Gaussian 09 GINC-KIMIK2033 CBGUSER 000086972 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.20259999999996 0 1 AuxInfo=1/0/N:10,4,5,7,13,11,12,8,9,3,6,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31SiOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s2;s6;s6;s7;s8;s9;s11s12;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6772.inp" -scrdir="/scratch/" chk=000086972.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086972 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 2 3 4 5 7 6 14 15 16 17 18 19 20 21 8 9 10 22 23 11 24 12 25 26 27 28 13 29 13 30 31 1.6781 1.881 1.8843 1.8811 1.42 1.5107 1.0975 1.0976 1.0938 1.0939 1.0938 1.094 1.094 1.0937 1.3854 1.3854 1.5138 1.0966 1.0968 1.3948 1.0863 1.3948 1.0862 1.0937 1.0952 1.0951 1.3948 1.086 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 14 1 1 1 16 16 17 1 1 1 19 19 20 3 3 8 2 2 2 10 10 22 6 6 11 6 6 12 7 7 7 26 26 27 8 8 13 9 9 13 11 11 12 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 9 9 10 22 23 22 23 23 11 24 24 12 25 25 26 27 28 27 28 28 13 29 29 13 30 30 12 31 31 111.1934 109.7898 111.2086 107.986 108.5618 107.9886 119.6508 115.5015 108.6733 108.8464 109.0721 109.1338 105.1076 110.4522 110.4425 110.7804 108.3934 108.4467 108.2474 110.6173 110.5879 110.7562 108.184 108.1734 108.4319 119.3099 119.3208 121.3693 109.01 110.4678 110.4074 108.9685 109.0265 108.9303 119.3192 121.3197 119.361 119.3114 121.2997 119.3889 110.9714 110.6243 110.629 108.8044 108.813 106.8828 119.9984 120.0022 119.9994 120.0009 120.0086 119.9905 120.0008 119.9985 120.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 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 1 1 1 14 14 15 15 3 3 9 9 3 3 8 8 2 2 2 22 22 22 23 23 23 6 6 24 24 6 6 25 25 8 8 29 29 9 9 30 30 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 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 2 2 2 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 6 6 6 6 6 6 8 8 8 8 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 13 13 13 13 7 7 7 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 23 8 9 8 9 8 9 11 24 11 24 12 25 12 25 26 27 28 26 27 28 26 27 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 31 179.4353 59.9968 -59.4546 59.4912 -63.4211 -177.3784 179.9998 57.0875 -56.8698 -63.1584 173.9293 59.972 57.1304 177.0253 -63.0501 -64.2531 55.6418 175.5665 178.5341 -61.571 58.3536 64.6768 -175.4889 -55.2537 -172.6828 -52.8486 67.3867 -55.8427 63.9916 -175.7732 179.9984 -60.2952 60.2576 90.0002 -90.033 -147.299 32.6678 -32.9782 146.9886 179.9847 0.0654 0.0186 -179.9007 -179.9847 0.037 -0.0186 -179.9969 -179.9696 -59.0991 59.1459 59.3995 -179.73 -61.485 -59.3773 61.4932 179.7383 -0.0098 -179.9946 179.9111 -0.0737 0.0098 -179.9833 179.9885 -0.0046 0.0013 -179.9974 179.9861 -0.0127 -0.0013 179.9974 179.9917 -0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 7021 NPrTT= 34256 LenC2= 6566 LenP2D= 21269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.03D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00202 0.00480 0.00595 0.01011 0.01235 0.01670 0.02153 0.02158 0.02159 0.02167 0.02204 0.02216 0.02248 0.02368 0.02797 0.04034 0.04508 0.05391 0.05442 0.05743 0.05819 0.05853 0.05906 0.05940 0.06024 0.06052 0.06146 0.07376 0.09305 0.11284 0.12338 0.13632 0.13691 0.15748 0.15972 0.15997 0.16000 0.16000 0.16000 0.16002 0.16008 0.16018 0.16023 0.16060 0.16080 0.16151 0.16343 0.16993 0.20322 0.20545 0.21097 0.21956 0.21996 0.22302 0.22640 0.23745 0.24466 0.25366 0.31124 0.31976 0.33959 0.34050 0.34052 0.34141 0.34227 0.34273 0.34336 0.34364 0.34376 0.34382 0.34390 0.34445 0.34921 0.35260 0.35269 0.35276 0.35404 0.36291 0.38361 0.42305 0.42439 0.43103 0.46489 0.46955 0.47961 0.51767 RFO step: Lambda=-4.45456198D-08. 1 2 3 0.00205311 0.00000197 0.00000000 0.00000123 0.00000014 0.00000014 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 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 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 3.31732 3.62928 3.61052 3.60232 2.76848 2.87147 2.09409 2.09162 2.08831 2.09043 2.08971 2.08948 2.09023 2.08708 2.68277 2.68811 2.89266 2.10171 2.10152 2.67276 2.07381 2.66878 2.07161 2.09065 2.08605 2.08578 2.67117 2.07181 2.67453 2.07194 2.07095 1.78365 1.91453 1.92504 1.93189 1.96555 1.93739 2.17353 1.99633 1.84037 1.89371 1.92953 1.93202 1.86535 1.93208 1.93626 1.94620 1.88598 1.88367 1.87728 1.94991 1.93233 1.92678 1.87920 1.89146 1.88197 2.11329 2.10480 2.06505 1.88724 1.92064 1.92530 1.92410 1.92478 1.88208 2.11177 2.08378 2.08761 2.10731 2.07402 2.10178 1.93299 1.92332 1.92312 1.89694 1.89721 1.88938 2.09755 2.09050 2.09512 2.10180 2.08862 2.09276 2.08286 2.09976 2.10057 -3.07150 1.16146 -0.97775 1.31766 -0.80601 -2.79933 -2.92777 1.23175 -0.76158 -0.74753 -2.87121 1.41865 1.00429 3.09800 -1.09308 -0.95092 1.14279 -3.04829 3.13615 -1.05332 1.03878 1.10547 -3.08336 -1.00066 3.08569 -1.10313 0.97957 -1.02027 1.07409 -3.12639 3.06142 -1.11924 0.95528 1.95913 -1.17123 -2.25008 0.90275 -0.18647 2.96635 -3.13477 0.01483 -0.00416 -3.13775 3.13858 0.00972 0.00791 -3.12094 3.13201 -1.05161 1.03225 1.03165 3.13121 -1.06811 -1.04471 1.05485 3.13871 -0.00149 -3.13736 3.13208 -0.00379 -0.00606 3.13624 3.12259 -0.01829 0.00348 -3.13665 3.13933 -0.00080 0.00026 3.14039 3.14115 -0.00191 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00025 0.00005 0.00006 -0.00014 0.00005 0.00005 0.00006 0.00005 -0.00005 0.00005 0.00001 0.00003 0.00001 0.00007 -0.00001 0.00003 0.00007 0.00007 -0.00003 0.00002 0.00003 0.00004 0.00002 0.00000 0.00001 0.00004 0.00001 0.00002 0.00000 0.00001 0.00026 -0.00058 0.00004 0.00020 -0.00025 0.00030 0.00007 0.00005 0.00039 -0.00007 -0.00018 -0.00003 -0.00016 -0.00028 0.00071 -0.00039 0.00005 -0.00014 0.00005 0.00014 -0.00006 -0.00006 -0.00004 0.00000 0.00002 0.00006 -0.00003 -0.00003 0.00006 0.00000 0.00019 -0.00008 -0.00005 -0.00012 0.00000 -0.00007 0.00006 0.00005 0.00004 -0.00008 -0.00011 0.00005 -0.00005 0.00006 0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00131 0.00120 0.00118 -0.00102 -0.00109 -0.00107 -0.00146 -0.00154 -0.00152 -0.00110 -0.00118 -0.00116 0.00129 0.00164 0.00191 0.00119 0.00154 0.00182 0.00115 0.00150 0.00178 -0.00062 -0.00062 -0.00067 -0.00043 -0.00043 -0.00048 -0.00013 -0.00012 -0.00018 -0.00196 -0.00201 -0.00205 0.00009 0.00002 0.00049 0.00042 0.00016 0.00010 0.00002 -0.00003 0.00008 0.00003 -0.00017 -0.00018 -0.00024 -0.00025 -0.00013 -0.00009 -0.00005 -0.00012 -0.00008 -0.00004 0.00010 0.00014 0.00019 0.00020 0.00005 0.00025 0.00010 0.00011 0.00018 0.00012 0.00019 -0.00033 -0.00020 -0.00018 -0.00005 0.00018 0.00005 0.00011 -0.00002 0.00009 0.00004 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00015 -0.00007 -0.00001 -0.00005 -0.00008 0.00007 -0.00002 0.00012 0.00008 -0.00021 0.00007 -0.00003 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0.00001 0.00004 -0.00014 0.00005 0.00002 0.00007 0.00003 -0.00005 0.00005 0.00000 0.00002 0.00001 0.00003 0.00001 0.00007 0.00003 0.00004 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00041 -0.00065 0.00003 0.00014 -0.00033 0.00037 0.00004 0.00017 0.00046 -0.00028 -0.00011 -0.00006 -0.00019 -0.00030 0.00072 -0.00040 0.00008 -0.00015 0.00005 0.00014 -0.00008 -0.00006 -0.00004 0.00001 0.00002 0.00006 -0.00003 -0.00003 0.00006 -0.00007 0.00012 -0.00002 0.00000 -0.00009 0.00001 -0.00006 0.00004 0.00002 0.00001 -0.00003 -0.00005 0.00003 -0.00003 0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00195 0.00185 0.00180 -0.00114 -0.00143 -0.00132 -0.00161 -0.00190 -0.00178 -0.00126 -0.00155 -0.00144 0.00171 0.00209 0.00237 0.00151 0.00189 0.00216 0.00156 0.00194 0.00221 -0.00081 -0.00082 -0.00088 -0.00048 -0.00049 -0.00056 -0.00026 -0.00027 -0.00033 -0.00241 -0.00245 -0.00252 0.00082 0.00084 0.00146 0.00148 0.00111 0.00114 0.00003 -0.00005 0.00000 -0.00008 0.00004 -0.00010 0.00006 -0.00007 -0.00031 -0.00028 -0.00025 -0.00025 -0.00022 -0.00019 -0.00013 -0.00010 -0.00006 -0.00013 0.00005 -0.00004 0.00013 0.00000 -0.00002 0.00013 0.00012 0.00018 0.00004 0.00001 -0.00013 -0.00012 0.00002 -0.00010 0.00004 3.31745 3.62906 3.61053 3.60236 2.76834 2.87152 2.09411 2.09168 2.08834 2.09038 2.08976 2.08948 2.09026 2.08709 2.68281 2.68811 2.89273 2.10175 2.10156 2.67274 2.07382 2.66880 2.07163 2.09067 2.08605 2.08578 2.67119 2.07181 2.67453 2.07194 2.07096 1.78406 1.91388 1.92507 1.93203 1.96522 1.93776 2.17357 1.99650 1.84083 1.89344 1.92943 1.93195 1.86516 1.93178 1.93698 1.94580 1.88606 1.88352 1.87732 1.95006 1.93225 1.92673 1.87916 1.89148 1.88199 2.11334 2.10477 2.06502 1.88731 1.92057 1.92542 1.92408 1.92478 1.88199 2.11178 2.08372 2.08765 2.10733 2.07403 2.10175 1.93294 1.92335 1.92309 1.89697 1.89720 1.88941 2.09756 2.09050 2.09511 2.10180 2.08860 2.09278 2.08285 2.09974 2.10059 -3.06955 1.16331 -0.97595 1.31652 -0.80744 -2.80065 -2.92937 1.22985 -0.76336 -0.74879 -2.87276 1.41722 1.00600 3.10009 -1.09071 -0.94942 1.14467 -3.04613 3.13771 -1.05139 1.04100 1.10466 -3.08418 -1.00154 3.08521 -1.10362 0.97902 -1.02053 1.07383 -3.12672 3.05900 -1.12169 0.95275 1.95995 -1.17039 -2.24862 0.90423 -0.18536 2.96749 -3.13474 0.01477 -0.00415 -3.13783 3.13861 0.00963 0.00797 -3.12101 3.13170 -1.05189 1.03200 1.03140 3.13099 -1.06830 -1.04483 1.05476 3.13865 -0.00162 -3.13731 3.13203 -0.00366 -0.00606 3.13622 3.12273 -0.01818 0.00366 -3.13661 3.13934 -0.00093 0.00014 3.14041 3.14104 -0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.006547 0.002053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.316555e-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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 2 3 4 5 7 6 14 15 16 17 18 19 20 21 8 9 10 22 23 11 24 12 25 26 27 28 13 29 13 30 31 1.7555 1.9205 1.9106 1.9063 1.465 1.5195 1.1081 1.1068 1.1051 1.1062 1.1058 1.1057 1.1061 1.1044 1.4197 1.4225 1.5307 1.1122 1.1121 1.4144 1.0974 1.4123 1.0962 1.1063 1.1039 1.1037 1.4135 1.0964 1.4153 1.0964 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 6 14 1 1 1 16 16 17 1 1 1 19 19 20 3 3 8 2 2 2 10 10 22 6 6 11 6 6 12 7 7 7 26 26 27 8 8 13 9 9 13 11 11 12 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 6 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 9 9 10 22 23 22 23 23 11 24 24 12 25 25 26 27 28 27 28 28 13 29 29 13 30 30 12 31 31 102.1955 109.6945 110.2968 110.689 112.6179 111.0041 124.534 114.3815 105.4452 108.5018 110.5542 110.6964 106.8769 110.7001 110.9392 111.5088 108.0586 107.9262 107.5601 111.7218 110.7143 110.3966 107.6701 108.3729 107.829 121.0823 120.5961 118.3186 108.1312 110.0445 110.3115 110.2429 110.2819 107.835 120.9955 119.3919 119.611 120.7402 118.8326 120.4231 110.7523 110.1982 110.1865 108.6865 108.702 108.2534 120.1809 119.7766 120.0418 120.4245 119.6689 119.9066 119.3388 120.3072 120.3539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 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 1 1 1 14 14 15 15 3 3 9 9 3 3 8 8 2 2 2 22 22 22 23 23 23 6 6 24 24 6 6 25 25 8 8 29 29 9 9 30 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 3 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 2 2 2 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 6 6 6 6 6 6 8 8 8 8 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 13 13 13 7 7 7 6 14 15 6 14 15 6 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 23 8 9 8 9 8 9 11 24 11 24 12 25 12 25 26 27 28 26 27 28 26 27 28 13 29 13 29 13 30 13 30 12 31 12 31 