.22370 1.19158 0.98958 0.45234 0.39072 0.15872 1.13244 0.85927 0.95308 0.89369 1.19701 1.14333 1.06454 0.40604 0.36823 0.23445 1.13250 0.85919 0.97063 0.86712 1.04454 1.05122 1.28887 0.38697 0.21333 0.44974 1.13252 0.85918 0.97314 0.86468 1.05656 1.11040 1.21289 0.25043 0.38950 0.41500 1.17423 0.81428 0.69870 0.81003 0.86761 0.90913 0.91968 0.12029 0.22986 0.26813 1.17436 0.81416 0.71788 0.83030 0.96563 0.89649 0.74959 0.24514 0.17192 0.11045 1.17436 0.81420 0.72009 0.81113 0.87637 0.85885 0.87653 0.18052 0.16515 0.18565 1.17431 0.81422 0.72182 0.62867 0.84482 0.92728 0.87516 0.04847 0.17802 0.11347 1.17416 0.81443 0.70312 0.83072 0.91219 0.91771 0.92097 0.24069 0.25579 0.25992 1.17432 0.81425 0.72509 0.60997 0.86048 0.91046 0.87494 0.05743 0.18088 0.13956 1.17426 0.81436 0.72501 0.68481 0.86714 0.91727 0.91461 0.14124 0.23324 0.22633 1.17468 0.81403 0.81449 0.21378 0.73101 0.86614 0.82830 0.14226 0.05267 0.05200 1.17471 0.81404 0.81668 0.21507 0.86058 0.77721 0.77807 0.06470 0.10556 0.07819 1.17417 0.81435 0.72788 0.71270 0.93058 0.91562 0.89922 0.21258 0.18808 0.17765 1.17415 0.81433 0.72578 0.72529 0.90545 0.91736 0.92865 0.18555 0.19279 0.19981 0.50591 0.23538 0.50605 0.27193 0.50200 0.22437 0.51038 0.24711 0.51016 0.24771 0.50359 0.24049 0.51427 0.30515 0.51116 0.25814 0.50173 0.25329 0.50334 0.26135 0.50238 0.25442 0.51324 0.28233 0.51422 0.30162 0.51045 0.27260 0.51139 0.27413 0.51109 0.28475 0.50546 0.24462 0.50201 0.24687 0.50429 0.24997 0.50536 0.25660 0.49697 0.20734 0.50563 0.25909 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 Si O O O O 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 H H H H 1.303168 -0.243811 -0.252070 -0.264110 -0.264283 -0.811939 -0.675921 -0.662848 -0.326228 -1.029704 -0.347401 -0.698266 0.310621 0.315196 -0.752839 -0.769165 0.258708 0.222016 0.273632 0.242510 0.242126 0.255921 0.180573 0.230701 0.244979 0.235313 0.243194 0.204428 0.184160 0.216944 0.214475 0.204153 0.249918 0.251118 0.245737 0.238031 0.295688 0.235274 0.00000 4.66744194e-01 8.03672357e-01 -4.93202393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1863 2.0427 -1.2536 2.6743 -106.8011 -104.4159 -98.7366 -1.2772 4.5952 3.1712 -3.4832 -1.0980 4.5813 -1.2772 4.5952 3.1712 93.8603 -25.3543 1.5317 38.9750 8.9773 3.9634 36.1466 5.7468 13.3373 2.3865 -2947.8159 -1852.9763 -1494.4518 134.2003 95.3307 75.7139 -62.6230 51.8066 -18.6870 -821.3905 -709.4442 -579.5177 14.5134 41.2431 66.4153 0 -1021.693867 8.821E-9 1.995E-5 -2.5897064,-0.8163553,3.4060617,-0.9495796,3.4163826,2.3576887 C01 [X(C11H22O4Si1)] 0.4667442 0.8036724 -0.4932024 @ -0.000055031 -0.000000259 -0.000056120 -0.000007666 -0.000002704 0.000004950 -0.000063122 -0.000016017 0.000048015 0.000002751 -0.000000783 -0.000000519 0.000024722 0.000006836 0.000008870 0.000097727 0.000026615 0.000056602 0.000014652 -0.000023587 0.000022105 0.000033684 -0.000026682 0.000005365 -0.000012920 0.000016033 0.000015675 -0.000033108 -0.000014691 0.000018338 0.000000674 -0.000007788 -0.000009881 0.000008045 0.000011569 0.000001072 0.000014286 0.000031358 -0.000022584 -0.000024083 0.000008181 -0.000032696 -0.000016399 -0.000006043 0.000001601 0.000020439 -0.000011986 0.000008351 -0.000021153 -0.000005884 -0.000008313 -0.000011413 0.000001476 -0.000035629 -0.000000901 -0.000003139 0.000011766 0.000004105 -0.000014414 -0.000010683 0.000012149 -0.000010425 0.000021631 -0.000011454 -0.000010783 0.000011492 -0.000000946 0.000007803 -0.000007674 -0.000003909 -0.000001570 -0.000010542 0.000000364 -0.000014364 -0.000004678 0.000010512 -0.000010378 -0.000004288 0.000006567 -0.000018957 -0.000015623 -0.000001734 0.000014422 -0.000002702 0.000007826 0.000015301 -0.000007931 -0.000002705 0.000013586 0.000004751 0.000006974 0.000015083 -0.000003702 0.000005800 0.000007622 -0.000002520 0.000010567 0.000006269 -0.000015513 0.000007882 0.000007175 -0.000018535 0.000005704 0.000005715 -0.000015257 -0.000008676 -0.000001014 0.000016197 -0.000010200 0.000002691 0.000015093 -0.000010013 0.000003736 0.000013517 224.2007999999999 AuxInfo=1/0/N:12,15,16,10,11,9,6,7,8,13,14,4,5,2,3,1/E:(2,3)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:38SiOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s1s3;s6;s1;s9;s11;s2s4;s3s5;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000262881 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H22O4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.2007999999999 0 1 AuxInfo=1/0/N:12,15,16,10,11,9,6,7,8,13,14,4,5,2,3,1/E:(2,3)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:38SiOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s1s3;s6;s1;s9;s11;s2s4;s3s5;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4328.inp" -scrdir="/scratch/" chk=000262881-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 000262881 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 28 16 16 16 16 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 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000413 0.000079 0.072175 0.028019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.001773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.0831146155 212 484 212 67 67 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 0 224.2007999999999 AuxInfo=1/0/N:12,15,16,10,11,9,6,7,8,13,14,4,5,2,3,1/E:(2,3)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:38SiOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s1s3;s6;s1;s9;s11;s2s4;s3s5;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875165 0.000000 2.844676 4.313266 0.000000 3.665908 2.330837 3.563486 0.000000 3.645400 5.187513 2.331003 3.962481 0.000000 1.914919 3.245043 3.799610 3.576888 3.380580 0.000000 1.945819 1.500265 3.232193 2.770377 4.607130 3.163896 0.000000 1.941030 4.315754 1.496218 4.268942 2.762442 3.199408 3.092648 0.000000 2.917944 4.791054 4.456325 4.927320 3.447434 1.550906 4.566841 3.647963 0.000000 1.914577 4.050497 4.400382 5.446173 5.268724 3.162332 3.159920 3.115139 3.667759 0.000000 4.321364 5.630604 5.696067 5.557140 4.238016 2.577486 5.738468 5.094815 1.547549 5.068855 0.000000 5.490552 7.120771 6.666822 6.992923 4.999328 3.957971 7.097098 5.970343 2.574505 5.984583 1.543949 