Gaussian 09 GINC-KIMIK2028 CBGUSER 000070601 EM64L-G09RevD.01 9-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 160.15859999999998 0 1 AuxInfo=1/0/N:8,9,10,11,7,6,5,2,3,4,1/E:(2,3,4)(8,9,10)/rA:29SiOOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23811.inp" -scrdir="/scratch/" chk=000070601.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 000070601 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 28 16 16 16 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 15.9949146 15.9949146 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 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 (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 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 9 10 11 6 12 13 7 14 15 8 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.678 1.677 1.6777 1.8787 1.4208 1.4203 1.4203 1.5328 1.0966 1.0965 1.5295 1.0974 1.0976 1.5204 1.0961 1.0963 1.0947 1.0945 1.0946 1.0956 1.0955 1.0943 1.0945 1.0955 1.0953 1.0954 1.0956 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 1 6 6 12 5 5 5 7 7 14 6 6 6 8 8 16 7 7 7 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 9 10 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 109.3147 108.6681 109.3055 108.9335 110.5877 109.9992 119.3707 119.5801 119.5046 115.3759 108.2924 108.0862 109.1277 109.241 106.3386 111.2695 110.0576 109.9206 109.4639 109.2456 106.7748 111.4983 109.8335 109.885 109.2449 109.0331 107.2446 111.0063 110.2584 110.9853 108.0827 108.3149 108.0876 111.2516 111.2615 108.0538 110.193 107.9664 107.9753 108.0509 111.4233 111.1226 107.9549 107.9156 110.2297 111.1222 111.4916 108.0329 110.2418 107.8767 107.9266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 6 12 13 6 12 13 6 12 13 21 22 23 24 25 26 27 28 29 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 -58.8335 59.9388 179.9959 -60.3934 -179.0006 59.996 59.6248 178.6366 -60.0005 179.9998 57.4002 -57.4121 59.6049 -62.9947 -177.807 -60.7637 176.6366 61.8244 61.6893 -61.5919 -179.9595 177.4011 58.9661 -64.3861 64.8174 -58.5994 -177.0285 178.067 -60.4139 56.9161 -59.7795 61.7396 179.0696 56.0964 177.6155 -65.0545 -178.321 60.4369 -57.3111 59.8144 -61.4277 -179.1757 -56.7759 -178.018 64.234 60.3571 -179.8982 -60.161 -178.0588 -58.3141 61.4231 -61.1487 58.596 178.3333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 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 29 29 29 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= 5671 NPrTT= 27312 LenC2= 5324 LenP2D= 17242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.79D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00332 0.00376 0.00496 0.00912 0.01323 0.01423 0.02763 0.03255 0.03315 0.03491 0.03570 0.03673 0.04798 0.04874 0.04965 0.05548 0.05614 0.06788 0.07581 0.07808 0.08382 0.08493 0.09154 0.09968 0.10001 0.10082 0.10528 0.10537 0.10544 0.12221 0.12241 0.12394 0.12504 0.14034 0.15927 0.15977 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16083 0.16189 0.18168 0.19112 0.20821 0.21191 0.21892 0.22337 0.24998 0.25070 0.29356 0.29763 0.30825 0.33952 0.33975 0.34052 0.34075 0.34105 0.34113 0.34176 0.34180 0.34184 0.34189 0.34203 0.34240 0.34278 0.34283 0.34305 0.34320 0.34326 0.35284 0.36933 0.38753 0.38843 0.42347 0.42403 0.44004 RFO step: Lambda=-9.96922542D-08. 