Gaussian 09 GINC-KIMIK2034 CBGUSER 000259630 EM64L-G09RevD.01 20-Feb-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 176.20259999999996 0 1 AuxInfo=1/0/N:11,12,13,10,7,8,9,6,3,4,5,2,1/E:(1,2,3)(5,6,7)(9,10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:33SiOCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1799.inp" -scrdir="/scratch/" chk=000259630.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 000259630 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 28 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 27.9769284 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 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 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 2 3 4 5 6 7 14 15 8 16 17 9 18 19 10 20 21 11 22 12 23 13 24 25 26 27 28 29 30 31 32 33 1.5651 1.8776 1.8767 1.878 1.405 1.4884 1.1178 1.112 1.4876 1.121 1.112 1.4875 1.1143 1.1177 1.5208 1.1092 1.11 1.3358 1.095 1.3355 1.0945 1.3356 1.0953 1.0951 1.0983 1.099 1.0768 1.0853 1.0766 1.0849 1.0774 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 14 1 1 1 8 8 16 1 1 1 9 9 18 2 2 2 10 10 20 3 3 11 4 4 12 5 5 13 6 6 6 25 25 26 7 7 28 8 8 30 9 9 32 1 1 1 1 1 1 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 3 4 5 4 5 5 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 22 12 23 23 13 24 24 25 26 27 26 27 27 28 29 29 30 31 31 32 33 33 108.444 110.4165 109.8785 110.1481 110.8257 107.1327 111.8181 106.0602 109.0442 111.7962 111.5542 106.264 113.5155 104.0357 109.3261 111.7078 111.2151 106.5932 113.2677 108.1183 105.6224 111.8058 111.181 106.426 108.9375 106.0992 106.0643 112.4288 112.5729 110.3193 124.4206 114.9573 120.6185 124.3779 114.8646 120.7557 124.3781 115.0191 120.6008 111.4936 111.3997 111.2756 107.9731 108.0118 106.4668 123.5407 123.2565 113.2023 123.5509 123.2761 113.1692 123.2049 123.7477 113.0472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 1 1 2 2 6 6 13 13 -1 -2 179.1426 estimate D2E/DX2|estimate D2E/DX2 178.9522 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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 14 14 15 15 1 1 16 16 17 17 1 1 18 18 19 19 2 2 2 20 20 20 21 21 21 3 3 22 22 4 4 23 23 5 5 24 24 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 20 21 10 20 21 10 20 21 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 11 22 11 22 11 22 12 23 12 23 12 23 13 24 13 24 13 24 25 26 27 25 26 27 25 26 27 28 29 28 29 30 31 30 31 32 33 32 33 37.7624 159.3751 -83.3047 -83.1551 38.4576 155.7778 158.6558 -79.7316 37.5886 173.2219 -64.6748 49.3848 -65.8432 56.2602 170.3197 52.5346 174.638 -71.3025 57.4624 179.1013 -67.3446 -62.2837 59.3552 172.9093 177.0932 -61.2679 52.2862 -56.1701 68.3115 -178.083 63.6628 -171.8557 -58.2501 -176.1455 -51.664 61.9416 88.5068 -92.1787 -30.2458 149.0687 -149.0791 30.2353 89.6913 -90.8039 -27.5611 151.9438 -146.5247 32.9801 101.0142 -79.5042 -21.4408 158.0408 -140.2352 39.2464 178.1034 -61.1989 57.4418 60.7948 -178.5075 -59.8668 -64.5448 56.1529 174.7936 179.3781 -0.8944 0.1003 179.8278 179.5431 -1.2045 0.0659 179.3183 179.763 -0.3897 0.3087 -179.844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36378 LenC2= 7106 LenP2D= 22965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.40D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00145 0.00318 0.00495 0.00610 0.00734 0.00925 0.00986 0.01712 0.01761 0.01785 0.01896 0.02934 0.02939 0.02944 0.02947 0.02968 0.03007 0.03458 0.04141 0.04317 0.04547 0.04807 0.05079 0.05421 0.05644 0.05657 0.05826 0.05852 0.05948 0.06020 0.07273 0.08888 0.09396 0.09472 0.09586 0.12558 0.12879 0.12975 0.13680 0.14674 0.15268 0.15502 0.15971 0.15994 0.16000 0.16000 0.16001 0.16005 0.16042 0.16043 0.16138 0.16213 0.16552 0.20301 0.20457 0.20782 0.21593 0.21826 0.21928 0.22025 0.23047 0.24039 0.24293 0.30807 0.31488 0.31798 0.31846 0.32149 0.32394 0.32504 0.32794 0.32971 0.33620 0.33692 0.33801 0.33955 0.34193 0.34249 0.34276 0.34327 0.35015 0.35390 0.36285 0.36324 0.36395 0.36478 0.37770 0.40433 0.43610 0.58168 0.58192 0.59196 RFO step: Lambda=-2.92575517D-08. 1 2 3 0.00134675 0.00000119 0.00000000 0.00000072 0.00000019 0.00000019 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 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 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 3.29617 3.64983 3.62729 3.65239 2.77366 2.85605 2.09009 2.09462 2.85544 2.09090 2.09548 2.85312 2.09153 2.09660 2.90172 2.09020 2.09720 2.56949 2.08243 2.56877 2.07867 2.56912 2.08239 2.09206 2.08767 2.08617 2.07054 2.07334 2.07077 2.07420 2.07068 2.07316 1.93622 1.80254 1.92413 1.94624 1.92850 1.92285 1.95323 1.87179 1.88914 1.93532 1.93042 1.88124 1.95963 1.89663 1.86194 1.93810 1.92513 1.87909 1.98851 1.86973 1.86457 1.93348 1.92731 1.87523 1.93281 1.85295 1.93981 1.92302 1.93366 1.87919 2.19195 2.02730 2.06377 2.18873 2.01354 2.08063 2.19512 2.02349 2.06452 1.92819 1.94096 1.92154 1.89112 1.89167 1.88909 2.12001 2.12089 2.04225 2.11917 2.12357 2.04040 2.12056 2.12201 2.04060 2.53705 2.43352 0.81591 -2.98961 -1.10762 -1.28040 1.19727 3.07926 2.77126 -1.03426 0.84773 3.03418 -1.12289 0.90248 -1.25014 0.87598 2.90135 0.89467 3.02079 -1.23702 0.98173 3.13256 -1.12913 -1.09847 1.05236 3.07386 3.03668 -1.09568 0.92582 -1.30205 0.84270 2.84797 0.84450 2.98925 -1.28867 3.00288 -1.13556 0.86971 1.78352 -1.33835 -0.30569 2.85562 -2.39176 0.76955 1.97002 -1.14514 -0.15735 3.01067 -2.23908 0.92894 1.87476 -1.25513 -0.23477 2.91853 -2.31015 0.84314 3.05284 -1.12966 0.96407 1.00811 3.10880 -1.08065 -1.06957 1.03112 3.12485 -3.12254 0.02919 -0.00104 -3.13250 -3.12485 0.02717 -0.01062 3.14140 -3.12685 0.02122 0.00280 -3.13232 -0.00008 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 0.00012 -0.00012 -0.00013 -0.00009 -0.00004 0.00001 0.00001 0.00007 0.00004 -0.00002 0.00007 0.00001 0.00001 0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00009 -0.00009 0.00005 -0.00013 -0.00015 0.00024 0.00012 -0.00013 -0.00001 0.00009 -0.00004 -0.00004 0.00000 -0.00008 0.00029 -0.00011 -0.00001 -0.00009 -0.00008 0.00010 0.00013 -0.00004 -0.00010 0.00001 0.00007 0.00002 0.00000 -0.00006 