0.000000 3.584987 1.393020 4.338893 1.254782 4.820482 3.447886 2.463306 4.706444 4.944336 5.109926 5.535791 7.053519 0.000000 3.538114 4.755485 1.402270 3.408377 1.253541 3.783914 4.038944 2.465123 4.260053 5.269894 5.209207 6.125982 4.396800 0.000000 4.821896 2.394298 5.807393 2.467337 5.986498 4.288872 3.791457 6.125224 5.698035 6.154900 5.948547 7.482994 1.513177 5.713898 0.000000 4.715730 5.196866 2.393382 3.341964 2.472293 4.921815 4.678569 3.781713 5.567823 6.527087 6.336283 7.310903 4.545467 1.508662 5.761982 0.000000 2.495391 3.168303 3.562011 2.797434 2.867789 1.107124 3.274933 3.413248 2.180122 4.096386 2.818789 4.250007 2.916656 3.231004 3.758989 4.155251 0.000000 2.492500 3.036951 4.741913 3.856179 4.443276 1.110344 3.350688 4.132888 2.194433 3.334781 2.803526 4.250185 3.366392 4.786551 3.884062 5.801630 1.781554 0.000000 2.539891 2.133561 2.638899 2.430451 4.299966 3.736181 1.105470 2.987397 5.073466 3.971604 6.239402 7.568599 2.579990 3.476467 4.045294 3.867496 3.585356 4.128570 0.000000 2.569363 2.061595 4.004341 3.745188 5.596736 3.997975 1.102777 3.701386 5.333674 3.120271 6.556593 7.877737 3.275217 4.992037 4.425105 5.618823 4.278908 4.035559 1.809766 0.000000 2.558373 4.838659 2.064463 5.027533 3.744473 4.136921 3.432216 1.103488 4.573167 3.188788 6.072999 6.878100 5.406446 3.292988 6.860905 4.443371 4.447580 4.969312 3.286665 3.746698 0.000000 2.558279 5.140171 2.136048 4.938427 2.435145 3.301129 4.054896 1.106067 3.256603 3.509638 4.652854 5.289998 5.426101 2.600495 6.763714 4.068211 3.555193 4.331779 4.015979 4.703777 1.803709 0.000000 3.091110 5.222727 5.003539 5.743666 4.301758 2.200740 4.883042 3.914309 1.110798 3.205166 2.175056 2.790556 5.627100 5.045069 6.379773 6.434321 3.106157 2.576212 5.522311 5.463479 4.650910 3.497405 0.000000 3.112320 5.270285 3.926750 5.053039 2.656668 2.181550 4.824030 3.194437 1.107828 4.030637 2.170245 2.794722 5.326266 3.611154 6.248064 4.992052 2.505485 3.102638 5.122041 5.644749 4.143930 2.548333 1.787115 0.000000 2.522702 3.923204 5.254601 5.660808 6.016211 3.368645 3.386147 4.084925 3.986254 1.105787 5.187296 6.174602 5.086061 6.045556 5.908563 7.231271 4.344836 3.164395 4.376544 3.212375 4.230110 4.501608 3.472542 4.596881 0.000000 2.537846 4.463614 4.543926 5.907552 5.814441 4.124291 3.353483 3.303346 4.680150 1.105726 6.128764 7.009282 5.612688 5.629810 6.744525 6.812957 4.956285 4.342623 4.038415 3.025802 3.001888 3.843430 4.232540 4.903539 1.787763 0.000000 2.535795 4.987236 4.782994 6.169977 5.319093 3.391924 4.128784 3.350500 3.400852 1.105470 4.782914 5.442901 5.925967 5.530710 6.943400 6.914320 4.403474 3.664847 4.861192 4.198523 3.448683 3.396200 2.687017 3.688795 1.785287 1.787168 0.000000 4.606866 5.570394 5.552819 5.079570 3.858405 2.792152 5.793643 5.244135 2.173412 5.697217 1.108528 2.182112 5.203496 4.836376 5.552030 5.772315 2.577815 3.106072 6.147669 6.724646 6.302242 4.853937 3.085818 2.507582 5.860333 6.718369 5.548651 0.000000 4.596858 5.515340 6.361857 5.752270 5.130680 2.803651 5.839987 5.718786 2.182127 5.158663 1.109838 2.184223 5.495148 