1 2 3 0.00169015 0.00000300 0.00000000 0.00000190 0.00000012 0.00000012 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 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 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 3.26226 3.25211 3.25187 3.57551 2.76304 2.75354 2.75327 2.93162 2.09428 2.09429 2.92206 2.09611 2.09605 2.91781 2.09630 2.09632 2.09069 2.08900 2.09070 2.09280 2.09280 2.08317 2.08292 2.09480 2.09752 2.09753 2.09479 2.08294 1.94645 1.94743 1.84965 1.76094 1.98168 1.98065 2.18825 2.18556 2.18670 1.98310 1.89180 1.89088 1.92244 1.92261 1.84769 1.96640 1.91767 1.91764 1.90647 1.90641 1.84528 1.96721 1.90510 1.90494 1.91446 1.91433 1.85434 1.93716 1.94572 1.93727 1.88184 1.87727 1.88182 1.94351 1.94307 1.86549 1.89435 1.90869 1.90828 1.86214 1.95030 1.95444 1.90229 1.89731 1.89600 1.95457 1.95027 1.86218 1.89589 1.89734 1.90223 -0.97767 0.97695 3.14090 -1.09682 3.11659 0.99133 1.08885 -3.12528 -0.99929 -3.13451 1.00553 -0.99181 1.00624 -1.13691 -3.13425 -0.99148 -3.13463 1.15122 1.04554 -1.07112 3.12918 -3.09175 1.11381 -1.01786 1.01646 -1.11514 3.09050 3.13950 -1.01364 1.00955 -1.01747 1.11257 3.13576 1.01435 -3.13879 -1.11559 -3.14095 1.01041 -1.00940 1.00588 -1.12594 3.13743 -1.00468 -3.13650 1.12687 1.04332 3.14150 -1.04346 -3.11332 -1.01514 1.08308 -1.08293 1.01525 3.11348 0.00002 0.00002 0.00002 0.00001 0.00004 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00002 -0.00001 -0.00007 -0.00009 0.00008 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -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 -0.00017 0.00015 0.00019 0.00015 0.00050 0.00022 0.00029 -0.00014 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00011 0.00025 -0.00073 -0.00008 0.00027 0.00025 -0.00060 -0.00094 -0.00113 0.00064 -0.00035 -0.00027 0.00002 -0.00004 -0.00005 0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00004 0.00007 0.00009 -0.00007 -0.00006 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00010 -0.00019 -0.00011 0.00023 0.00011 0.00006 0.00000 -0.00005 0.00008 -0.00007 -0.00001 0.00004 0.00005 -0.00002 -0.00004 0.00007 0.00000 -0.00008 0.00009 0.00020 0.00018 -0.00086 -0.00115 -0.00154 0.00128 0.00147 0.00186 -0.00076 -0.00096 -0.00058 -0.00055 -0.00075 -0.00037 -0.00080 -0.00100 -0.00062 -0.00195 -0.00205 -0.00194 0.00249 0.00260 0.00253 -0.00235 -0.00246 -0.00233 0.00011 0.00014 0.00010 0.00011 0.00015 0.00011 0.00004 0.00007 0.00003 0.00032 0.00038 0.00028 0.00029 0.00035 0.00025 0.00030 0.00036 0.00025 -0.00017 -0.00019 -0.00020 -0.00015 -0.00017 -0.00017 -0.00021 -0.00023 -0.00023 0.00021 0.00010 0.00012 -0.00006 -0.00006 0.00005 0.00005 0.00001 0.00001 0.00002 -0.00005 0.00000 0.00000 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00011 -0.00008 -0.00003 0.00004 0.00009 0.00008 -0.00001 -0.00015 -0.00020 0.00011 -0.00007 -0.00010 0.00007 0.00006 -0.00010 0.00003 0.00007 0.00010 -0.00009 -0.00010 -0.00002 0.00002 -0.00008 -0.00009 0.00007 0.00007 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00005 -0.00002 -0.00004 0.00006 0.00004 -0.00004 -0.00007 0.00000 0.00007 0.00003 0.00000 0.00000 -0.00009 -0.00003 0.00001 0.00004 0.00009 0.00006 0.00000 0.00003 -0.00016 -0.00004 -0.00022 0.00030 0.00015 0.00033 -0.00044 -0.00057 -0.00036 -0.00034 -0.00046 -0.00026 -0.00051 -0.00063 -0.00043 -0.00122 -0.00114 -0.00115 -0.00003 -0.00006 -0.00002 0.00013 0.00019 0.00016 -0.00015 -0.00020 -0.00011 -0.00010 -0.00015 -0.00007 -0.00015 -0.00019 -0.00011 -0.00004 -0.00009 0.00001 -0.00008 -0.00013 -0.00003 0.00004 -0.00001 0.00009 0.00004 0.00004 0.00005 0.00000 0.00000 0.00001 0.00008 0.00008 0.00009 0.00004 0.00025 0.00031 