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00004 -0.00009 0.00005 -0.00015 0.00002 0.00008 0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00005 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00079 0.00055 -0.00042 -0.00023 -0.00035 -0.00055 -0.00035 -0.00048 -0.00055 -0.00036 -0.00048 0.00099 0.00109 0.00098 0.00086 0.00096 0.00085 0.00097 0.00107 0.00096 -0.00122 -0.00141 -0.00140 -0.00122 -0.00141 -0.00140 -0.00110 -0.00130 -0.00129 -0.00062 -0.00064 -0.00052 -0.00057 -0.00060 -0.00047 -0.00067 -0.00070 -0.00058 0.00017 0.00017 0.00019 0.00020 0.00021 0.00022 0.00119 0.00115 0.00137 0.00133 0.00155 0.00152 0.00204 0.00194 0.00200 0.00190 0.00207 0.00197 0.00008 0.00000 0.00007 0.00004 -0.00003 0.00004 0.00010 0.00003 0.00010 0.00004 -0.00010 0.00003 -0.00010 -0.00002 -0.00009 0.00001 -0.00006 -0.00012 -0.00009 -0.00002 0.00001 -0.00006 0.00003 0.00003 0.00009 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00007 -0.00015 0.00002 0.00003 0.00002 -0.00005 -0.00003 0.00010 -0.00008 0.00003 0.00000 -0.00008 -0.00001 0.00008 -0.00003 -0.00006 0.00015 -0.00009 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00006 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00011 0.00035 -0.00049 -0.00061 -0.00052 -0.00071 -0.00084 -0.00074 -0.00061 -0.00074 -0.00065 -0.00004 -0.00005 -0.00015 -0.00001 -0.00001 -0.00012 -0.00004 -0.00005 -0.00016 -0.00048 -0.00047 -0.00055 -0.00051 -0.00050 -0.00058 -0.00038 -0.00037 -0.00044 0.00026 0.00034 0.00037 0.00021 0.00029 0.00032 0.00020 0.00028 0.00031 0.00001 -0.00014 -0.00002 -0.00017 0.00003 -0.00012 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00043 0.00046 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-0.00122 -0.00116 -0.00110 -0.00113 0.00095 0.00105 0.00082 0.00086 0.00095 0.00073 0.00093 0.00103 0.00080 -0.00170 -0.00189 -0.00195 -0.00173 -0.00191 -0.00197 -0.00148 -0.00167 -0.00173 -0.00036 -0.00030 -0.00016 -0.00036 -0.00031 -0.00016 -0.00047 -0.00042 -0.00027 0.00018 0.00003 0.00017 0.00003 0.00024 0.00009 0.00122 0.00117 0.00139 0.00133 0.00156 0.00151 0.00247 0.00240 0.00227 0.00220 0.00234 0.00227 0.00001 -0.00004 0.00002 -0.00004 -0.00009 -0.00003 -0.00002 -0.00007 -0.00001 -0.00019 -0.00001 -0.00004 0.00014 -0.00008 -0.00009 -0.00003 -0.00003 0.00001 -0.00020 0.00008 -0.00013 3.29584 3.64998 3.62721 3.65235 2.77358 2.85598 2.09010 2.09464 2.85549 2.09094 2.09548 2.85318 2.09153 2.09661 2.90175 2.09020 2.09721 2.56951 2.08243 2.56877 2.07866 2.56910 2.08241 2.09206 2.08766 2.08616 2.07053 2.07331 2.07077 2.07418 2.07067 2.07315 1.93631 1.80245 1.92426 1.94617 1.92820 1.92310 1.95338 1.87167 1.88908 1.93538 1.93048 1.88112 1.95966 1.89655 1.86216 1.93799 1.92519 1.87897 1.98837 1.86998 1.86460 1.93346 1.92720 1.87524 1.93285 1.85296 1.93979 1.92303 1.93362 1.87919 2.19199 2.02731 2.06373 2.18870 2.01353 2.08067 2.19515 2.02342 2.06456 1.92808 1.94099 1.92159 1.89112 1.89169 1.88910 2.11999 2.12086 2.04229 2.11915 2.12357 2.04043 2.12054 2.12201 2.04062 2.53614 2.43441 0.81500 -2.99045 -1.10849 -1.28166 1.19608 3.07804 2.77009 -1.03536 0.84661 3.03512 -1.12185 0.90330 -1.24928 0.87693 2.90208 0.89560 3.02182 -1.23622 0.98003 3.13067 -1.13108 -1.10019 1.05045 3.07189 3.03520 -1.09734 0.92409 -1.30241 0.84239 2.84781 0.84414 2.98894 -1.28883 3.00241 -1.13598 0.86944 1.78370 -1.33832 -0.30552 2.85565 -2.39152 0.76964 1.97124 -1.14398 -0.15596 3.01200 -2.23752 0.93045 1.87724 -1.25272 -0.23250 2.92073 -2.30781 0.84542 3.05285 -1.12970 0.96409 1.00807 3.10871 -1.08069 -1.06959 1.03105 3.12484 -3.12273 0.02918 -0.00108 -3.13236 -3.12493 0.02708 -0.01065 3.14137 -3.12683 0.02102 0.00288 -3.13245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000009 0.004785 0.001347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.248262e-08 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 2 3 4 5 6 7 14 15 8 16 17 9 18 19 10 20 21 11 22 12 23 13 24 25 26 27 28 29 30 31 32 33 1.7443 1.9314 1.9195 1.9328 1.4678 1.5114 1.106 1.1084 1.511 1.1065 1.1089 1.5098 1.1068 1.1095 1.5355 1.1061 1.1098 1.3597 1.102 1.3593 1.1 1.3595 1.102 1.1071 1.1047 1.104 1.0957 1.0972 1.0958 1.0976 1.0958 1.0971 -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 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 2 2 2 3 3 4 1 1 1 7 7 14 1 1 1 8 8 16 1 1 1 9 9 18 2 2 2 10 10 20 3 3 11 4 4 12 5 5 13 6 6 6 25 25 26 7 7 28 8 8 30 9 9 32 1 1 1 1 1 1 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 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 3 4 5 4 5 5 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 22 12 23 23 13 24 24 25 26 27 26 27 27 28 29 29 30 31 31 32 33 33 110.9372 103.278 110.2448 111.5111 110.4948 110.1712 111.9116 107.2454 108.2399 110.8858 110.6049 107.7869 112.2784 108.6689 106.6814 111.0451 110.3016 107.6637 113.9333 107.1278 106.8317 110.7805 110.4265 107.4428 110.742 106.166 111.1431 110.1812 110.7904 107.6696 125.5896 116.1556 118.2455 125.4048 115.3673 119.2111 125.7709 115.9377 118.2882 110.477 111.2089 110.0961 108.3531 108.3845 108.237 121.4676 121.5179 117.0121 121.4194 121.6715 116.9065 121.4992 121.5821 116.9177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 1 2 6 13 -1 145.362 -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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 14 14 15 15 1 1 16 16 17 17 1 1 18 18 19 19 2 2 2 20 20 20 21 21 21 3 3 22 22 4 4 23 23 5 5 24 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 20 21 10 20 21 10 20 21 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 11 22 11 22 11 22 12 23 12 23 12 23 13 24 13 24 13 24 25 26 27 25 26 27 25 26 27 28 29 28 29 30 31 30 31 32 33 32 46.7479 -171.2922 -63.4619 -73.3616 68.5983 176.4286 158.7814 -59.2587 48.5716 173.8454 -64.3371 51.7082 -71.6275 50.19 166.2352 51.2611 173.0786 -70.8762 56.2492 179.4824 -64.6941 -62.9375 60.2957 176.1191 173.9891 -62.7777 53.0457 -74.6019 48.2831 163.1765 48.3863 171.2713 -73.8353 172.0522 -65.0628 49.8306 102.1883 -76.682 -17.5148 163.6149 -137.0377 44.092 112.8737 -65.612 -9.0155 172.4988 -128.2897 53.2246 107.4161 -71.9135 -13.4511 167.2193 -132.3619 48.3085 174.9147 -64.7247 55.2372 