5.981569 5.678053 7.050447 3.153342 2.571615 6.481189 6.572680 6.656568 5.423269 2.532659 3.087906 5.037170 6.258309 4.956899 1.778272 0.000000 5.629126 7.482022 6.358779 7.113140 4.524090 4.277501 7.297469 5.738144 2.837392 6.242140 2.195876 1.106142 7.356271 5.726905 7.936528 6.913616 4.458461 4.811213 7.634230 8.122933 6.632664 4.919175 3.151048 2.604474 6.611811 7.188836 5.653926 2.542053 3.108478 0.000000 6.443130 7.805524 7.585250 7.587897 5.785453 4.775543 7.937992 6.987763 3.538742 6.979836 2.203848 1.105725 7.623945 6.931458 7.872677 8.001489 4.942034 4.932431 8.408828 8.743966 7.929239 6.329855 3.808283 3.808276 7.080514 8.029439 6.474306 2.532896 2.532107 1.786983 0.000000 5.620537 7.444797 7.078533 7.614755 5.652652 4.287052 7.336224 6.174400 2.843327 5.749925 2.199642 1.106831 7.571365 6.726364 8.032279 8.017760 4.819165 4.486785 7.908157 7.998244 6.968348 5.480236 2.604968 3.166595 5.889770 6.755775 5.067009 3.109482 2.552183 1.787123 1.787444 0.000000 5.162289 2.474387 6.456418 3.315983 6.858060 4.817218 3.963355 6.640843 6.261062 6.223633 6.567294 8.103728 2.169076 6.546470 1.100188 6.657661 4.498618 4.238359 4.374359 4.339612 7.268887 7.350852 6.797803 6.910104 5.818114 6.745004 7.086045 6.309600 6.166322 8.641092 8.506213 8.543166 0.000000 4.887359 2.937759 6.081433 2.955350 5.874047 3.932354 4.276781 6.267790 5.180151 6.174065 5.186174 6.694321 2.147328 5.835826 1.105740 6.030999 3.407420 3.415242 4.651838 4.987965 7.107472 6.750870 5.887391 5.820937 5.882688 6.913123 6.830687 4.768078 4.823572 7.226279 6.984812 7.270516 1.788716 0.000000 5.677666 3.272433 6.233765 2.683960 6.352394 5.143812 4.557245 6.771208 6.502768 7.133810 6.668324 8.173301 2.149645 6.006116 1.101123 5.779971 4.450742 4.853481 4.584538 5.214538 7.514888 7.408970 7.274997 6.952598 6.954848 7.682926 7.921085 6.124471 6.464658 8.561638 8.498215 8.816420 1.809389 1.783559 0.000000 5.151634 5.631851 2.518414 3.948846 3.291273 5.693738 4.937218 4.002746 6.382804 6.851920 7.284350 8.240318 5.114793 2.165331 6.404804 1.101398 5.032954 6.571654 3.983775 5.738523 4.409835 4.405328 7.156918 5.776313 7.615852 6.965662 7.286050 6.793333 7.995926 7.811099 8.985338 8.882182 7.214720 6.811641 6.398028 0.000000 4.632863 4.504321 2.817959 2.427883 3.009236 4.728807 4.251413 4.138282 5.616154 6.514287 6.299352 7.441483 3.675257 2.123856 4.804031 1.105606 3.858794 5.451621 3.446064 5.217965 4.846924 4.588934 6.523579 5.241948 7.077293 6.844515 7.030511 5.679791 6.870033 7.194384 8.073730 8.173719 5.712553 5.152212 4.733235 1.788220 0.000000 5.556768 6.080400 3.311386 4.070865 2.665988 5.487682 5.675488 4.590625 5.933947 7.369806 6.499004 7.337990 5.294537 2.148698 6.361382 1.100121 4.641871 6.384909 4.921455 6.655548 5.306454 4.661666 6.869088 5.275972 8.074810 7.728906 7.656966 5.815852 7.284287 6.845682 7.931844 8.137163 7.336103 6.513490 6.283141 1.809997 1.797715 0.000000 C11H22O4Si 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 0 224.2007999999999 