0.00009 0.00044 0.00027 0.00035 -0.00012 0.00003 0.00003 -0.00002 0.00002 0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00017 -0.00076 -0.00004 0.00036 0.00034 -0.00061 -0.00110 -0.00133 0.00075 -0.00042 -0.00036 0.00010 0.00002 -0.00015 0.00004 0.00008 0.00007 -0.00008 -0.00008 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00008 -0.00024 -0.00013 0.00019 0.00017 0.00010 -0.00004 -0.00011 0.00008 0.00001 0.00002 0.00004 0.00005 -0.00011 -0.00006 0.00008 0.00004 0.00001 0.00015 0.00019 0.00021 -0.00103 -0.00120 -0.00176 0.00157 0.00162 0.00220 -0.00120 -0.00152 -0.00094 -0.00089 -0.00121 -0.00063 -0.00131 -0.00163 -0.00105 -0.00317 -0.00319 -0.00309 0.00246 0.00254 0.00251 -0.00222 -0.00227 -0.00218 -0.00004 -0.00006 -0.00002 0.00001 0.00000 0.00004 -0.00011 -0.00012 -0.00008 0.00028 0.00029 0.00029 0.00021 0.00022 0.00021 0.00034 0.00035 0.00035 -0.00014 -0.00015 -0.00015 -0.00015 -0.00017 -0.00016 -0.00013 -0.00014 -0.00014 3.26230 3.25236 3.25218 3.57561 2.76348 2.75381 2.75362 2.93150 2.09431 2.09432 2.92204 2.09613 2.09606 2.91787 2.09629 2.09632 2.09069 2.08900 2.09069 2.09276 2.09274 2.08315 2.08292 2.09479 2.09751 2.09752 2.09477 2.08294 1.94645 1.94760 1.84889 1.76090 1.98204 1.98099 2.18764 2.18446 2.18537 1.98385 1.89138 1.89052 1.92253 1.92263 1.84754 1.96644 1.91775 1.91771 1.90639 1.90633 1.84524 1.96720 1.90510 1.90494 1.91446 1.91434 1.85435 1.93715 1.94572 1.93729 1.88183 1.87728 1.88181 1.94343 1.94283 1.86536 1.89454 1.90886 1.90838 1.86210 1.95018 1.95452 1.90230 1.89733 1.89604 1.95462 1.95015 1.86211 1.89597 1.89738 1.90223 -0.97752 0.97715 3.14111 -1.09785 3.11539 0.98957 1.09042 -3.12366 -0.99709 -3.13571 1.00400 -0.99275 1.00535 -1.13812 -3.13488 -0.99279 -3.13626 1.15017 1.04236 -1.07431 3.12608 -3.08929 1.11635 -1.01535 1.01425 -1.11741 3.08832 3.13946 -1.01370 1.00954 -1.01746 1.11257 3.13580 1.01425 -3.13891 -1.11568 -3.14067 1.01070 -1.00912 1.00609 -1.12572 3.13764 -1.00434 -3.13615 1.12722 1.04318 3.14135 -1.04361 -3.11347 -1.01531 1.08292 -1.08306 1.01510 3.11333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.007540 0.001690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.426775e-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 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 9 10 11 6 12 13 7 14 15 8 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.7263 1.7209 1.7208 1.8921 1.4621 1.4571 1.457 1.5513 1.1082 1.1083 1.5463 1.1092 1.1092 1.544 1.1093 1.1093 1.1063 1.1055 1.1063 1.1075 1.1075 1.1024 1.1022 1.1085 1.11 1.11 1.1085 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 1 1 6 6 12 5 5 5 7 7 14 6 6 6 8 8 16 7 7 7 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 1 1 1 1 1 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 9 10 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 111.5235 111.5796 105.9773 100.8946 113.5419 113.4831 125.3776 125.2234 125.2885 113.6235 108.3922 108.3396 110.1476 110.1576 105.865 112.6662 109.8742 109.8727 109.2329 109.2294 105.7265 112.7127 109.1545 109.1452 109.6904 109.6831 106.2458 110.9911 111.4814 110.9976 107.8214 107.5596 107.8204 111.3548 111.3297 106.8849 108.5382 109.3602 109.3366 106.6927 111.7438 111.981 108.9933 108.7078 108.6328 111.9888 111.742 106.6948 108.6266 108.7096 108.9896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 5 2 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 11 11 11 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.15859999999998 