57.7605 178.1211 -61.9169 -61.2818 59.0788 179.0407 -178.9086 1.6723 -0.0598 -179.4788 -179.0408 1.5567 -0.6085 179.9889 -179.1552 1.2158 0.1602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.20259999999996 AuxInfo=1/0/N:11,12,13,10,7,8,9,6,3,4,5,2,1/E:(1,2,3)(5,6,7)(9,10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:33SiOCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.565072 0.000000 1.877566 2.798941 0.000000 1.876668 2.832052 3.078069 0.000000 1.877968 2.824003 3.091795 3.020775 0.000000 2.969882 1.405012 3.975563 4.042964 4.011775 0.000000 2.796049 4.092541 1.488409 3.534086 3.411720 5.371785 0.000000 2.821823 3.310166 3.527958 1.487615 4.371766 4.240155 4.146877 0.000000 2.818905 3.283358 3.554620 4.368570 1.487456 4.166739 3.964958 5.589875 0.000000 3.750781 2.382001 4.191628 4.653965 5.167714 1.520834 5.670897 4.388957 5.333571 0.000000 3.578216 4.946774 2.499479 3.638149 4.302828 6.252040 1.335785 4.026484 5.110128 6.445688 0.000000 3.619197 4.248151 3.658841 2.498011 5.221383 5.178858 4.042012 1.335481 6.380009 5.032850 3.598350 0.000000 3.717423 3.678529 4.649573 5.236552 2.497983 4.158628 5.245728 6.407628 1.335610 5.464348 6.407172 7.332019 0.000000 2.436394 3.030954 1.117819 3.191041 4.017138 4.030255 2.168044 3.135248 4.568795 3.869763 2.717216 3.005548 5.570105 0.000000 2.474736 2.959836 1.112000 4.024148 3.385239 3.894419 2.160560 4.479136 3.364869 4.063756 3.357427 4.653840 4.326748 1.783903 0.000000 2.408115 3.712746 3.185759 1.121022 3.134734 5.023012 3.134993 2.168715 4.538335 5.624852 2.971437 2.705607 5.576891 3.425280 4.220666 0.000000 2.477840 3.139182 4.029802 1.112001 3.137854 4.184899 4.490509 2.155638 4.531451 5.018518 4.631926 3.344675 5.205157 4.228205 4.876314 1.790312 0.000000 2.463756 3.120100 4.030492 3.113733 1.114341 4.147190 4.393055 4.513666 2.164648 5.461018 5.130309 5.547010 2.685955 4.834329 4.390639 3.338684 2.824302 0.000000 2.430348 3.720487 3.217579 3.165699 1.117719 5.009093 3.024373 4.567418 2.159453 6.045221 3.737942 5.235269 3.326552 4.185512 3.666655 2.870497 3.386464 1.787585 0.000000 3.455828 2.017134 4.780030 4.121046 4.353021 1.109243 6.096817 4.298033 4.682547 2.197871 6.868332 5.398360 4.545336 4.817407 4.854694 5.179631 3.987786 4.202468 5.365099 0.000000 3.436350 2.017244 4.323486 4.811469 4.056661 1.110002 5.675931 5.206632 3.815828 2.200237 6.716017 6.123990 3.543289 4.571477 3.988745 5.695804 4.927068 4.235303 5.116794 1.821439 0.000000 3.341955 4.602188 2.188549 4.324234 3.408301 5.847899 1.094996 5.126380 3.645266 6.277964 2.115013 5.117044 4.942308 3.070182 2.417804 3.879305 5.158287 4.462688 2.906345 6.611934 5.960358 0.000000 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0.02719 -0.00817 -0.00194 0.01655 0.00019 0.01350 0.01967 -0.00491 0.00693 -0.00100 0.00273 0.00113 0.00322 -0.00628 0.00495 0.00348 -0.00036 0.00026 0.00001 0.00022 -0.00002 0.00004 0.00023 -0.00075 -0.00049 0.00012 0.00015 0.00131 -0.00013 0.00187 0.00033 -0.00024 0.00213 0.00175 -0.00170 -0.00825 -0.00170 0.00186 -0.00327 0.00889 -0.01794 0.00759 -0.03577 0.00917 -0.02589 -0.04725 0.02358 0.00689 -0.00470 0.00046 0.00124 -0.00892 0.00865 0.02146 -0.03963 0.07571 0.01082 -0.02176 -0.03586 -0.00465 0.02669 -0.01368 0.05993 -0.02051 -0.08042 0.09554 0.05060 0.00634 -0.00086 -0.00755 0.00474 0.00480 -0.03089 0.00277 0.00282 0.00966 -0.15262 -0.09491 -0.04276 0.04132 -0.00134 -0.14334 0.22668 -0.19662 -0.05598 -0.56152 0.20083 -0.03116 0.31413 0.00103 -0.51159 0.01948 -0.12010 -0.06767 0.07885 -0.05048 -0.42940 -0.69933 -0.49952 -0.15931 -0.32753 1.03727 -0.10296 1.07370 0.31791 0.47166 -0.45769 -0.57931 -0.26233 -0.69571 -0.35169 0.33261 0.09357 -0.36040 0.26316 0.06807 -0.94788 0.60440 0.01655 0.08111 0.18288 -0.13783 -0.39436 0.50496 0.40484 0.30766 -0.35899 -0.94404 -0.76652 0.44844 -0.64289 -0.91739 0.16692 0.95266 -0.98975 1.53467 -0.65357 -0.71775 0.59916 -0.15521 -0.32659 -0.97596 -0.50400 1.06648 -0.16135 0.34400 -0.02232 0.37169 0.14631 -0.07891 -0.45445 0.63534 -0.74768 -0.31828 0.01153 -0.00354 -0.27404 -0.28634 -0.39063 -0.34599 -0.46570 0.16869 -0.08641 -0.23749 -0.08612 0.28630 0.33345 -2.36403 0.55212 -0.06835 1.71506 -0.03887 0.23149 0.31082 -1.69275 1.47806 0.92271 -0.51914 -0.26069 0.08751 0.12011 -0.12959 0.00070 -0.02170 -0.03991 0.00445 -0.00628 0.01956 -0.00825 -0.04004 -0.03902 0.05395 -0.05155 -0.04711 -0.01776 -0.00231 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 C 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 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 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 C 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 0.74953 1.22056 0.89656 1.08451 0.80081 0.21804 1.97377 1.97410 1.97719 0.01193 0.01153 0.00919 0.39753 0.40845 0.46392 0.08321 0.09158 0.11647 1.13175 0.86025 0.87821 0.88504 1.15173 1.18447 1.27634 0.36671 0.40431 0.53800 1.17413 0.81427 0.69880 0.81246 0.91078 0.89351 0.94206 0.24234 0.17229 0.26241 1.17413 0.81428 0.69903 0.80467 0.94089 0.88927 0.91547 0.25937 0.15052 0.24103 1.17414 0.81425 0.69861 0.81886 0.89807 0.93170 0.91327 0.19817 0.22411 0.22792 1.17443 0.81435 0.75038 0.56135 0.81260 0.84136 0.92516 0.10462 0.09479 0.10547 1.17446 0.81411 0.75837 0.44103 0.92514 0.91061 0.74878 -0.01960 0.04338 0.21972 1.17447 0.81409 0.75965 0.43756 0.86947 0.90441 0.80869 0.06760 0.04425 0.13174 1.17447 0.81410 0.75967 0.43218 0.92518 0.81749 0.84033 -0.03809 0.14226 0.12702 1.17423 0.81435 0.73052 0.66626 0.92165 0.91156 0.89181 0.20878 0.19068 0.15686 1.17438 0.81425 0.75230 0.56135 0.92796 0.93734 0.77933 0.11733 0.22083 0.28838 1.17438 0.81425 0.75267 0.55732 0.87621 0.93520 0.83371 0.16965 0.22157 0.23729 1.17439 0.81427 0.75320 0.56072 0.93656 0.84615 0.86067 0.12559 0.25877 0.27653 0.49982 0.22765 0.50343 0.24009 0.49920 0.24429 0.50355 0.25224 0.50302 0.25042 0.50087 0.25671 0.51798 0.29100 0.51631 0.27930 0.51813 0.26264 0.51794 0.26336 0.51855 0.26315 0.51273 0.27449 0.51185 0.26528 0.51136 0.26199 0.52135 0.25958 0.52278 0.27830 0.52145 0.26078 0.52347 0.27961 0.52151 0.26038 0.52116 0.25948 -0.9722 0.7620 0.1268 