11 31 11 -175.9841 66.5467 -56.0208 75.4966 -46.181 -160.39 -167.7486 70.5738 -43.6352 -42.8305 -164.508 81.2829 57.5416 177.5022 -62.629 -54.4839 65.4768 -174.6544 179.6883 -60.3511 59.5178 63.3385 -176.6635 -57.3333 176.7972 -63.2048 56.1254 -58.4571 61.5409 -179.129 175.4064 -64.1278 54.7333 112.2497 -67.1067 -128.9201 51.7235 -10.6841 169.9595 -179.609 0.8496 -0.2383 -179.7797 179.8272 0.557 0.4533 -178.8168 179.4512 -60.2528 59.1434 59.1094 179.4054 -61.1984 -59.8573 60.4387 179.8349 -0.0856 -179.7575 179.4548 -0.2171 -0.3471 179.6934 178.9115 -1.0481 0.1993 -179.7169 179.8703 -0.0459 0.015 179.9312 179.9744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.20259999999996 AuxInfo=1/0/N:10,4,5,7,13,11,12,8,9,3,6,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31SiOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s2;s6;s6;s7;s8;s9;s11s12;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678092 0.000000 1.880983 2.938760 0.000000 1.884309 2.916806 3.045915 0.000000 1.881127 2.939149 3.054415 3.046082 0.000000 2.875257 3.462425 1.510696 4.432937 3.555504 0.000000 2.681392 1.419951 4.277113 3.404378 3.430578 4.817896 0.000000 3.651588 4.437806 2.500143 5.220333 3.637050 1.385419 5.663104 0.000000 3.652058 3.631135 2.500285 5.220711 4.573945 1.385422 4.966335 2.416002 0.000000 3.984345 2.389180 5.293564 4.761198 4.793441 5.588740 1.513798 6.513147 5.369063 0.000000 4.862759 5.360630 3.781912 6.540286 4.715101 2.399439 6.523810 1.394795 2.789798 7.164919 0.000000 4.863066 4.714543 3.781946 6.540553 5.470334 2.399347 5.929028 2.789635 1.394795 6.143401 2.416002 0.000000 5.366951 5.477503 4.281243 7.109079 5.529937 2.770547 6.640918 2.415809 2.416029 6.999770 1.394765 1.394983 0.000000 2.462631 3.183298 1.097512 3.191855 3.995525 2.137818 4.534407 3.336790 2.629940 5.394846 4.492966 3.996087 4.754381 0.000000 2.465103 3.853865 1.097621 3.192777 3.230904 2.138689 5.092928 2.632244 3.336490 6.241110 3.997963 4.492963 4.755267 1.742769 0.000000 2.487450 3.134059 3.281068 1.093805 4.003196 4.701879 3.676191 5.689812 5.283643 4.812261 6.985135 6.658422 7.400863 3.046889 3.535847 0.000000 2.487396 3.848514 3.207498 1.093916 3.257743 4.645131 4.418799 5.248320 5.624663 5.816681 6.626698 6.928539 7.358198 3.429195 2.968181 1.774308 0.000000 2.491856 3.184940 4.004395 1.093760 3.235476 5.289026 3.194562 6.007202 6.039367 4.578761 7.283936 7.310455 7.857105 4.217572 4.186273 1.774777 1.772639 0.000000 2.486899 3.222119 4.007312 3.211286 1.093966 4.587840 3.243163 4.706947 5.505895 4.638833 5.719163 6.392800 6.485750 4.849128 4.202307 4.219287 3.509467 3.018468 0.000000 2.486531 3.865791 3.198217 3.280372 1.094008 3.772540 4.448822 3.609399 4.992189 5.848476 4.761225 5.879031 5.782436 4.185581 2.992799 4.284191 3.115715 3.573838 1.772171 0.000000 2.488588 3.152751 3.323496 4.004999 1.093702 3.336107 3.684034 3.199195 4.241649 4.830995 4.032186 4.900491 4.811264 4.327977 3.628229 4.870937 4.276745 4.229261 1.771803 1.774729 0.000000 2.938225 2.075514 4.627590 2.988782 3.810610 5.444057 1.096592 6.336987 5.691820 2.138520 7.327890 6.777678 7.522512 4.768443 5.326189 3.161190 4.036765 2.545523 3.481583 4.704957 4.321589 0.000000 2.937091 2.074936 4.633181 3.795592 3.020182 5.052382 1.096805 5.654439 5.349898 2.139422 6.455206 6.190150 6.696460 5.111444 5.346528 4.324111 4.679881 3.455686 2.609927 4.076923 3.161280 1.784903 0.000000 3.689127 4.796798 2.717639 5.053356 3.315536 2.159609 5.932003 1.086261 3.404622 6.968983 2.147363 3.875848 3.395853 3.679440 2.456022 5.662460 4.889071 5.802703 4.375858 2.983422 3.018829 6.499911 5.814302 0.000000 3.688854 3.374773 2.717502 5.053212 4.970196 2.159363 4.686518 3.404444 1.086213 4.929821 3.875966 2.147622 3.396226 2.452646 3.678170 4.909869 5.585232 5.860928 5.804061 5.486921 4.789285 5.328326 5.273647 4.309157 0.000000 4.825386 3.345673 6.283117 5.399995 5.431830 6.620829 2.161668 7.480581 6.443741 1.093678 8.119886 7.175987 7.981293 6.412171 7.181897 5.484182 6.453771 5.014963 5.075767 6.490190 5.496305 2.480989 2.481834 7.876156 6.021875 0.000000 4.258163 2.649339 5.350543 5.387959 4.900013 5.341894 2.158448 6.175511 4.974630 1.095165 6.633307 5.532660 6.343340 5.532566 6.349135 5.507606 6.389893 5.327690 4.867380 5.975700 4.692180 3.056379 2.491155 6.735568 4.633480 1.779799 0.000000 4.258524 2.649760 5.345406 4.861020 5.415420 5.708374 2.158483 6.797080 5.335577 1.095134 7.473544 6.174261 7.198275 5.221678 6.331779 4.663616 5.941191 4.795330 5.377706 6.413882 5.529053 2.490175 3.057111 7.326898 4.694875 1.779870 1.759354 0.000000 5.645317 6.245052 4.652571 7.281955 5.191643 3.385348 7.330598 2.154010 3.875815 8.019344 1.086018 3.400171 2.153953 5.437057 4.699081 7.818457 7.273366 7.982558 6.152378 5.099276 4.449102 8.136417 7.138670 2.470454 4.961980 8.924521 7.463732 8.409852 0.000000 5.645914 5.236764 4.652857 7.282564 6.374569 3.385428 6.369001 3.875763 2.154169 6.334814 3.400179 1.086128 2.154146 4.697055 5.436867 7.294071 7.757719 8.025700 7.236256 6.867137 5.795632 7.238661 6.708095 4.961971 2.471049 7.346231 5.647116 6.259957 4.297032 0.000000 6.406471 6.422841 5.367285 8.175286 6.465316 3.856589 7.515219 3.399990 3.400197 7.755494 2.153963 2.154185 1.086042 5.819087 5.819973 8.471462 8.431911 8.896978 7.381842 6.719597 5.661074 8.446343 7.523457 4.290977 4.291422 8.699207 7.000938 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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 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 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 0.74954 1.22056 0.89628 1.08469 0.81366 0.22283 1.97648 1.97132 1.97724 0.00937 0.01302 0.00911 0.45924 0.36878 0.46570 0.13122 