AuxInfo=1/0/N:8,9,10,11,7,6,5,2,3,4,1/E:(2,3,4)(8,9,10)/rA:29SiOOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.677969 0.000000 1.676961 2.736640 0.000000 1.677652 2.726207 2.729912 0.000000 1.878735 2.903388 2.925334 2.915490 0.000000 2.889177 4.285146 3.456873 3.455271 1.532795 0.000000 4.256409 5.429378 4.880740 4.847084 2.527777 1.529484 0.000000 5.408918 6.759268 5.802502 5.758481 3.881371 2.521005 1.520428 0.000000 2.678217 1.420807 3.254427 3.250582 4.247753 5.522852 6.769757 8.034602 0.000000 2.679760 3.271648 1.420338 4.062557 3.417628 3.996023 5.181492 6.138909 3.807271 0.000000 2.679333 3.249709 4.061821 1.420313 3.403091 3.997919 5.124703 6.063994 3.794319 5.305691 0.000000 2.454647 3.087160 3.158293 3.829845 1.096554 2.157173 2.757869 4.176252 4.452958 3.171532 4.380471 0.000000 2.451723 3.083930 3.835424 3.133731 1.096478 2.158571 2.730294 4.141226 4.449473 4.397913 3.137909 1.755326 0.000000 3.095750 4.586441 3.085398 3.799930 2.169706 1.097425 2.159225 2.759339 5.711119 3.457063 4.642584 2.504135 3.069545 0.000000 3.064054 4.566345 3.741814 3.051038 2.168115 1.097629 2.156580 2.731977 5.683563 4.587655 3.459364 3.067795 2.525832 1.761939 0.000000 4.557967 5.550243 5.039431 5.461347 2.772917 2.162982 1.096140 2.147527 6.920757 5.038032 5.834414 2.549863 3.071913 2.500577 3.065112 0.000000 4.520046 5.507030 5.458806 4.959679 2.748853 2.163739 1.096276 2.144916 6.873878 5.862446 4.930387 3.078495 2.493654 3.067666 2.516804 1.765168 0.000000 5.531578 6.960632 6.012684 5.553337 4.194290 2.783592 2.168700 1.094670 8.167777 6.573609 5.741550 4.729474 4.354506 3.127979 2.540773 3.066089 2.500145 0.000000 6.340052 7.583799 6.792809 6.739293 4.681022 3.471745 2.159171 1.094492 8.909450 7.030102 6.935401 4.845672 4.804623 3.759408 3.739396 2.473810 2.472451 1.771998 0.000000 5.562490 6.995735 5.631467 6.006948 4.210574 2.781701 2.168399 1.094619 8.207909 5.845547 6.537829 4.402971 4.712433 2.568294 3.085270 2.504704 3.064088 1.774702 1.772011 0.000000 2.956161 2.085023 2.918014 3.664995 4.625667 5.775099 7.092638 8.283251 1.095550 3.286102 4.506203 4.731793 5.050867 5.754676 5.991947 7.182142 7.353417 8.462184 9.198517 8.313072 0.000000 2.955516 2.085072 3.657160 2.912415 4.625365 5.774563 7.080090 8.263256 1.095459 4.506980 3.279361 5.053804 4.728013 6.027443 5.726093 7.386742 7.121355 8.251625 9.174264 8.483039 1.796883 0.000000 3.596515 2.044462 4.230536 4.221453 4.937299 6.327460 7.455974 8.802717 1.094283 4.567537 4.544034 5.005254 5.001691 6.578144 6.556370 7.522284 7.474606 8.986659 9.613644 9.027479 1.771236 1.771261 0.000000 3.596646 4.226020 2.044154 4.767653 4.402065 4.755922 5.939910 6.719434 4.529200 1.094459 6.103359 4.185800 5.420739 4.034538 5.280807 5.794765 6.718066 7.138549 7.628092 6.271283 3.807054 5.162468 5.298652 0.000000 2.940563 2.919656 2.086679 4.423452 3.794214 4.688930 5.802408 6.913079 3.297202 1.095528 5.544779 3.405465 4.622656 4.321323 5.317260 5.573580 6.360976 7.383229 7.749209 6.713091 2.729273 4.179687 3.859520 1.771230 0.000000 2.977795 3.719996 2.082869 4.451588 3.053271 3.460349 4.427992 5.369285 4.547645 1.095319 5.593638 2.592674 4.082906 2.859113 4.246578 4.137856 5.185875 5.939381 6.184588 5.044610 4.195975 5.271952 5.248802 1.770620 1.797152 0.000000 2.980363 3.702223 4.454248 2.082871 3.039144 3.465180 4.358958 5.279032 4.538266 5.596622 1.095357 4.062988 2.556791 4.296432 2.887684 5.138392 4.019465 4.932784 6.070658 