1.2418 -88.8773 -85.7997 -89.6958 -4.1145 -0.9618 -1.0473 -0.7530 2.3246 -1.5715 -4.1145 -0.9618 -1.0473 0.7901 10.5034 24.6112 4.6304 4.6965 17.2902 -5.9049 7.6689 20.4881 12.9232 -2094.3186 -1577.6614 -648.9162 -86.7883 -42.5294 -92.5926 -116.4853 -71.7929 -85.7062 -621.8683 -498.6014 -400.2185 -13.0722 -43.8913 -29.3824 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 0 176.20259999999996 AuxInfo=1/0/N:11,12,13,10,7,8,9,6,3,4,5,2,1/E:(1,2,3)(5,6,7)(9,10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:33SiOCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744256 0.000000 1.931408 3.029926 0.000000 1.919481 2.874853 3.183322 0.000000 1.932762 3.018461 3.174884 3.158879 0.000000 2.879275 1.467759 3.565044 4.303799 3.819296 0.000000 2.862371 4.346099 1.511357 3.716427 3.482664 4.978519 0.000000 2.857755 3.250932 3.625069 1.511035 4.502218 4.549444 4.361806 0.000000 2.895284 3.646678 3.498474 4.512367 1.509807 3.890755 3.774767 5.719160 0.000000 3.759690 2.471547 3.869341 4.949274 5.091072 1.535522 5.370893 4.745703 5.159207 0.000000 3.796214 5.312092 2.554399 4.044586 4.541610 6.086476 1.359714 4.469657 5.030681 6.323739 0.000000 3.882084 4.454893 4.103749 2.551663 5.525516 5.641473 4.576259 1.359335 6.695301 5.595499 4.291865 0.000000 3.878574 4.108084 4.600841 5.521513 2.554895 3.995067 5.055001 6.671912 1.359517 5.361411 6.348368 7.757168 0.000000 2.494042 3.254018 1.106027 3.266435 4.100052 3.794431 2.167803 3.220212 4.548223 3.700421 2.717518 3.465010 5.588175 0.000000 2.509797 3.171157 1.108425 4.103970 3.445199 3.229637 2.166080 4.530824 3.303409 3.483303 3.350982 5.082682 4.203391 1.789107 0.000000 2.503660 3.832930 3.369334 1.106455 3.360750 5.208888 3.427723 2.169845 4.720256 5.852570 3.486795 2.702182 5.875089 3.525764 4.397239 0.000000 2.477090 3.070796 4.104210 1.108879 3.246123 4.531928 4.653714 2.162301 4.697125 5.365345 5.051819 3.307156 5.541383 4.283161 4.915852 1.788414 0.000000 2.494099 3.112208 4.097373 3.359757 1.106789 3.962259 4.530844 4.714480 2.165694 5.366688 5.520068 5.874518 2.709627 4.914223 4.365688 3.705982 3.071882 0.000000 2.491653 3.911349 3.452160 3.226165 1.109471 4.836330 3.292440 4.671515 2.163254 6.008553 4.136940 5.523647 3.329956 4.373628 3.916990 3.052662 3.364361 1.786637 0.000000 3.649314 2.069242 4.612580 4.904175 4.300690 1.106087 5.983139 5.175576 4.360070 2.180168 7.101241 6.362858 4.168202 4.863331 4.292420 5.873066 4.899565 4.171589 5.374921 0.000000 2.981448 2.135659 3.373390 4.720220 3.512728 1.109791 4.647687 5.187031 3.180375 2.190711 5.886458 6.224293 3.196938 3.850842 2.775891 5.472924 5.016715 3.821087 4.536372 1.788922 0.000000 3.280167 4.776660 2.228646 4.358350 3.274485 5.291628 1.101974 5.233962 3.249189 5.875589 2.116926 5.570220 4.520406 3.118708 2.505873 4.031139 5.149717 4.373630 2.990191 6.229213 4.760650 0.000000 3.166833 2.932218 4.080191 2.217512 4.863643 4.111433 5.084313 1.099986 5.996866 4.190319 5.356891 2.125372 6.773900 3.626540 4.803655 3.122826 2.536654 4.933832 5.245446 4.598257 4.934449 5.928393 0.000000 3.274334 4.244360 3.248889 4.912734 2.224689 4.408189 3.228580 6.047392 1.101956 5.461058 4.494237 6.853545 2.117200 4.346521 2.950274 4.965209 5.299329 3.120663 2.520338 5.048135 3.587030 2.494569 6.433847 0.000000 4.728976 3.429595 4.711305 6.031246 5.863870 2.184678 6.170583 5.850234 5.698511 1.107072 7.177864 6.672295 5.693909 4.592057 4.125076 6.922603 6.414856 6.123218 6.830245 2.512951 2.546615 6.580486 5.265880 5.962854 0.000000 3.599177 2.786520 3.189620 4.790367 5.086620 2.192184 4.652798 4.517010 5.148651 1.104745 5.521118 5.162359 5.571288 2.864971 2.797242 5.560443 5.416767 5.567396 5.875920 3.105370 2.542389 5.245766 4.153772 5.244532 1.793396 0.000000 4.126379 2.695125 4.449658 4.918322 5.622500 2.177482 5.955526 4.450061 5.925193 1.103952 6.766683 5.278876 6.163100 4.096401 4.288135 5.902420 5.254044 5.774891 6.504730 2.532361 3.103650 6.578672 3.694216 6.312285 1.793107 1.789555 0.000000 4.682244 6.284828 3.547371 4.846936 5.110307 7.067714 2.145870 5.377596 5.533405 7.374404 1.095683 5.125201 6.866821 3.804158 4.248079 4.116528 5.778262 6.091811 4.513750 8.062606 6.790299 2.453455 6.326512 4.899238 8.203576 6.575421 7.847650 0.000000 4.016350 5.365490 2.828314 3.922470 5.128829 6.199855 2.147636 3.980594 5.771072 6.239879 1.097163 3.527761 7.061789 2.552330 3.723795 3.425205 4.994284 6.019521 4.812045 7.221999 6.176614 3.107888 4.875474 5.348329 7.142125 5.395517 6.530184 1.869830 0.000000 4.749964 5.051427 4.835852 3.545147 6.496667 6.102041 5.411482 2.145134 7.608872 5.805888 5.079599 1.095806 8.617670 4.022836 5.723107 3.793117 4.214609 6.823622 6.569539 6.793769 6.777874 6.454447 2.467548 7.758893 6.830383 5.364466 5.339063 5.924212 4.191067 0.000000 4.172272 5.099682 4.177309 2.826901 5.614281 6.311390 4.272245 2.149267 6.783587 6.353078 3.708071 1.097622 7.958367 3.638510 5.238358 2.524431 3.653787 6.067437 5.403042 7.098923 6.750812 5.244404 3.114687 6.823867 7.424449 5.816914 6.168523 4.385284 2.910950 1.869270 0.000000 4.762430 4.935461 5.169376 6.499822 3.547420 4.566523 5.561555 7.594879 2.146081 5.797747 6.881986 8.630539 1.095756 6.160159 4.582397 6.826507 6.592471 3.798377 4.230645 4.734949 3.614393 4.919030 7.685853 2.454525 5.953491 5.973463 6.701995 7.347486 7.652451 9.462344 8.813339 0.000000 4.124239 4.050972 5.209443 5.590233 2.831649 3.970998 5.804522 6.730831 2.148044 5.449283 7.061991 7.925308 1.097071 6.115940 4.902562 6.060373 5.405693 2.540468 3.693282 3.867076 3.386282 5.382832 6.713949 3.108395 5.777925 5.851784 6.124322 7.631588 7.690322 8.764507 8.221994 1.868869 0.000000 0.6865443 0.5060072 0.3934924 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= 174 174 174 176 176 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36378 LenC2= 7081 LenP2D= 22668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.76D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -794.522060976777 -794.658714455362 -0.136653478586 -794.928885663212 -0.270171207849 -794.939029155605 -0.010143492394 -794.948268560778 -0.009239405173 -794.948592826817 -0.000324266038 -794.948641724036 -0.000048897219 -794.948643254272 -0.000001530236 -794.948626854110 0.000016400162 -794.948627456975 -0.000000602865 -794.948627371344 0.000000085631 -794.948627674604 -0.000000303260 -794.948627680383 -0.000000005779 -794.948627680648 -0.000000000264 -794.948627680754 -0.000000000106 -794.948627680755 -0.000000000001 -794.948627681 16 7.921749766020e+02 -3.736518918020e+03 1.213516632393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.82509413e-01 2.99808549e-01 4.98850299e-02 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 14 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 0.039058403 -0.040734038 -0.015122542 -0.048261178 0.045925548 0.013095840 -0.000945735 0.008782499 0.018927319 0.011126973 -0.012136365 -0.017120269 0.010457712 -0.009695088 -0.017761655 0.000425933 -0.006107342 -0.004118367 -0.014777724 -0.004923596 0.009712787 -0.011476089 0.002829548 -0.014395109 0.016701903 -0.006319233 0.000627277 -0.000717492 0.006187703 0.005708356 0.022513126 -0.000717508 -0.004773976 0.018096713 0.002775675 0.014137993 -0.020495052 -0.000287640 0.001144928 -0.001658528 -0.005513710 -0.002759840 0.001474477 0.000632288 -0.003469074 -0.002752798 0.007734185 -0.000295754 -0.000036777 -0.000977042 0.003284572 -0.000203918 -0.001318422 0.004538619 -0.004752269 0.001292308 -0.000294793 -0.006646983 0.003841425 0.004176536 -0.003808319 0.007745658 0.000354074 0.001590498 -0.005069812 -0.001580947 -0.000005469 0.004711020 0.002084754 -0.002343949 -0.002583852 0.003922389 -0.005601746 0.004890637 0.001596119 -0.001327600 -0.004479355 0.002260987 0.002579534 0.001790521 -0.003807467 0.005279694 -0.013629359 -0.002331967 -0.000975783 0.003817888 0.003245280 0.002300193 0.014137898 0.004392157 0.001610687 -0.003981679 -0.003338574 -0.007301330 -0.008057565 0.009602654 0.000872895 0.009436805 -0.011642308 0.048261178 0.011729086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.985384618559 -794.985399412551 -0.000014793992 -794.985399259141 0.000000153410 -794.985399489953 -0.000000230812 -794.985399496670 -0.000000006717 -794.985399498437 -0.000000001767 -794.985399498554 -0.000000000118 -794.985399498573 -0.000000000018 -794.985399499 8 7.911714006045e+02 -3.686965564463e+03 1.189262021919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 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 -65.472203 -18.739707 -9.941319 -9.912776 -9.912658 -9.903695 -9.890648 -9.890500 -9.890429 -9.890004 -9.886646 -9.884233 -9.882580 -5.090642 -3.503142 -3.500124 -3.500092 -0.890787 -0.717439 -0.708463 -0.703945 -0.669875 -0.627372 -0.610666 -0.606393 -0.549822 -0.504267 -0.497754 -0.490336 -0.454202 -0.421075 -0.417827 -0.409926 -0.402399 -0.389360 -0.381341 -0.377552 -0.370695 -0.356984 -0.351973 -0.332738 -0.331599 -0.328224 -0.319473 -0.309999 -0.304605 -0.300438 -0.295618 -0.288114 -0.246451 -0.229428 -0.221104 -0.204221 -0.199150 -0.029720 -0.027774 -0.014392 0.038678 0.057879 0.070846 0.080017 0.084331 0.097881 0.105587 0.108806 0.124227 0.125319 0.129482 0.132830 0.142358 0.143993 0.147743 0.156456 0.159883 0.162875 0.171525 0.178007 0.182441 0.186643 0.191861 0.195533 0.208365 0.213780 0.219176 0.231553 0.243026 0.251730 0.254776 0.258898 0.269877 0.277060 0.278913 0.289923 0.302151 0.309519 0.312299 0.319569 0.330136 0.339089 0.346559 0.352228 0.360020 0.368276 0.369773 0.383925 0.389184 0.394951 0.402576 0.417510 0.422731 0.445654 0.453172 0.466352 0.480242 0.508508 0.519235 0.535151 0.548346 0.565518 0.577278 0.580296 0.591330 0.602043 0.618656 0.631590 0.685391 0.725965 0.765160 0.820056 0.855891 0.868338 0.879386 0.895037 0.916681 0.924481 0.943017 0.968392 0.970007 0.980369 1.011392 1.021746 1.042052 1.076910 1.086678 1.101513 1.112380 1.131188 1.136422 1.164960 1.172706 1.173857 1.180367 1.188599 1.206309 1.261386 1.286788 1.299655 1.319335 1.384551 1.440848 1.651753 4.996936 5.076627 5.076910 5.615828 22.388242 22.417286 22.450262 22.500206 22.623093 22.626359 22.630407 22.646640 22.686943 22.695843 22.702847 41.535948 142.972722 92.155707 29.118944 15.961227 15.957669 15.957625 15.957677 15.956927 15.955837 15.956962 15.955708 15.955798 15.957201 15.956911 13.060195 12.093408 12.098050 12.097250 2.568174 1.442550 1.499418 1.492852 1.540577 1.473794 1.445394 1.465618 1.530967 1.285332 1.272880 1.260054 1.462198 1.060058 0.987728 0.998759 1.028068 1.255906 1.103522 1.176484 1.166096 1.281468 1.242060 1.172090 1.132798 1.163017 1.198666 1.181588 1.139861 1.145585 1.210791 1.307302 1.738919 1.652278 1.362492 1.340083 1.647181 1.341559 1.367761 1.311398 1.801487 1.291389 1.439920 1.217140 1.181247 1.029951 1.016973 1.180285 1.126517 1.167466 1.069881 1.121357 1.366269 1.144517 1.300614 1.210894 1.175760 1.249229 1.084883 1.218872 1.423384 1.071635 1.401388 1.259172 1.320770 1.059703 1.090487 1.024244 1.127277 1.281351 1.303245 1.269449 1.296735 1.306866 1.426607 1.161196 1.265699 1.428583 1.484825 1.413392 1.373273 1.418859 1.954272 1.492154 1.649510 1.576814 1.528978 1.645774 1.901688 1.624033 2.201180 1.903891 1.850640 1.937960 2.020378 1.924583 2.215580 2.029156 1.967041 2.336632 2.079950 2.970196 2.245902 2.226567 2.222639 2.179489 2.092470 2.143025 2.021150 2.332053 2.781876 2.835723 2.754475 2.873890 2.919814 2.909016 3.012733 3.100353 3.005412 3.074961 2.967128 2.910305 2.881107 2.739481 2.690925 2.668184 2.645561 2.721370 2.652384 2.569717 2.691232 2.673621 2.784208 2.702295 2.632978 2.698350 2.661423 2.682504 2.759781 2.716131 2.747176 2.777514 2.865918 5.049040 9.706874 9.709248 9.719413 22.177387 57.398437 57.395808 57.393390 57.404382 57.395155 57.389144 57.400329 57.398459 57.392309 57.390630 57.390196 105.847143 369.894500 7.911714006045D+02 PT3821.700S 2018-02-20T20:47:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Si 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 1.511120 -0.676818 -0.923042 -0.888666 -0.899117 -0.184504 -0.016006 -0.011923 0.005401 -0.666701 -0.573437 -0.572256 -0.606848 0.272525 0.256485 0.256514 0.244202 0.246567 0.242422 0.191022 0.204383 0.219227 0.218699 0.218293 0.212780 0.222876 0.226644 0.219070 