0.06553 0.15486 1.13216 0.85973 0.91336 0.95007 1.09775 1.15258 1.24076 0.34637 0.40501 0.48003 1.17412 0.81421 0.69575 0.87570 0.92029 0.90482 0.92520 0.16866 0.25422 0.26244 1.17411 0.81441 0.70307 0.82072 0.93638 0.92403 0.92212 0.26058 0.25758 0.24279 1.17410 0.81440 0.70324 0.82226 0.91432 0.91510 0.95563 0.23113 0.24918 0.28583 1.17437 0.81393 0.75740 0.35072 0.85434 0.90053 0.84783 -0.04189 -0.16170 -0.01785 1.17434 0.81428 0.74590 0.57092 0.78839 0.90919 0.91533 0.07329 0.08078 0.13671 1.17433 0.81402 0.75182 0.52182 0.87941 0.91268 0.85282 0.09014 0.24107 0.17057 1.17434 0.81402 0.75332 0.52206 0.88297 0.89845 0.85990 0.14482 0.09826 0.24622 1.17421 0.81431 0.72876 0.66476 0.92847 0.87008 0.93152 0.21500 0.12003 0.23170 1.17438 0.81411 0.75613 0.50205 0.87731 0.89730 0.84936 0.12598 0.03305 0.20881 1.17439 0.81410 0.75653 0.50461 0.87085 0.91118 0.84075 0.06100 0.17995 0.12301 1.17437 0.81415 0.75388 0.51501 0.88588 0.89757 0.84616 0.17300 0.06257 0.12924 0.50956 0.23671 0.50955 0.23766 0.50664 0.24630 0.50645 0.25224 0.50769 0.25505 0.50812 0.25279 0.50643 0.25747 0.50595 0.22962 0.52342 0.28390 0.52308 0.28178 0.52144 0.24396 0.52000 0.23447 0.51355 0.28806 0.51233 0.25762 0.51271 0.26213 0.52161 0.25049 0.52130 0.25049 0.52095 0.24949 -1.3177 0.9044 -0.5373 1.6862 -81.9827 -83.2411 -86.3358 -1.1830 -0.9191 -1.2738 1.8705 0.6121 -2.4826 -1.1830 -0.9191 -1.2738 51.6929 -23.7179 9.4088 30.6216 -25.8283 -22.8210 21.0302 -11.2099 2.0771 -6.5933 -3025.4356 -1106.9108 -503.5030 25.6598 -30.9481 26.6762 -10.7656 -6.4736 1.2098 -693.7770 -597.6729 -274.8639 -10.8625 9.3633 19.8220 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:10,4,5,7,13,11,12,8,9,3,6,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31SiOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s2;s6;s6;s7;s8;s9;s11s12;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755450 0.000000 1.920531 2.862595 0.000000 1.910603 2.998769 3.151442 0.000000 1.906267 3.006168 3.184062 3.145661 0.000000 2.899441 3.491212 1.519516 4.509053 3.493459 0.000000 2.853722 1.465018 4.295390 3.660076 3.575697 4.850559 0.000000 3.927129 4.802893 2.559642 5.397797 4.043944 1.419663 6.108588 0.000000 3.480249 3.363117 2.555917 5.263175 4.025047 1.422484 4.553684 2.440256 0.000000 4.126087 2.425932 5.184595 5.016247 4.910855 5.524770 1.530731 6.853315 4.866962 0.000000 5.099218 5.741823 3.862440 6.708590 4.943818 2.466557 6.942827 1.414362 2.823094 7.518156 0.000000 4.761809 4.603165 3.856520 6.598991 4.928654 2.464068 5.622015 2.818051 1.412257 5.763585 2.441630 0.000000 5.450829 5.666090 4.375573 7.233343 5.337542 2.856076 6.740290 2.451250 2.453956 7.051169 1.413524 1.415298 0.000000 2.459672 2.870014 1.108144 3.379587 4.068783 2.172392 4.312397 3.334297 2.816457 4.983574 4.538208 4.168065 4.877531 0.000000 2.502528 3.797659 1.106835 3.203799 3.559159 2.173201 5.175896 2.657991 3.465512 6.181504 4.067628 4.632845 4.880419 1.779111 0.000000 2.522750 3.214772 3.319276 1.105088 4.101478 4.789833 3.935462 5.780969 5.488167 5.080515 7.121889 6.883817 7.603831 3.186209 3.375494 0.000000 2.526808 3.950520 3.414895 1.106210 3.369083 4.753054 4.682085 5.385017 5.734471 6.075155 6.735320 7.016392 7.456284 3.810569 3.107542 1.789642 0.000000 2.534275 3.268175 4.115189 1.105829 3.371034 5.368430 3.468258 6.281176 5.979391 4.881326 7.529150 7.278015 7.972874 4.343903 4.260718 1.787832 1.784572 0.000000 2.533102 3.286398 4.142690 3.364743 1.105705 4.531983 3.390555 5.135832 4.906242 4.786012 5.972251 5.776713 6.265186 4.915609 4.537755 4.375992 3.671654 3.217172 0.000000 2.519708 3.953437 3.431847 3.374517 1.106105 3.759365 4.617525 3.968304 4.578027 5.986587 4.909992 5.415256 5.565954 4.434940 3.467267 4.381209 3.225290 3.693747 1.785641 0.000000 2.514185 3.217639 3.368726 4.099033 1.104436 3.184773 3.801166 3.648273 3.461421 4.905166 4.283936 4.126739 4.502794 4.270353 3.899653 4.956552 4.378459 4.376125 1.792260 1.786424 0.000000 3.152407 2.121355 4.744064 3.326000 4.001511 5.561420 1.112180 6.807282 5.451444 2.181324 7.767790 6.610414 7.688734 4.695317 5.482020 3.511757 4.381330 2.887464 3.671310 4.931953 4.478064 0.000000 3.088401 2.124633 4.676055 4.037315 3.157656 5.047611 1.112075 6.158021 4.754374 2.181744 6.887021 5.666437 6.678704 4.928540 5.515420 4.564018 4.931863 3.733704 2.746519 4.228982 3.283537 1.797576 0.000000 4.118975 5.307859 2.764417 5.283184 4.199872 2.179215 6.628510 1.097411 3.436557 7.531141 2.176828 3.915430 3.442232 3.606795 2.404922 5.688838 5.050072 6.212789 5.296355 3.851217 4.028236 7.195995 6.677681 0.000000 3.305290 2.669318 2.746667 5.016556 4.142027 2.174686 3.776374 3.431124 1.096247 3.893253 3.919226 2.182698 3.448799 2.704067 3.809596 5.131689 5.675558 5.636909 4.867134 4.886747 3.698086 4.690667 4.137964 4.339059 0.000000 5.003443 3.398126 6.223727 5.722981 5.591657 6.569590 2.183391 7.865985 5.896622 1.106327 8.493552 6.709491 7.986742 6.056058 7.192592 5.821532 6.784571 5.398674 5.271584 6.674307 5.605954 2.524968 2.530312 8.535391 4.945208 0.000000 4.345918 2.680806 5.150915 5.579284 4.952237 5.181680 2.174523 6.456559 4.293872 1.103890 6.938971 4.987944 6.308742 5.010498 6.217694 5.710644 6.577725 5.578655 4.952647 6.039302 4.701620 3.098213 2.524471 7.253524 3.337082 1.795854 0.000000 4.385633 2.671557 5.203176 5.086937 5.522850 5.671476 2.174266 7.066504 5.041507 1.103746 7.800914 6.025024 7.355945 4.771784 6.179435 4.909828 6.173709 5.052986 5.516050 6.544960 5.593789 2.528637 3.098256 7.722307 3.988440 1.795912 1.788881 0.000000 5.971106 6.756741 4.736230 7.480304 5.649121 3.455174 7.946750 2.177743 3.919426 8.577343 1.096353 3.437778 2.179844 5.455852 4.748667 7.933727 7.377686 8.309542 