5.884831 5.271860 4.193961 5.229103 6.458104 5.902991 5.674231 0.000000 2.937946 2.891429 4.419841 2.087510 3.778342 4.688958 5.747659 6.842060 3.279695 5.542568 1.095560 4.599760 3.374953 5.360315 4.328266 6.334727 5.467098 6.614042 7.657869 7.351358 4.172820 2.726062 3.828621 6.399175 5.566118 5.897607 1.797342 0.000000 3.596242 4.203127 4.767194 2.043795 4.388593 4.759840 5.878541 6.634268 4.513352 6.103421 1.094314 5.405704 4.151025 5.347404 4.034528 6.685229 5.680819 6.153841 7.518773 7.095326 5.162632 3.793586 5.270539 6.795286 6.400808 6.455793 1.770096 1.770821 0.000000 1.3152975 0.5194520 0.4313081 -9.93727 -9.93319 -9.89017 -9.88493 -9.88077 -9.87444 -5.13065 -3.54248 -3.54169 -3.53878 -0.94672 -0.92173 -0.91659 -0.72515 -0.66070 -0.63390 -0.61625 -0.61157 -0.56651 -0.51958 -0.48302 -0.43909 -0.43609 -0.42348 -0.41082 -0.40655 -0.39308 -0.38737 -0.38627 -0.37966 -0.37909 -0.36655 -0.35818 -0.32377 -0.31010 -0.29348 -0.28532 -0.28125 -0.27529 -0.26555 -0.23308 -0.23259 -0.22524 -0.22450 0.02545 0.05099 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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 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 -65.51070 -18.75060 -18.74959 -18.74844 -9.93813 -9.93727 -9.93319 -9.89017 -9.88493 -9.88077 -9.87444 -5.13065 -3.54248 -3.54169 -3.53878 -0.94672 -0.92173 -0.91659 -0.72515 -0.66070 -0.63390 -0.61625 -0.61157 -0.56651 -0.51958 -0.48302 -0.43909 -0.43609 -0.42348 -0.41082 -0.40655 -0.39308 -0.38737 -0.38627 -0.37966 -0.37909 -0.36655 -0.35818 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-0.06468 -0.03710 -0.01228 0.13005 0.06567 0.04831 -0.04807 0.00986 0.07987 0.20442 -0.13233 -0.38527 0.12100 0.07738 -0.09936 0.44902 0.29798 -0.00526 0.27859 -0.04187 -0.25761 -0.72473 0.03617 0.84531 -0.83427 0.04842 -0.32608 -0.55673 -0.19688 0.62588 -0.88850 0.66352 0.18728 -0.17033 -0.29734 0.12842 -0.18326 0.24734 -0.03100 -0.17886 0.15453 0.74553 -0.58763 0.45594 0.19805 -0.09656 0.39151 0.58979 -0.45755 -0.08856 -0.46192 0.49355 -0.43110 0.80349 -0.37377 -0.69291 -0.31971 0.10247 0.71241 -0.05651 -0.42209 0.49843 0.22495 0.14915 -0.05823 0.62765 -0.29286 -0.93791 0.15200 0.46638 -0.48900 -0.65546 -0.04623 0.73698 -0.00970 -0.06022 -0.14171 1.28562 -0.15729 -0.58987 0.18098 0.42148 0.29593 0.05396 0.77233 0.12485 -0.74790 1.01162 0.91544 0.12030 0.50684 -1.08539 0.18157 -0.02089 0.10450 0.06262 -0.25737 -0.38472 -0.01565 0.00185 -0.10280 -0.13828 -0.08244 -0.00823 0.08206 -0.05202 -0.01351 0.01591 -0.00793 0.00428 -0.04714 0.04321 -0.02921 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 13 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|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 0.74952 1.22059 0.89621 1.08430 0.82861 0.08245 1.97757 1.97438 1.97160 0.00892 0.01095 0.01327 0.46752 0.41320 0.37146 0.15281 0.07082 0.13070 1.13217 0.85970 0.91581 0.93271 0.99374 1.28744 1.20710 0.21991 0.53433 0.48954 1.13215 0.85974 0.91527 0.93002 1.29597 0.99471 1.20133 0.53714 0.22150 0.47556 1.13215 0.85975 0.91506 0.92998 1.29571 0.99406 1.20247 0.53695 0.22178 0.47588 1.17415 0.81429 0.69729 0.79778 0.90916 0.91584 0.90998 0.20757 0.31255 0.21614 1.17427 0.81424 0.72416 0.59954 0.84951 0.93054 0.88824 0.01489 0.18212 0.11502 1.17427 0.81423 0.72623 0.58919 0.86185 0.92355 0.88708 0.04382 0.19388 0.13283 1.17422 0.81433 0.72660 0.67006 0.89465 0.92412 0.90485 0.17191 0.22970 0.18894 1.17428 0.81439 0.74589 0.65504 