0.198920 0.217773 0.196922 0.218109 0.219359 0.00000 -9.90370 -9.89065 -9.89050 -9.89043 -9.89000 -9.88665 -9.88423 -9.88258 -5.09064 -3.50314 -3.50012 -3.50009 -0.89079 -0.71744 -0.70846 -0.70395 -0.66988 -0.62737 -0.61067 -0.60639 -0.54982 -0.50427 -0.49775 -0.49034 -0.45420 -0.42107 -0.41783 -0.40993 -0.40240 -0.38936 -0.38134 -0.37755 -0.37070 -0.35698 -0.35197 -0.33274 -0.33160 -0.32822 -0.31947 -0.31000 -0.30460 -0.30044 -0.29562 -0.28811 -0.24645 -0.22943 -0.22110 -0.20422 -0.19915 -0.02972 -0.02777 -0.01439 0.03868 0.05788 0.07085 0.08002 0.08433 0.09788 0.10559 0.10881 0.12423 0.12532 0.12948 0.13283 0.14236 0.14399 0.14774 0.15646 0.15988 0.16288 0.17153 0.17801 0.18244 0.18664 0.19186 0.19553 0.20836 0.21378 0.21918 0.23155 0.24303 0.25173 0.25478 0.25890 0.26988 0.27706 0.27891 0.28992 0.30215 0.30952 0.31230 0.31957 0.33014 0.33909 0.34656 0.35223 0.36002 0.36828 0.36977 0.38392 0.38918 0.39495 0.40258 0.41751 0.42273 0.44565 0.45317 0.46635 0.48024 0.50851 0.51923 0.53515 0.54835 0.56552 0.57728 0.58030 0.59133 0.60204 0.61866 0.63159 0.68539 0.72597 0.76516 0.82006 0.85589 0.86834 0.87939 0.89504 0.91668 0.92448 0.94302 0.96839 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 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 C 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 0.74959 1.22049 0.89746 1.08356 0.81646 0.28833 1.97267 1.97147 1.97581 0.01161 0.01221 0.00974 0.40684 0.39430 0.45277 0.12289 0.09860 0.15453 1.13225 0.85968 0.91777 0.94890 1.08278 1.18457 1.17992 0.34926 0.47651 0.45733 1.17418 0.81427 0.69815 0.83539 0.90775 0.88303 0.92931 0.24784 0.14324 0.26423 1.17418 0.81430 0.70157 0.82034 0.92667 0.88530 0.91005 0.25474 0.15923 0.22053 1.17419 0.81428 0.69891 0.83010 0.90007 0.91323 0.90477 0.21822 0.21000 0.21367 1.17445 0.81429 0.74730 0.58971 0.78712 0.94278 0.83801 0.10066 0.13860 0.09641 1.17451 0.81413 0.75901 0.45122 0.92650 0.88966 0.74388 -0.01680 0.01733 0.23736 1.17451 0.81414 0.76053 0.45348 0.90755 0.88288 0.76772 0.01359 0.06019 0.16336 1.17451 0.81414 0.76022 0.44581 0.91915 0.80097 0.83971 -0.03478 0.15670 0.12001 1.17426 0.81437 0.72889 0.67386 0.91501 0.90747 0.88560 0.20950 0.19800 0.15523 1.17445 0.81429 0.75241 0.58506 0.92075 0.92799 0.76143 0.11078 0.24698 0.29301 1.17445 0.81432 0.75264 0.57921 0.89869 0.91203 0.79974 0.13491 0.24495 0.27943 1.17444 0.81430 0.75228 0.58482 0.92265 0.82808 0.86036 0.11483 0.26447 0.27441 0.50396 0.23084 0.50444 0.24949 0.50535 0.24429 0.50244 0.25162 0.50483 0.24250 0.50280 0.25552 0.51719 0.26940 0.51670 0.28745 0.51601 0.27847 0.51347 0.24701 0.51634 0.27542 0.50796 0.28714 0.51146 0.26523 0.50880 0.26140 0.51290 0.27057 0.51221 0.26712 0.51293 0.27137 0.51296 0.27539 0.51301 0.27132 0.51224 0.26959 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 Si 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 1.360691 -0.588961 -0.897381 -0.866894 -0.877439 -0.229332 0.003200 0.002042 0.003556 -0.662177 -0.587158 -0.590373 -0.590645 0.265205 0.246074 0.250360 0.245946 0.252663 0.241682 0.213417 0.195848 0.205519 0.239522 0.208238 0.204901 0.223314 0.229800 0.216524 0.220674 0.215696 0.211647 0.215667 0.218176 0.00000 -2.92435659e-01 -3.01625976e-01 2.56040009e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7433 -0.7667 0.6508 1.2505 -86.5676 -89.7502 -90.7056 -2.6200 -1.7772 2.2064 2.4402 -0.7424 -1.6978 -2.6200 -1.7772 2.2064 -2.2094 -11.4663 33.4566 6.5599 -4.2717 26.2815 -6.7458 0.1757 28.3449 10.7631 -2153.1840 -1573.2417 -798.7866 -145.6075 -1.5172 -140.3249 -52.5675 -39.1081 -25.1634 -633.2590 -529.4795 -438.1569 2.5304 -28.8134 -51.4732 0 -794.9853995 6.287E-9 1.633E-5 1.8142058,-0.5519207,-1.2622851,-1.9479396,-1.3212868,1.6404242 C01 [X(C11H20O1Si1)] -0.2924357 -0.301626 0.25604 @ -0.000058625 0.000067289 0.000002202 0.000044664 -0.000046582 0.000002635 0.000016708 -0.000066611 -0.000001835 -0.000029670 0.000043032 0.000002507 0.000024965 -0.000003634 -0.000021471 -0.000001280 0.000001208 -0.000003598 -0.000017810 0.000016958 -0.000007104 -0.000009845 0.000004099 -0.000007738 -0.000014244 0.000004492 0.000017108 0.000017006 0.000003036 0.000008984 0.000032128 0.000000992 -0.000008442 0.000022557 0.000000026 0.000001694 -0.000006193 -0.000011179 -0.000012228 -0.000002932 0.000005878 0.000000642 -0.000002533 0.000010566 0.000000804 0.000002496 -0.000002929 0.000000147 -0.000000823 -0.000011230 -0.000005466 -0.000010985 0.000002327 0.000006854 -0.000008628 0.000000241 -0.000001405 -0.000000309 -0.000006318 0.000003689 0.000004836 -0.000010716 0.000005982 0.000009079 0.000001128 -0.000001583 -0.000003176 -0.000003505 0.000003926 0.000007819 0.000007861 0.000006872 -0.000001445 -0.000007609 0.000004106 0.000000896 -0.000001991 0.000004431 0.000000757 -0.000003803 0.000009844 -0.000000248 0.000002351 -0.000006433 -0.000007230 -0.000005559 -0.000007620 -0.000004376 0.000001799 -0.000005567 -0.000010571 0.000010810 -0.000008308 0.000005861 -0.000001441 0.000006062 0.000001150 -0.000000985 0.000010307 176.20259999999996 AuxInfo=1/0/N:11,12,13,10,7,8,9,6,3,4,5,2,1/E:(1,2,3)(5,6,7)(9,10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:33SiOCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000259630 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.20259999999996 0 1 AuxInfo=1/0/N:11,12,13,10,7,8,9,6,3,4,5,2,1/E:(1,2,3)(5,6,7)(9,10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:33SiOCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2804.inp" -scrdir="/scratch/" chk=000259630-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 000259630 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 28 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 27.9769284 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 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 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| 0.000184 0.000057 0.042716 0.012483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.489540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.5467543390 178 404 178 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.20259999999996 