6.666615 5.439915 5.011353 8.746254 7.833411 2.501076 5.015544 9.537054 7.999921 8.882821 0.000000 5.453958 4.969748 4.729544 7.306432 5.625587 3.453316 5.798159 3.914459 2.174746 5.665436 3.436650 1.096423 2.180044 4.904513 5.596901 7.552573 7.831792 7.902692 6.352408 6.235459 4.770218 6.847631 5.838565 5.011841 2.510163 6.533022 4.751830 5.934159 4.346432 0.000000 6.498424 6.639777 5.471470 8.303007 6.252546 3.951969 7.627803 3.445726 3.447588 7.837517 2.182313 2.184411 1.095899 5.952469 5.956187 8.691187 8.520906 9.013867 7.127151 6.465459 5.340297 8.618635 7.503292 4.348145 4.355729 8.720697 7.007873 8.177059 2.515425 2.515767 0.000000 1.0089558 0.4158965 0.3350523 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 34256 LenC2= 6548 LenP2D= 21137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.08D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -793.455359294042 -793.589625462419 -0.134266168378 -793.846284899379 -0.256659436959 -793.855368656763 -0.009083757384 -793.864636461596 -0.009267804834 -793.864743690982 -0.000107229385 -793.864767287760 -0.000023596778 -793.864771175090 -0.000003887330 -793.864848217046 -0.000077041956 -793.864848624554 -0.000000407508 -793.864848577771 0.000000046783 -793.864848669173 -0.000000091402 -793.864848671842 -0.000000002668 -793.864848672067 -0.000000000225 -793.864848672079 -0.000000000012 -793.864848672115 -0.000000000036 -793.864848672 16 7.911075373256e+02 -3.656571557208e+03 1.174693323602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.18428962e-01 3.55837124e-01 -2.11398888e-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 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 0.009527013 0.039459320 -0.001614507 0.014068367 -0.020779070 0.012431757 0.008154763 -0.005211812 0.009632809 -0.001237518 -0.002554931 0.001056434 -0.001077953 -0.004537290 -0.002685014 -0.030583619 0.019548135 0.013362781 -0.012842523 -0.015283989 -0.005314306 0.011046206 0.006136732 -0.013446638 0.004399260 -0.017335424 0.006388401 0.002025889 -0.005912738 0.002100045 0.007331915 0.004865399 -0.009359018 0.002008994 -0.011129810 0.004610800 0.011544546 -0.007225328 -0.005131061 -0.002902722 -0.001913111 0.006500342 -0.003199560 0.007114447 -0.002652324 -0.002513712 -0.000965937 0.007294581 0.001148639 0.007165351 0.000307746 -0.007546753 0.001056613 -0.002479079 -0.005927475 0.000975566 -0.005583280 0.002042571 0.006668119 -0.000464097 0.005084685 -0.003065899 -0.004463848 -0.008785576 0.006064147 0.001819652 -0.001663225 0.003703382 -0.009721173 -0.002990510 0.006349520 -0.000899065 -0.005249932 -0.000629956 0.003858110 -0.006582788 -0.002942412 -0.003345125 0.004431664 -0.002178123 -0.003597991 -0.001381158 -0.000494455 0.006065049 0.004417083 0.002682059 -0.004866931 0.001694052 -0.006227994 0.002470344 0.005559374 -0.003400511 -0.002275395 0.039459320 0.008632314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -793.880245201187 -793.880270170168 -0.000024968981 -793.880270049186 0.000000120982 -793.880270248546 -0.000000199361 -793.880270253430 -0.000000004884 -793.880270254208 -0.000000000778 -793.880270254248 -0.000000000040 -793.880270254261 -0.000000000014 -793.880270254 8 7.901278192187e+02 -3.628865935891e+03 1.161501909480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 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 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 -65.464289 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1.224883 1.114048 1.172576 1.275806 1.084770 1.147005 1.316981 1.344928 1.335371 1.371056 2.078676 1.167489 2.018297 1.263142 1.356764 1.434764 1.730920 1.172881 1.187812 1.437451 1.385595 1.208181 1.151795 1.242918 1.253838 1.087250 1.266793 1.193977 1.161618 1.096955 1.018597 1.108062 1.147231 1.329274 1.199309 1.284777 1.180758 1.208294 1.240042 1.249341 1.349092 1.387874 0.968993 1.376683 1.150175 1.532598 1.384602 1.421267 1.232346 1.239814 1.295735 1.389958 1.298122 1.287811 1.806058 1.409181 1.718770 1.368958 1.642290 1.905958 1.695117 1.864600 1.614926 1.508818 1.757478 1.530756 1.785160 1.958626 1.965252 2.061734 2.157665 2.251212 1.948306 2.451908 2.194847 2.007692 2.232021 1.979805 2.140504 2.172976 2.487558 2.581592 1.916672 2.474570 2.648049 2.472943 2.553189 2.992880 2.924355 3.049905 2.731859 2.945097 2.997256 2.979551 2.940357 2.963621 2.892953 2.690514 2.962019 2.829579 2.894098 2.597948 2.593095 2.665613 2.623359 2.633823 2.679786 2.665295 2.625182 2.690670 2.599103 2.717189 2.695388 2.883448 2.735153 2.737524 2.918997 4.990196 9.668412 9.736537 9.699209 22.159876 57.408031 57.403732 57.410788 57.406081 57.395375 57.393483 57.382173 57.401566 57.389007 57.392716 57.380747 105.849116 369.861836 7.901278192187D+02 PT2222.100S 2017-06-16T17:44:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 1.410579 -0.577818 -0.995392 -1.055788 -1.065197 0.522326 -0.209125 -0.408682 -0.394361 -0.678840 -0.238468 -0.236364 -0.251842 0.253729 0.252795 0.247055 0.241303 0.237270 0.239085 0.236093 0.264436 0.192673 0.195135 0.234602 0.245530 0.198384 0.230050 0.225162 0.227902 0.228210 0.229558 0.00000 -9.89602 -9.89516 -9.89485 -9.88922 -9.88355 -9.87946 -9.87511 -9.87189 -5.08310 -3.49572 -3.49264 -3.49229 -0.88757 -0.76606 -0.69111 -0.66825 -0.66225 -0.63712 -0.61419 -0.60519 -0.54397 -0.53411 -0.51531 -0.45477 -0.44526 -0.40729 -0.40146 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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 -65.46429 -18.73552 -9.94058 -9.90969 -9.89747 -9.89602 -9.89516 -9.89485 -9.88922 -9.88355 -9.87946 -9.87511 -9.87189 -5.08310 -3.49572 -3.49264 -3.49229 -0.88757 -0.76606 -0.69111 -0.66825 -0.66225 -0.63712 -0.61419 -0.60519 -0.54397 -0.53411 -0.51531 -0.45477 -0.44526 -0.40729 -0.40146 -0.39663 -0.38658 -0.36874 -0.36318 -0.36131 -0.35674 -0.34944 -0.34641 -0.34494 -0.33559 -0.32078 -0.31665 -0.31233 -0.29619 -0.28665 -0.27502 -0.27446 -0.23413 -0.21581 -0.20686 -0.20071 -0.02872 -0.02592 0.04089 0.05654 0.07077 0.07743 0.09840 0.09998 0.10468 0.11198 0.12963 0.13371 0.13645 0.14326 0.14604 0.15534 0.15813 0.15874 0.16858 0.17140 0.17683 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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 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 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 0.74956 1.22054 0.89671 1.08451 0.82154 0.25006 1.97517 1.96968 1.97651 0.01012 0.01340 0.00950 0.44377 0.36188 0.45828 0.14460 0.07807 0.14628 1.13228 0.85966 0.91852 0.95995 1.10908 1.10970 1.22221 0.38374 0.40964 0.49163 1.17417 0.81426 0.69454 0.87206 0.90550 0.90352 0.91564 0.18137 0.26542 0.24958 1.17416 0.81443 0.70205 0.83573 0.92243 0.91775 0.91413 0.26415 0.25946 0.24074 1.17415 0.81441 0.70155 0.84061 0.91173 0.91029 0.93661 0.23168 0.24514 0.28440 1.17444 0.81401 0.75588 0.39449 0.86868 0.91372 0.78236 -0.08745 -0.23582 0.12526 1.17444 0.81431 0.74558 0.58940 0.79886 0.86772 0.90199 0.09526 0.06956 0.14401 1.17440 0.81407 0.75157 0.54858 0.88474 0.92813 0.79620 0.09150 0.22126 0.22776 1.17439 0.81404 0.75197 0.55795 0.90994 0.91388 0.78881 0.14078 0.07805 0.23188 1.17425 0.81434 0.72829 0.67273 0.92224 0.86489 0.92214 0.21918 0.12219 0.22324 1.17443 0.81415 0.75580 0.51534 0.89741 0.91885 0.78489 0.13709 0.00200 0.22097 1.17442 0.81414 0.75516 0.52298 0.88486 0.93588 0.78079 0.00291 0.15547 0.20707 1.17441 0.81419 0.75373 0.53103 0.89880 0.91280 0.79284 0.13207 0.01032 0.22933 0.50217 0.23360 0.50719 0.25396 0.50190 0.25185 0.50203 0.26066 0.50243 0.25895 0.50290 0.26218 0.50155 0.26086 0.50045 0.23401 0.51643 0.29439 0.51643 0.29366 0.51721 0.25664 0.51240 0.21724 0.50841 0.29441 0.50918 0.26723 0.50905 0.26491 0.51661 0.26239 0.51657 0.26222 0.51633 0.25917 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 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 1.389825 -0.596404 -0.976049 -1.045042 -1.050559 0.494432 -0.201146 -0.438194 -0.361681 -0.663501 -0.220928 -0.233678 -0.249521 0.264233 0.238855 0.246247 0.237307 0.238620 0.234921 0.237596 0.265543 0.189175 0.189915 0.226148 0.270357 0.197176 0.223593 0.226044 0.221004 0.221209 0.224502 0.00000 -5.86231071e-01 3.95873508e-01 -3.50490136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4901 1.0062 -0.8909 2.0066 -81.0711 -80.6591 -89.5479 0.3842 -0.6943 1.5346 2.6883 3.1002 -5.7885 0.3842 -0.6943 1.5346 61.3783 -31.7810 12.5945 30.4194 -17.4918 -21.5681 15.3221 -11.1622 0.2089 0.1988 -3024.9128 -1212.4965 -440.6715 31.3908 24.1461 1.0882 -13.8983 70.9702 -11.8291 -711.8920 -614.3645 -289.7224 1.1820 21.8110 -1.5257 0 -793.8802703 8.334E-9 1.584E-5 1.9986786,2.3049379,-4.3036165,0.2856272,-0.5162086,1.1409543 C01 [X(C11H18O1Si1)] -0.5862311 0.3958735 -0.3504901 @ 0.000041632 0.000042477 0.000004089 -0.000057661 -0.000031416 0.000025617 -0.000027825 -0.000058953 -0.000043100 0.000019340 0.000012818 0.000015127 0.000007467 -0.000013223 -0.000007410 -0.000003631 0.000036981 0.000024903 0.000020611 -0.000010149 -0.000012628 0.000021922 -0.000009458 0.000001027 0.000001889 -0.000007803 -0.000014902 0.000013316 -0.000012016 0.000008494 -0.000007884 0.000003725 -0.000008509 -0.000001625 -0.000002006 -0.000000396 0.000007535 -0.000001078 0.000005565 0.000025197 0.000021508 0.000017030 -0.000016216 0.000026646 -0.000013818 -0.000001479 -0.000005371 0.000003233 -0.000014165 0.000001762 -0.000000901 -0.000008180 -0.000012633 -0.000002771 -0.000002941 -0.000000350 -0.000003265 -0.000001265 0.000007158 0.000000271 0.000001812 -0.000000971 -0.000000473 -0.000007167 0.000002433 0.000000279 -0.000001243 0.000004355 -0.000005753 -0.000006341 0.000005877 -0.000001465 -0.000005349 -0.000003014 0.000004994 -0.000004158 -0.000002935 0.000001636 0.000000667 -0.000002053 0.000000672 0.000001104 0.000001719 0.000003931 0.000001851 0.000004181 -0.000001595 -0.000000562 -0.000001034 0.000001409 0.000003347 0.000002822 -0.000001293 176.20259999999996 AuxInfo=1/0/N:10,4,5,7,13,11,12,8,9,3,6,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31SiOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s2;s6;s6;s7;s8;s9;s11s12;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000086972 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18OSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.20259999999996 0 1 AuxInfo=1/0/N:10,4,5,7,13,11,12,8,9,3,6,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31SiOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s2;s6;s6;s7;s8;s9;s11s12;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5911.inp" -scrdir="/scratch/" chk=000086972-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 000086972 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000127 0.000037 0.101044 0.026569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.884085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 883.3559420638 174 396 174 53 53 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 31 31 31 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 0 176.20259999999996 AuxInfo=1/0/N:10,4,5,7,13,11,12,8,9,3,6,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31SiOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s2;s6;s6;s7;s8;s9;s11s12;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755450 0.000000 1.920531 2.862595 0.000000 1.910602 2.998769 3.151442 0.000000 1.906266 3.006167 3.184061 3.145660 0.000000 2.899440 3.491211 1.519516 4.509053 3.493459 0.000000 