0.72985 0.97186 0.95951 0.06608 0.19392 0.20266 1.17429 0.81440 0.74560 0.65654 0.96822 0.75500 0.93660 0.18647 0.08702 0.19828 1.17429 0.81440 0.74555 0.65627 0.96750 0.75441 0.93787 0.18616 0.08714 0.19926 0.51072 0.23811 0.51068 0.23871 0.51734 0.27414 0.51719 0.27467 0.51917 0.28385 0.51913 0.28532 0.51530 0.27196 0.51604 0.26486 0.51534 0.27205 0.51851 0.25879 0.51848 0.25810 0.51836 0.25083 0.51770 0.24360 0.51893 0.25944 0.51991 0.26797 0.51993 0.26833 0.51883 0.25917 0.51783 0.24389 -0.3552 0.0428 1.7225 1.7592 -71.0720 -66.3572 -85.1931 0.0739 1.0527 0.0924 3.1354 7.8502 -10.9856 0.0739 1.0527 0.0924 31.7904 0.3803 -0.4106 8.1326 -0.0360 5.5577 -10.7236 0.0472 -3.1814 0.0661 -2455.6390 -787.7520 -344.2666 -1.2798 2.1010 0.7908 0.0129 -2.9289 0.1361 -555.2905 -490.0226 -198.2016 -0.4468 -4.9643 -0.1247 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 0 160.15859999999998 AuxInfo=1/0/N:8,9,10,11,7,6,5,2,3,4,1/E:(2,3,4)(8,9,10)/rA:29SiOOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.726312 0.000000 1.720941 2.849863 0.000000 1.720818 2.850711 2.653732 0.000000 1.892080 2.891067 3.023699 3.022585 0.000000 2.887753 4.292539 3.515241 3.505927 1.551347 0.000000 4.292962 5.468070 4.962294 4.953685 2.578083 1.546287 0.000000 5.458359 6.822523 5.869896 5.857225 3.957896 2.572695 1.544039 0.000000 2.835618 1.462139 3.481040 3.481920 4.317135 5.639196 6.893022 8.200252 0.000000 2.824433 3.529456 1.457113 4.077540 3.628716 4.108567 5.322727 6.217769 4.111648 0.000000 2.825019 3.527760 4.077783 1.456969 3.632093 4.100033 5.314878 6.202667 4.106858 5.465656 0.000000 2.476166 3.061416 3.283273 3.935289 1.108247 2.195282 2.820232 4.260420 4.480004 3.436473 4.641328 0.000000 2.475431 3.053992 3.935634 3.287752 1.108251 2.195413 2.818993 4.259286 4.472975 4.635158 3.447397 1.768601 0.000000 3.065756 4.588045 3.100478 3.771633 2.192489 1.109214 2.179756 2.796003 5.831422 3.487789 4.661372 2.558765 3.111061 0.000000 3.063678 4.582288 3.782550 3.087709 2.192445 1.109181 2.179687 2.795392 5.824931 4.671941 3.472619 3.110921 2.560025 1.768497 0.000000 4.579813 5.561777 5.123279 5.557755 2.800586 2.178812 1.109312 2.183771 6.999298 5.191606 6.050091 2.586847 3.133903 2.535549 3.093231 0.000000 4.577970 5.556366 5.563837 5.116427 2.799990 2.178703 1.109326 2.183687 6.993249 6.053584 5.186214 3.135195 2.584840 3.093221 2.535712 1.774743 0.000000 5.590572 7.041440 6.073718 5.655677 4.281604 2.838420 2.198161 1.106344 8.363476 6.640585 5.840975 4.823853 4.483809 3.156079 2.607566 3.109627 2.549717 0.000000 6.412275 7.666814 6.882958 6.871146 4.775813 3.536775 2.203674 1.105450 9.082026 7.140262 7.126479 4.947521 4.945962 3.813412 3.812902 2.531822 2.531753 1.787351 0.000000 5.592206 7.045891 5.670554 6.060186 4.282139 2.838584 2.198246 1.106348 8.368713 5.860781 6.624303 4.484986 4.823309 2.608388 3.155332 2.549977 3.109634 1.785094 1.787343 0.000000 3.129959 2.131574 3.184687 3.857901 4.741870 5.945336 7.265863 8.498625 1.107462 3.593082 4.755729 4.808261 5.120450 5.931484 6.185935 7.312275 7.520317 8.704907 9.419144 8.524901 0.000000 3.139890 2.131262 3.876267 3.197595 4.744749 5.948834 7.265991 8.499376 1.107460 4.778196 3.589570 5.129212 4.800910 6.198766 5.928637 7.526094 7.303845 8.520421 9.418270 8.712926 1.798005 0.000000 3.715043 2.071078 4.448533 4.457426 4.920926 6.359946 7.480359 8.873612 1.102367 4.888557 4.898815 4.934587 4.930253 6.627678 6.623705 7.493081 7.488850 9.096424 9.684022 