AuxInfo=1/0/N:12,15,16,10,11,9,6,7,8,13,14,4,5,2,3,1/E:(2,3)(8,9)(10,11)(12,13)(14,15)/CRV:10.3,11.3,12.1,13.1/rA:38SiOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s2;s1s3;s6;s1;s9;s11;s2s4;s3s5;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4221746 0.3297571 0.2933110 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= 10440 NPrTT= 51122 LenC2= 9578 LenP2D= 29794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.79D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1021.17512485397 -1021.09566946012 0.079455393846 -1021.44104724209 -0.345377781971 -1020.61679939755 0.824247844546 -1021.63437296689 -1.017573569343 -1021.69063138271 -0.056258415815 -1021.69385254655 -0.003221163847 -1021.69393861386 -0.000086067309 -1021.69394842400 -0.000009810140 -1021.69395670405 -0.000008280050 -1021.69373349098 0.000223213068 -1021.69373410238 -0.000000611395 -1021.69373400162 0.000000100758 -1021.69373415586 -0.000000154243 -1021.69373418220 -0.000000026337 -1021.69373418288 -0.000000000677 -1021.69373418291 -0.000000000028 -1021.69373418291 -0.000000000004 -1021.69373418 18 1.017187907452e+03 -5.052721124117e+03 1.687756367867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737087. 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= 22578 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= 9.72D-15 1.00D-09 XBig12= 1.83D+02 3.19D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 8.34D+01 2.21D+00. 114 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 1.68D-01 3.84D-02. 114 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 5.26D-05 9.47D-04. 59 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 3.87D-09 6.43D-06. 3 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 3.07D-13 6.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 518 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.983 2.711 146.953 -2.394 -4.162 162.315 243.975 6.464 244.013 6.120 -18.450 272.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2660.500S Wed Mar 7 04:08:22 2018 -65.44414 -18.81014 -18.79957 -18.76139 -18.75113 -10.03214 -10.02066 -9.93610 -9.93523 -9.91007 -9.89173 -9.88395 -9.88117 -9.88060 -9.87618 -9.87291 -5.06599 -3.47688 -3.47632 -3.47565 -1.00749 -0.99641 -0.92954 -0.91906 -0.70752 -0.69838 -0.68664 -0.65196 -0.63457 -0.62325 -0.61751 -0.55655 -0.50910 -0.50506 -0.49706 -0.44637 -0.43745 -0.43208 -0.42230 -0.41351 -0.41068 -0.40864 -0.39756 -0.37457 -0.37118 -0.36850 -0.36413 -0.36118 -0.35828 -0.35147 -0.34939 -0.34537 -0.33995 -0.33062 -0.30883 -0.30417 -0.30105 -0.29713 -0.29346 -0.28548 -0.28112 -0.26964 -0.25195 -0.23756 -0.23185 -0.22781 -0.21950 -0.04742 -0.03494 0.01439 0.02096 0.05419 0.06091 0.07748 0.09392 0.10280 0.11003 0.11594 0.11961 0.12819 0.13336 0.13374 0.13691 0.14094 0.14768 0.15073 0.15558 0.15875 0.16483 0.16782 0.17415 0.17522 0.17889 0.18266 0.18704 0.19044 0.19270 0.19928 0.20863 0.21397 0.22243 0.22845 0.23350 0.23720 0.23996 0.24777 0.25563 0.26036 0.26851 0.27031 0.27614 0.28254 0.28756 0.28971 0.29440 0.30225 0.30833 0.32742 0.32780 0.34141 0.34882 0.37042 0.37847 0.38651 0.39527 0.40811 0.41384 0.41590 0.43443 0.44139 0.45430 0.46461 0.48289 0.49596 