2.853722 1.465018 4.295390 3.660076 3.575697 4.850558 0.000000 3.927130 4.802893 2.559642 5.397797 4.043944 1.419663 6.108588 0.000000 3.480248 3.363117 2.555917 5.263174 4.025047 1.422484 4.553683 2.440256 0.000000 4.126087 2.425932 5.184595 5.016247 4.910855 5.524769 1.530731 6.853315 4.866961 0.000000 5.099218 5.741823 3.862440 6.708590 4.943818 2.466558 6.942827 1.414362 2.823095 7.518157 0.000000 4.761809 4.603164 3.856520 6.598991 4.928655 2.464067 5.622015 2.818050 1.412257 5.763585 2.441630 0.000000 5.450830 5.666090 4.375574 7.233344 5.337542 2.856076 6.740290 2.451250 2.453956 7.051169 1.413524 1.415297 0.000000 2.459672 2.870015 1.108145 3.379587 4.068783 2.172392 4.312396 3.334297 2.816456 4.983574 4.538208 4.168064 4.877531 0.000000 2.502528 3.797659 1.106835 3.203799 3.559158 2.173201 5.175896 2.657991 3.465512 6.181504 4.067628 4.632844 4.880419 1.779111 0.000000 2.522750 3.214773 3.319275 1.105088 4.101477 4.789832 3.935463 5.780969 5.488167 5.080516 7.121889 6.883817 7.603832 3.186209 3.375494 0.000000 2.526808 3.950520 3.414895 1.106210 3.369083 4.753054 4.682085 5.385018 5.734471 6.075155 6.735320 7.016392 7.456285 3.810570 3.107542 1.789642 0.000000 2.534275 3.268176 4.115189 1.105829 3.371034 5.368430 3.468258 6.281176 5.979391 4.881326 7.529150 7.278015 7.972874 4.343904 4.260718 1.787833 1.784572 0.000000 2.533102 3.286398 4.142689 3.364742 1.105705 4.531983 3.390555 5.135833 4.906242 4.786013 5.972251 5.776713 6.265186 4.915610 4.537755 4.375992 3.671654 3.217172 0.000000 2.519708 3.953437 3.431846 3.374517 1.106105 3.759365 4.617526 3.968304 4.578027 5.986588 4.909992 5.415256 5.565955 4.434941 3.467266 4.381209 3.225290 3.693747 1.785641 0.000000 2.514186 3.217639 3.368726 4.099033 1.104436 3.184773 3.801166 3.648273 3.461421 4.905166 4.283936 4.126739 4.502794 4.270354 3.899653 4.956552 4.378459 4.376125 1.792260 1.786424 0.000000 3.152407 2.121356 4.744064 3.325999 4.001510 5.561419 1.112180 6.807282 5.451444 2.181325 7.767791 6.610415 7.688735 4.695318 5.482020 3.511757 4.381330 2.887464 3.671310 4.931953 4.478064 0.000000 3.088401 2.124633 4.676055 4.037316 3.157656 5.047611 1.112076 6.158021 4.754374 2.181745 6.887021 5.666437 6.678704 4.928541 5.515420 4.564019 4.931864 3.733705 2.746519 4.228982 3.283537 1.797577 0.000000 4.118975 5.307859 2.764418 5.283184 4.199872 2.179216 6.628510 1.097412 3.436557 7.531141 2.176829 3.915430 3.442233 3.606795 2.404922 5.688838 5.050072 6.212789 5.296355 3.851217 4.028236 7.195995 6.677682 0.000000 3.305289 2.669317 2.746667 5.016556 4.142027 2.174686 3.776374 3.431124 1.096246 3.893253 3.919226 2.182698 3.448799 2.704066 3.809596 5.131688 5.675557 5.636909 4.867134 4.886747 3.698086 4.690667 4.137964 4.339059 0.000000 5.003444 3.398126 6.223727 5.722982 5.591657 6.569590 2.183392 7.865986 5.896622 1.106327 8.493553 6.709492 7.986742 6.056059 7.192592 5.821533 6.784572 5.398675 5.271584 6.674307 5.605954 2.524969 2.530312 8.535392 4.945208 0.000000 4.345918 2.680805 5.150915 5.579283 4.952236 5.181679 2.174523 6.456559 4.293871 1.103890 6.938971 4.987944 6.308742 5.010498 6.217694 5.710644 6.577725 5.578655 4.952647 6.039302 4.701620 3.098213 2.524471 7.253524 3.337082 1.795854 0.000000 4.385633 2.671557 5.203175 5.086936 5.522849 5.671475 2.174266 7.066504 5.041506 1.103747 7.800914 6.025024 7.355945 4.771783 6.179434 4.909828 6.173709 5.052986 5.516050 6.544960 5.593789 2.528637 3.098256 7.722307 3.988439 1.795913 1.788881 0.000000 5.971106 6.756741 4.736231 7.480304 5.649121 3.455174 7.946750 2.177743 3.919426 8.577343 1.096353 3.437777 2.179844 5.455852 4.748667 7.933727 7.377687 8.309542 6.666616 5.439915 5.011353 8.746254 7.833411 2.501077 5.015544 9.537054 7.999921 8.882821 0.000000 5.453958 4.969747 4.729544 7.306431 5.625587 3.453315 5.798159 3.914458 2.174746 5.665435 3.436650 1.096423 2.180043 4.904513 5.596900 7.552572 7.831792 7.902692 6.352408 6.235459 4.770217 6.847632 5.838565 5.011841 2.510163 6.533023 4.751830 5.934158 4.346432 0.000000 6.498423 6.639776 5.471469 8.303007 6.252546 3.951969 7.627802 3.445725 3.447587 7.837516 2.182312 2.184410 1.095898 5.952468 5.956186 8.691186 8.520906 9.013866 7.127151 6.465459 5.340296 8.618635 7.503292 4.348145 4.355729 8.720697 7.007873 8.177058 2.515424 2.515767 0.000000 C11H18OSi 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 0 176.20259999999996 AuxInfo=1/0/N:10,4,5,7,13,11,12,8,9,3,6,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31SiOCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s2;s6;s6;s7;s8;s9;s11s12;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0089558 0.4158965 0.3350523 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= 7021 NPrTT= 34256 LenC2= 6548 LenP2D= 21137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.08D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -793.496766878067 -793.611696935044 -0.114930056977 -793.852059776907 -0.240362841863 -793.865172345690 -0.013112568784 -793.879899601375 -0.014727255684 -793.880014805067 -0.000115203693 -793.880048672617 -0.000033867550 -793.880055695971 -0.000007023354 -793.880239588389 -0.000183892418 -793.880239745032 -0.000000156643 -793.880239809417 -0.000000064385 -793.880239904143 -0.000000094726 -793.880239912897 -0.000000008754 -793.880239913182 -0.000000000285 -793.880239913199 -0.000000000017 -793.880239913206 -0.000000000007 -793.880239913 16 7.901279739775e+02 -3.628866158447e+03 1.161502002492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596595. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.68D-15 1.04D-09 XBig12= 2.34D+02 8.85D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.68D-15 1.04D-09 XBig12= 5.15D+01 1.71D+00. 