9.100097 1.803083 1.802819 0.000000 3.702483 4.491462 2.064160 4.674504 4.581252 4.821752 6.037383 6.733338 4.882048 1.102234 6.119190 4.453612 5.620036 4.031252 5.289956 5.939028 6.858846 7.114019 7.677659 6.226520 4.201856 5.450781 5.703511 0.000000 3.152902 3.276248 2.132780 4.538627 4.058957 4.848042 6.000203 7.044998 3.636350 1.108521 5.854214 3.702968 4.938691 4.379417 5.463118 5.764899 6.628183 7.516957 7.915514 6.763509 3.005076 4.467646 4.244966 1.799739 0.000000 3.118492 3.936661 2.136800 4.513151 3.290938 3.602408 4.593050 5.464898 4.796019 1.109957 5.813962 2.893363 4.349654 2.915753 4.363645 4.312829 5.401372 6.028193 6.309571 5.069917 4.439012 5.521977 5.482722 1.797704 1.801960 0.000000 3.118998 3.931264 4.516641 2.136777 3.294804 3.595049 4.585560 5.450451 4.787642 5.815643 1.109967 4.355980 2.904831 4.354934 2.902059 5.397965 4.307510 5.050890 6.296182 6.013113 5.500916 4.428736 5.487533 6.539649 6.267054 5.960849 0.000000 3.154299 3.275182 4.536424 2.132625 4.066873 4.844165 5.998028 7.035161 3.628370 5.853317 1.108513 4.951940 3.717515 5.457727 4.367354 6.631930 5.764238 6.747408 7.907325 7.506521 4.442931 2.989097 4.257140 6.579323 6.044618 6.267361 1.801892 0.000000 3.702703 4.491639 4.674236 2.064071 4.582128 4.808806 6.024404 6.710970 4.880659 6.118746 1.102245 5.622857 4.463447 5.273321 4.012175 6.849894 5.930180 6.199325 7.656619 7.089064 5.428043 4.205533 5.717912 6.628090 6.581705 6.535632 1.797740 1.799699 0.000000 1.1884782 0.4932898 0.4200103 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= 151 151 151 151 152 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 27312 LenC2= 5298 LenP2D= 17047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.72D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -791.581925561665 -791.671447510423 -0.089521948758 -791.932457397614 -0.261009887191 -791.941171754988 -0.008714357374 -791.946542987394 -0.005371232406 -791.946732861974 -0.000189874580 -791.946748732411 -0.000015870437 -791.946750846834 -0.000002114424 -791.946730641567 0.000020205268 -791.946730955199 -0.000000313632 -791.946730919649 0.000000035549 -791.946730977109 -0.000000057459 -791.946730978109 -0.000000001001 -791.946730978160 -0.000000000050 -791.946730978161 -0.000000000002 -791.946730978 15 7.892922950390e+02 -3.466939778974e+03 1.084288059937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39729386e-01 1.68520253e-02 6.77669958e-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 14 8 8 8 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 -0.031320201 -0.000594866 0.009139397 -0.006291878 0.000373332 0.022163860 0.005150186 -0.006318611 -0.024694258 0.005150483 0.006423506 -0.025152176 0.007146395 0.001121501 0.002156159 0.003249782 -0.001017121 0.003422262 0.000348387 0.000198437 -0.004207633 -0.006021099 0.000205953 0.000995299 0.022063915 -0.000336340 0.005582117 0.001637052 0.017756943 -0.002472070 0.001197097 -0.017746676 -0.002728697 -0.000129861 0.005068914 0.006090189 -0.000223991 -0.005413416 0.005619364 -0.000214384 0.005146579 -0.005200515 -0.000192679 -0.004740739 -0.005577600 0.001030481 0.005553206 0.006072570 0.001565047 -0.005715675 0.005745283 -0.000583587 -0.005199008 -0.005051511 -0.007790935 -0.000166711 0.001733306 -0.000915485 0.005352841 -0.004975115 0.003441134 0.004737898 -0.006916384 0.003251635 -0.004688653 -0.007115961 0.003655530 -0.000125552 0.005322156 0.000646932 0.003774917 -0.004508505 0.003958478 