AuxInfo=1/0/N:11,12,13,10,7,8,9,6,3,4,5,2,1/E:(1,2,3)(5,6,7)(9,10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:33SiOCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744256 0.000000 1.931407 3.029927 0.000000 1.919482 2.874854 3.183322 0.000000 1.932762 3.018461 3.174884 3.158879 0.000000 2.879274 1.467759 3.565044 4.303799 3.819295 0.000000 2.862372 4.346100 1.511357 3.716427 3.482665 4.978519 0.000000 2.857755 3.250933 3.625069 1.511035 4.502218 4.549444 4.361806 0.000000 2.895284 3.646678 3.498474 4.512366 1.509807 3.890754 3.774767 5.719160 0.000000 3.759689 2.471547 3.869341 4.949274 5.091072 1.535523 5.370894 4.745703 5.159207 0.000000 3.796214 5.312092 2.554399 4.044585 4.541610 6.086475 1.359713 4.469656 5.030681 6.323739 0.000000 3.882084 4.454893 4.103749 2.551663 5.525515 5.641473 4.576260 1.359334 6.695300 5.595499 4.291865 0.000000 3.878574 4.108084 4.600841 5.521514 2.554896 3.995066 5.055002 6.671911 1.359517 5.361411 6.348368 7.757168 0.000000 2.494041 3.254018 1.106026 3.266435 4.100051 3.794431 2.167803 3.220212 4.548223 3.700421 2.717517 3.465010 5.588174 0.000000 2.509797 3.171157 1.108425 4.103971 3.445199 3.229637 2.166080 4.530824 3.303408 3.483303 3.350982 5.082683 4.203390 1.789107 0.000000 2.503661 3.832930 3.369334 1.106454 3.360750 5.208888 3.427724 2.169845 4.720255 5.852570 3.486795 2.702182 5.875089 3.525764 4.397239 0.000000 2.477090 3.070797 4.104210 1.108879 3.246122 4.531928 4.653714 2.162301 4.697124 5.365345 5.051819 3.307156 5.541383 4.283161 4.915852 1.788413 0.000000 2.494100 3.112208 4.097374 3.359758 1.106790 3.962258 4.530845 4.714480 2.165694 5.366688 5.520069 5.874518 2.709628 4.914222 4.365688 3.705983 3.071882 0.000000 2.491653 3.911349 3.452160 3.226164 1.109470 4.836329 3.292441 4.671514 2.163254 6.008552 4.136940 5.523647 3.329956 4.373627 3.916990 3.052662 3.364360 1.786637 0.000000 3.649314 2.069241 4.612580 4.904175 4.300690 1.106087 5.983140 5.175576 4.360070 2.180169 7.101241 6.362858 4.168202 4.863331 4.292420 5.873066 4.899565 4.171588 5.374920 0.000000 2.981448 2.135659 3.373390 4.720220 3.512728 1.109791 4.647687 5.187030 3.180375 2.190711 5.886458 6.224292 3.196937 3.850841 2.775890 5.472924 5.016714 3.821087 4.536371 1.788922 0.000000 3.280167 4.776661 2.228647 4.358350 3.274484 5.291628 1.101974 5.233962 3.249189 5.875589 2.116926 5.570220 4.520406 3.118707 2.505873 4.031139 5.149717 4.373630 2.990191 6.229213 4.760650 0.000000 3.166832 2.932217 4.080190 2.217513 4.863643 4.111432 5.084314 1.099987 5.996865 4.190319 5.356891 2.125372 6.773900 3.626540 4.803655 3.122826 2.536655 4.933832 5.245446 4.598257 4.934448 5.928392 0.000000 3.274334 4.244361 3.248890 4.912735 2.224690 4.408189 3.228580 6.047392 1.101957 5.461059 4.494238 6.853546 2.117200 4.346521 2.950274 4.965210 5.299330 3.120664 2.520338 5.048136 3.587030 2.494569 6.433847 0.000000 4.728976 3.429595 4.711305 6.031247 5.863871 2.184679 6.170583 5.850234 5.698511 1.107072 7.177864 6.672295 5.693909 4.592057 4.125077 6.922603 6.414856 6.123219 6.830245 2.512952 2.546616 6.580486 5.265879 5.962855 0.000000 3.599177 2.786521 3.189619 4.790368 5.086620 2.192185 4.652799 4.517010 5.148652 1.104745 5.521118 5.162359 5.571288 2.864971 2.797243 5.560443 5.416767 5.567396 5.875920 3.105371 2.542389 5.245767 4.153772 5.244532 1.793396 0.000000 4.126379 2.695125 4.449658 4.918322 5.622500 2.177482 5.955527 4.450061 5.925193 1.103952 6.766682 5.278876 6.163100 4.096401 4.288135 5.902420 5.254043 5.774890 6.504729 2.532362 3.103650 6.578672 3.694216 6.312286 1.793107 1.789555 0.000000 4.682244 6.284829 3.547371 4.846936 5.110307 7.067714 2.145869 5.377596 5.533405 7.374404 1.095683 5.125201 6.866821 3.804157 4.248079 4.116528 5.778262 6.091812 4.513750 8.062606 6.790299 2.453455 6.326511 4.899238 8.203576 6.575421 7.847650 0.000000 4.016350 5.365490 2.828314 3.922469 5.128828 6.199854 2.147636 3.980593 5.771072 6.239879 1.097163 3.527761 7.061789 2.552330 3.723795 3.425205 4.994283 6.019521 4.812044 7.222000 6.176613 3.107888 4.875474 5.348329 7.142125 5.395517 6.530184 1.869830 0.000000 4.749964 5.051427 4.835851 3.545146 6.496666 6.102040 5.411482 2.145134 7.608872 5.805887 5.079598 1.095806 8.617669 4.022836 5.723107 3.793116 4.214610 6.823622 6.569539 6.793770 6.777874 6.454447 2.467548 7.758893 6.830383 5.364465 5.339063 5.924211 4.191066 0.000000 4.172272 5.099682 4.177308 2.826901 5.614280 6.311390 4.272245 2.149266 6.783586 6.353077 3.708070 1.097622 7.958366 3.638509 5.238358 2.524431 3.653787 6.067437 5.403041 7.098923 6.750811 5.244403 3.114687 6.823866 7.424449 5.816914 6.168522 4.385283 2.910949 1.869269 0.000000 4.762430 4.935461 5.169376 6.499822 3.547420 4.566522 5.561556 7.594879 2.146082 5.797747 6.881986 8.630538 1.095756 6.160158 4.582397 6.826507 6.592470 3.798378 4.230644 4.734948 3.614393 4.919030 7.685852 2.454526 5.953491 5.973463 6.701995 7.347487 7.652451 9.462344 8.813338 0.000000 4.124239 4.050972 5.209443 5.590233 2.831649 3.970997 5.804522 6.730831 2.148044 5.449283 7.061991 7.925307 1.097071 6.115940 4.902562 6.060373 5.405692 2.540467 3.693281 3.867075 3.386282 5.382831 6.713948 3.108395 5.777925 5.851784 6.124322 7.631588 7.690321 8.764507 8.221993 1.868869 0.000000 C11H20OSi 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 0 176.20259999999996 AuxInfo=1/0/N:11,12,13,10,7,8,9,6,3,4,5,2,1/E:(1,2,3)(5,6,7)(9,10,11)/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:33SiOCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6865443 0.5060072 0.3934924 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= 7503 NPrTT= 36378 LenC2= 7081 LenP2D= 22668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.76D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 174 174 174 174 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -794.587665484508 -794.704829204209 -0.117163719701 -794.952740873355 -0.247911669146 -794.968042753081 -0.015301879725 -794.984835007982 -0.016792254901 -794.985323476021 -0.000488468040 -794.985373799897 -0.000050323876 -794.985377106802 -0.000003306905 -794.985363744679 0.000013362123 -794.985363772182 -0.000000027503 -794.985364170077 -0.000000397896 -794.985364336306 -0.000000166228 -794.985364339869 -0.000000003564 -794.985364340342 -0.000000000472 -794.985364340394 -0.000000000052 -794.985364340382 0.000000000011 -794.985364340 16 7.911715459787e+02 -3.686965997126e+03 1.189262332468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783537. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.70D-15 1.00D-09 XBig12= 3.14D+02 7.70D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.70D-15 1.00D-09 XBig12= 5.80D+01 1.54D+00. 99 vectors produced by pass 2 Test12= 6.70D-15 1.00D-09 XBig12= 2.74D-01 5.17D-02. 99 vectors produced by pass 3 Test12= 6.70D-15 1.00D-09 XBig12= 7.03D-05 7.71D-04. 43 vectors produced by pass 4 Test12= 6.70D-15 1.00D-09 XBig12= 2.43D-09 4.13D-06. 3 vectors produced by pass 5 Test12= 6.70D-15 1.00D-09 XBig12= 7.47D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.313 -9.635 139.222 8.745 -2.385 111.585 334.533 -34.582 217.791 23.344 -11.162 179.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1780.100S 2018-02-20T20:55:19.000+01:00 -65.47220 -18.73966 -9.94131 -9.91278 -9.91266 -9.90369 -9.89065 -9.89052 -9.89042 -9.89000 -9.88663 -9.88423 -9.88258 -5.09064 -3.50314 -3.50012 -3.50009 -0.89077 -0.71744 -0.70847 -0.70394 -0.66987 -0.62737 -0.61067 -0.60639 -0.54982 -0.50427 -0.49775 -0.49033 -0.45420 -0.42108 -0.41783 -0.40992 -0.40240 -0.38936 -0.38134 -0.37755 -0.37069 -0.35698 -0.35197 -0.33274 -0.33159 -0.32822 -0.31947 -0.31000 -0.30460 -0.30043 -0.29562 -0.28811 -0.24644 -0.22942 -0.22110 -0.20422 -0.19914 -0.02972 -0.02776 -0.01439 0.03873 0.05787 0.07085 0.08005 0.08434 0.09790 0.10561 0.10880 0.12422 0.12532 0.12948 0.13285 0.14236 0.14401 0.14776 0.15646 0.15989 0.16288 0.17153 0.17801 0.18244 0.18665 0.19187 0.19553 0.20838 0.21379 0.21918 0.23156 0.24306 0.25179 0.25477 0.25891 0.26987 0.27707 0.27893 0.28993 0.30216 0.30954 0.31230 0.31958 0.33014 0.33909 0.34657 0.35224 0.36002 0.36827 0.36978 0.38392 0.38918 0.39495 0.40258 0.41752 0.42273 0.44567 0.45321 0.46636 0.48026 0.50853 0.51924 0.53516 0.54836 0.56553 0.57726 0.58032 0.59135 0.60205 0.61864 0.63159 0.68536 0.72599 0.76516 0.82006 0.85591 0.86835 0.87940 0.89503 0.91669 0.92448 0.94302 0.96838 0.97000 0.98036 1.01140 1.02176 1.04205 1.07692 1.08668 1.10151 1.11237 1.13119 1.13642 1.16496 1.17271 1.17385 1.18037 1.18860 1.20631 1.26139 1.28679 1.29966 1.31934 1.38453 1.44084 1.65177 4.99693 5.07666 5.07692 5.61583 22.38824 22.41728 22.45027 22.50021 22.62308 22.62636 22.63041 22.64664 22.68694 22.69585 22.70285 41.53599 142.97273 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 Si 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 1.361085 -0.589221 -0.897552 -0.866863 -0.877600 -0.229043 0.003189 0.002034 0.003505 -0.662112 -0.587064 -0.590428 -0.590691 0.265198 0.246060 0.250331 0.245916 0.252724 0.241739 0.213384 0.195736 0.205535 0.239541 0.208266 0.204879 0.223265 0.229780 0.216490 0.220682 0.215693 0.211682 0.215677 0.218183 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Si O C C C C C C C C C C C 1.361085 -0.589221 -0.386294 -0.370617 -0.383137 0.180076 0.208725 0.241575 0.211771 -0.004188 -0.149893 -0.163053 -0.156831 0.00000 -3.51383229e-01 -1.86353619e-01 2.89998591e-01 1.93313483e+02 -9.63546924e+00 1.39222042e+02 8.74536397e+00 -2.38452667e+00 1.11584605e+02 -47.6734 -15.1641 -0.0020 -0.0019 0.0005 6.5447 10.9239 30.6721 43.1653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -45.8641 30.2423 43.0439 48.8930 57.2854 61.4465 68.2366 78.5543 101.5536 119.6023 135.3399 170.0225 198.9706 214.0454 237.1372 252.2592 311.8528 345.6428 383.7994 394.9372 398.9284 406.6968 506.3651 586.2080 606.4358 633.9594 709.5177 717.3367 754.5272 792.6858 801.0780 810.5702 835.0263 913.2161 922.1279 928.3094 929.4686 929.8209 933.1905 934.5356 996.1827 999.6817 1007.5017 1036.4378 1047.7402 1054.0438 1062.3073 1089.1849 1146.6408 1168.1095 1174.4325 1187.7203 1200.7549 1205.9467 1212.9873 1261.2015 1286.9063 1290.6174 1301.0132 1352.1769 1382.3544 1408.8928 1411.4410 1411.9082 1433.8244 1437.9195 1439.0285 1457.7741 1473.8581 1488.9641 1644.1327 1645.6301 1646.1331 2963.2818 2973.7005 2979.4825 2979.9603 2980.8875 3030.8341 3044.9206 3050.1523 3050.9095 3075.2383 3076.2279 3077.4696 3082.7461 3092.4513 3092.9993 3094.0348 3104.2251 3193.3292 3196.4719 3197.2204 2.0370 3.3332 3.3294 3.1572 3.7626 2.7829 3.4023 2.8691 2.2590 2.4711 2.3020 3.0713 2.0222 2.4347 1.5755 2.8876 2.8687 2.6923 2.6449 2.0192 1.9899 2.0528 2.2698 1.8255 2.0535 3.4250 2.0355 2.0961 1.7962 1.1065 2.8132 1.6613 1.6659 2.3410 1.3668 1.4905 1.7224 1.4726 1.8502 1.8765 1.1093 1.1093 1.1130 1.3336 1.9086 2.0240 1.5683 2.0607 1.6423 1.4794 1.3566 1.4799 1.4213 1.3574 1.3482 1.1217 1.2211 1.2049 1.2217 1.2247 1.2358 1.1191 1.1297 1.1312 1.1537 1.1485 1.1466 1.0456 1.0482 1.0770 4.5290 4.5508 4.5243 1.0607 1.0597 1.0593 1.0559 1.0401 1.1021 1.0973 1.0983 1.0975 1.0788 1.0961 1.0772 1.0597 1.0765 1.0761 1.1010 1.0939 1.1143 1.1148 1.1149 0.0025 0.0018 0.0036 0.0044 0.0073 0.0062 0.0093 0.0104 0.0137 0.0208 0.0248 0.0523 0.0472 0.0657 0.0522 0.1083 0.1644 0.1895 0.2295 0.1856 0.1866 0.2001 0.3429 0.3696 0.4450 0.8110 0.6037 0.6355 0.6025 0.4096 1.0637 0.6431 0.6844 1.1503 0.6847 0.7568 0.8767 0.7501 0.9493 0.9656 0.6486 0.6532 0.6656 0.8440 1.2345 1.3249 1.0427 1.4404 1.2722 1.1893 1.1024 1.2300 1.2074 1.1631 1.1688 1.0512 1.1915 1.1825 1.2184 1.3193 1.3914 1.3087 1.3259 1.3287 1.3975 1.3991 1.3989 1.3092 1.3416 1.4068 7.2131 7.2611 7.2233 5.4879 5.5212 5.5404 5.5245 5.4452 5.9649 5.9940 6.0202 6.0187 6.0110 6.1111 6.0110 5.9336 6.0654 6.0655 6.2100 6.2106 6.6947 6.7112 6.7145 0.4827 1.2356 0.2230 0.2652 0.1298 0.7932 0.5984 0.4786 0.4469 1.2068 1.9456 2.4162 1.9319 3.5907 1.5331 2.0905 3.1359 6.6319 7.0121 1.4726 8.3940 18.8159 0.3803 58.5269 63.8313 64.8865 1.7475 2.8264 23.0457 3.0716 7.3637 13.6742 108.6677 34.0353 126.0789 74.4233 42.8539 25.6282 40.7052 3.0299 3.5394 27.6042 11.1702 11.1971 120.2945 82.9508 55.4956 25.0151 35.2536 82.3870 90.0062 3.7717 13.9972 1.5193 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