93 vectors produced by pass 2 Test12= 6.68D-15 1.04D-09 XBig12= 1.90D-01 5.64D-02. 93 vectors produced by pass 3 Test12= 6.68D-15 1.04D-09 XBig12= 2.46D-05 6.30D-04. 46 vectors produced by pass 4 Test12= 6.68D-15 1.04D-09 XBig12= 3.58D-09 6.06D-06. 3 vectors produced by pass 5 Test12= 6.68D-15 1.04D-09 XBig12= 2.74D-13 4.32D-08. 1 vectors produced by pass 6 Test12= 6.68D-15 1.04D-09 XBig12= 1.90D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 422 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.570 5.272 151.111 15.031 2.825 103.656 273.220 4.539 271.768 39.082 5.391 171.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1522.200S 2017-06-16T17:50:44.000+02:00 -65.46429 -18.73551 -9.94058 -9.90969 -9.89746 -9.89602 -9.89515 -9.89484 -9.88922 -9.88355 -9.87946 -9.87511 -9.87189 -5.08310 -3.49572 -3.49264 -3.49229 -0.88757 -0.76606 -0.69111 -0.66826 -0.66225 -0.63713 -0.61419 -0.60519 -0.54397 -0.53411 -0.51531 -0.45476 -0.44526 -0.40729 -0.40146 -0.39663 -0.38658 -0.36873 -0.36318 -0.36131 -0.35674 -0.34944 -0.34641 -0.34494 -0.33559 -0.32078 -0.31665 -0.31233 -0.29618 -0.28665 -0.27502 -0.27446 -0.23412 -0.21581 -0.20685 -0.20071 -0.02872 -0.02592 0.04091 0.05654 0.07079 0.07744 0.09840 0.09998 0.10469 0.11198 0.12963 0.13370 0.13645 0.14326 0.14604 0.15534 0.15813 0.15874 0.16858 0.17140 0.17684 0.18291 0.19078 0.19449 0.19578 0.20426 0.20685 0.21315 0.22593 0.23977 0.24319 0.26216 0.27214 0.27320 0.27758 0.28252 0.28870 0.30397 0.30722 0.31078 0.31874 0.32330 0.33622 0.34534 0.35628 0.37039 0.37607 0.38813 0.39113 0.39406 0.40554 0.40985 0.41792 0.42207 0.44318 0.45453 0.46420 0.47859 0.48790 0.50574 0.51138 0.52850 0.54850 0.58484 0.59647 0.62115 0.63076 0.64436 0.67112 0.70544 0.75184 0.78487 0.79024 0.87125 0.88934 0.89615 0.91087 0.91589 0.92336 0.93116 0.95059 0.96871 0.98688 1.00408 1.00866 1.03614 1.05136 1.08116 1.08965 1.09737 1.10025 1.12087 1.13006 1.14503 1.16113 1.17716 1.18579 1.22050 1.26325 1.27773 1.33680 1.34974 1.49857 1.63728 4.98348 5.03600 5.06391 5.59882 22.33484 22.49648 22.54710 22.56373 22.60339 22.61463 22.63192 22.64023 22.67766 22.69249 22.78693 41.52505 142.95071 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 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 1.390226 -0.596479 -0.976198 -1.045113 -1.050718 0.494461 -0.201114 -0.438241 -0.361571 -0.663488 -0.220893 -0.233730 -0.249518 0.264251 0.238883 0.246244 0.237302 0.238595 0.234917 0.237612 0.265545 0.189167 0.189883 0.226149 0.270291 0.197169 0.223592 0.226041 0.221001 0.221234 0.224500 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 1.390226 -0.596479 -0.473064 -0.322972 -0.312644 0.494461 0.177936 -0.212092 -0.091280 -0.016687 0.000108 -0.012496 -0.025018 0.00000 -5.53903246e-01 -3.96004479e-01 3.99859069e-01 1.72570400e+02 5.27219230e+00 1.51110607e+02 1.50306098e+01 2.82502806e+00 1.03656048e+02 -9.6364 -5.7914 -0.0010 0.0010 0.0015 6.8274 19.6957 32.4618 41.4916 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6610 32.3541 41.4492 47.5382 67.8252 87.9791 101.1658 121.9109 158.2469 171.8841 196.1404 213.5091 242.9461 270.9627 294.5064 328.1139 372.0966 404.3174 471.4530 555.0203 582.3378 616.3711 659.4241 687.1672 700.3115 703.9570 758.2167 766.8248 796.5718 806.4221 809.3434 833.0574 852.8902 889.8519 904.6183 921.5189 933.8887 974.6388 988.3851 991.9901 1027.6769 1060.9620 1066.5465 1103.0138 1131.5331 1134.0757 1170.2961 1187.3337 1190.9433 1219.4629 1261.9059 1295.6721 1303.3804 1327.9078 1362.5976 1378.9888 1388.0169 1431.6683 1437.9484 1441.6178 1443.6013 1447.7926 1453.4468 1457.6647 1476.8027 1481.3705 1490.0753 1588.9474 1611.6922 2925.5756 2974.3429 2979.9755 2982.4810 2984.7703 2987.7990 3047.6376 3078.8230 3081.4301 3085.6036 3089.1189 3093.7684 3098.9894 3112.0661 3120.7741 3133.9985 3144.2507 3159.9957 3.4549 2.3138 2.7655 3.1843 2.5507 1.1763 2.7796 1.0400 3.3818 2.9108 2.6599 3.5084 1.4958 2.3829 3.0762 2.2460 3.2789 2.8337 3.5300 4.6961 3.7578 6.1500 3.6404 3.3484 2.6098 1.7766 1.6640 1.5340 1.3642 2.3786 1.3032 1.8332 1.2500 1.6939 1.5104 1.4903 2.6039 1.4129 3.8473 1.4689 2.2186 3.8471 1.6649 2.1164 1.1278 1.4605 1.0515 1.2639 1.1501 3.2072 1.1348 1.2054 1.1956 1.2708 1.2526 7.8322 1.2559 1.2659 1.1818 1.1064 1.3939 1.0500 1.0518 1.0420 1.0489 2.2879 1.0811 6.0359 6.0508 1.0549 1.1043 1.0367 1.0364 1.0573 1.0357 1.0999 1.0978 1.0972 1.0987 1.0984 1.0985 1.1012 1.0862 1.0864 1.0921 1.0959 1.1016 0.0008 0.0014 0.0028 0.0042 0.0069 0.0054 0.0168 0.0091 0.0499 0.0507 0.0603 0.0942 0.0520 0.1031 0.1572 0.1425 0.2675 0.2729 0.4623 0.8523 0.7508 1.3766 0.9327 0.9316 0.7541 0.5187 0.5636 0.5315 0.5100 0.9114 0.5029 0.7496 0.5357 0.7903 0.7282 0.7457 1.3380 0.7908 2.2144 0.8516 1.3805 2.5514 1.1158 1.5171 0.8507 1.1067 0.8485 1.0498 0.9611 2.8101 1.0647 1.1923 1.1967 1.3203 1.3703 8.7752 1.4256 1.5287 1.4397 1.3547 1.7114 1.2968 1.3092 1.3045 1.3478 2.9581 1.4142 8.9787 9.2603 5.3199 5.7558 5.4239 5.4318 5.5496 5.4473 6.0189 6.1310 6.1383 6.1631 6.1754 6.1945 6.2312 6.1979 6.2340 6.3199 6.3833 6.4809 0.0108 0.4388 0.0890 2.6578 1.6953 0.4293 0.3177 0.0340 1.3159 0.7289 1.2411 3.8204 2.2373 12.9707 9.6581 6.2007 4.3719 0.1250 18.0510 4.1517 8.2354 1.0997 23.5189 12.8290 11.4279 49.9932 20.1883 10.7560 21.8026 4.0082 0.5308 85.4781 1.3378 82.5256 108.8390 25.2326 153.3114 0.7321 0.7166 0.7315 9.5506 229.6437 4.4039 11.0311 1.2339 5.1123 0.2112 17.6236 9.2660 30.3656 1.0284 50.2929 35.8597 1.0041 16.5541 0.5896 29.6681 5.6753 1.4441 3.4865 9.5916 10.4360 13.4294 11.0251 10.0575 32.9802 4.2692 1.0749 21.7867 72.6023 39.4077 16.6937 14.9222 19.4163 28.3213 7.7721 0.9616 30.8826 46.7635 14.8700 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