0.50093 0.51362 0.52780 0.54009 0.56050 0.57334 0.58795 0.62158 0.64710 0.65976 0.67308 0.71570 0.72327 0.75222 0.77579 0.79995 0.82784 0.84032 0.86271 0.86959 0.87366 0.88911 0.89381 0.91546 0.92475 0.94532 0.95577 0.97586 0.99915 1.00998 1.02293 1.03019 1.04600 1.06085 1.06818 1.08118 1.08764 1.09197 1.09712 1.11451 1.12509 1.13423 1.13814 1.15802 1.17396 1.19145 1.20492 1.22737 1.24521 1.25070 1.27504 1.29564 1.33632 1.46530 1.65019 1.66825 1.69848 1.72916 5.03194 5.05451 5.09283 5.64257 22.36630 22.37558 22.52751 22.56097 22.56846 22.59930 22.60502 22.62295 22.63094 22.66673 22.69244 41.49205 41.50809 41.53787 41.54399 143.00417 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 Si O O O O 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 H H H H 1.303516 -0.243887 -0.252139 -0.264111 -0.264389 -0.811979 -0.675880 -0.662859 -0.326253 -1.029774 -0.347320 -0.698317 0.310658 0.315439 -0.752765 -0.769216 0.258677 0.222029 0.273532 0.242439 0.242159 0.255917 0.180561 0.230705 0.244979 0.235318 0.243179 0.204414 0.184157 0.216951 0.214475 0.204162 0.249896 0.251075 0.245696 0.238022 0.295668 0.235266 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 Si O O O O C C C C C C C C C C C 1.303516 -0.243887 -0.252139 -0.264111 -0.264389 -0.331274 -0.159909 -0.164783 0.085013 -0.306298 0.041251 -0.062729 0.310658 0.315439 -0.006098 -0.000260 0.00000 3.28242525e-01 -7.76501129e-01 6.28859427e-01 1.57982830e+02 2.71069678e+00 1.46952845e+02 -2.39370935e+00 -4.16248798e+00 1.62314894e+02 -14.1883 -10.4869 0.0002 0.0008 0.0009 2.5508 25.3649 30.7559 38.7547 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 24.7379 30.5747 38.7286 42.6718 46.2770 54.8650 75.1151 83.6436 88.4139 100.0895 120.8011 135.5507 144.3466 147.8297 149.1829 160.6992 191.2070 198.0535 229.7988 269.5727 284.1274 288.1849 320.9737 329.6026 396.8143 430.5338 440.8797 556.3587 567.0113 599.0402 608.0868 614.3283 659.8055 675.3807 695.4007 730.9116 738.5705 763.7035 776.5637 807.5197 828.0199 864.7478 876.6968 890.9522 899.9639 945.2620 947.5235 1005.5300 1008.4476 1015.8020 1040.9885 1044.2218 1054.5258 1065.8589 1089.4585 1192.4133 1202.9963 1205.8470 1209.4317 1220.6795 1241.6966 1271.1257 1273.6362 1284.4809 1296.2157 1299.1407 1304.7757 1346.1224 1383.3531 1384.7375 1387.2942 1417.2404 1428.6484 1433.4416 1450.8568 1452.0784 1454.5566 1454.8488 1456.2987 1463.5541 1465.0296 1472.7908 1477.0169 1484.9634 1634.6070 1644.3586 2955.4084 2964.3991 2970.7751 2971.3816 2980.6033 3004.2820 3004.8427 3007.0483 3010.5417 3016.6450 3028.2223 3048.2341 3067.5181 3071.3320 3083.3588 3084.0962 3090.0893 3098.8572 3099.8000 3100.8199 3138.8691 3139.7304 3.8649 1.1518 3.7356 1.6998 3.3353 3.9028 6.3670 5.1170 3.9520 3.3788 2.1888 1.2761 1.3929 1.8150 2.3457 4.0059 3.0869 2.3370 1.2121 3.5464 2.4631 2.7242 4.1460 4.4424 2.9750 3.4805 3.8327 3.3653 3.4268 3.6872 3.7800 4.3996 3.2339 2.0410 1.6558 2.9473 1.2188 2.7349 2.8401 1.7511 2.0045 1.6479 1.6949 1.7933 1.4281 5.9028 5.4364 1.9439 1.9542 3.7981 1.1813 1.6358 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