0.002544938 0.008316884 -0.007088050 0.003596056 0.006263856 -0.007155638 -0.003433060 0.006288867 0.003849432 -0.002496854 0.008345047 0.000585825 -0.003861738 -0.004656190 0.031320201 0.007935469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.960901038825 -791.960917469436 -0.000016430611 -791.960916905282 0.000000564155 -791.960917682960 -0.000000777678 -791.960917689086 -0.000000006127 -791.960917692794 -0.000000003708 -791.960917692879 -0.000000000085 -791.960917692901 -0.000000000023 -791.960917693 8 7.883782425242e+02 -3.424525438579e+03 1.063834104088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 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 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 -65.516185 -18.749729 -18.746947 -18.746934 -9.940213 -9.940179 -9.936716 -9.895438 -9.890936 -9.888914 -9.880484 -5.131485 -3.543474 -3.542737 -3.540116 -0.917711 -0.895059 -0.893337 -0.717600 -0.655939 -0.627725 -0.611180 -0.605884 -0.566203 -0.517439 -0.474415 -0.426467 -0.425639 -0.412460 -0.397632 -0.391708 -0.385056 -0.380478 -0.379274 -0.375776 -0.368045 -0.364579 -0.355405 -0.324648 -0.310226 -0.292707 -0.283114 -0.279355 -0.271065 -0.258271 -0.229303 -0.226013 -0.223279 -0.215623 0.011799 0.043685 0.051088 0.066626 0.087836 0.092935 0.097959 0.113420 0.119883 0.129561 0.135700 0.143780 0.150635 0.155642 0.163371 0.164128 0.167910 0.169814 0.174016 0.178295 0.182095 0.183946 0.196534 0.200818 0.209528 0.213926 0.217067 0.245773 0.250165 0.251214 0.269742 0.277486 0.279942 0.281079 0.290163 0.299936 0.307019 0.316129 0.323612 0.339394 0.344482 0.356188 0.399139 0.405172 0.431490 0.437705 0.440728 0.459040 0.488766 0.500324 0.506991 0.545589 0.583229 0.713085 0.733190 0.769826 0.778395 0.801280 0.820832 0.832022 0.847612 0.872809 0.877984 0.903006 0.938740 0.954514 0.982985 1.003620 1.016667 1.023860 1.040834 1.050284 1.063282 1.067372 1.080816 1.082504 1.094228 1.113292 1.127057 1.131895 1.151220 1.169502 1.185958 1.209927 1.210803 1.268285 1.421887 1.570081 1.607446 1.718859 4.946055 5.017881 5.024885 5.572857 22.484158 22.517863 22.518085 22.529592 22.608617 22.646555 22.671106 41.498186 41.500323 41.561749 142.920817 92.156671 29.118899 29.118745 29.118760 15.960239 15.960359 15.960143 15.958877 15.958783 15.956276 15.957693 13.064862 12.100160 12.098877 12.102986 2.530963 2.636635 2.664105 1.330303 1.398257 1.622814 1.660007 1.679414 1.431028 1.236877 1.795357 1.177811 1.761420 1.191239 1.205248 1.079905 1.144750 1.168869 1.149935 1.048065 1.591683 1.023847 1.321339 1.206653 1.061359 1.270037 1.628366 1.045677 1.852286 2.001096 2.142908 2.169407 2.104551 2.264584 2.201585 1.894639 1.570767 1.217557 1.177272 1.164750 1.664186 1.239267 1.236937 1.287344 1.668516 1.277205 1.178574 1.063977 1.225179 1.330177 0.997081 1.216958 1.193993 1.175139 0.971450 1.249810 1.370789 1.398053 1.377718 1.300317 1.296878 1.480734 1.044162 1.368841 1.610790 1.338111 1.438164 1.432944 1.467572 1.539853 1.945294 1.611958 1.498559 2.102333 1.659263 1.934669 2.243700 1.569698 2.365904 2.252215 1.428212 2.621105 2.474603 2.412778 2.464539 1.827871 2.153533 2.502438 2.618934 2.366898 2.764836 2.866265 2.861944 2.740591 2.716455 3.086231 2.994496 3.080088 3.082491 3.015107 3.063482 2.603574 2.761130 2.555706 2.673613 2.540266 2.777540 2.580509 2.667201 2.587759 2.657146 2.689798 2.636260 2.686400 2.622899 2.769480 2.744264 3.050551 2.607525 2.769977 2.784351 4.989657 4.979992 5.296723 9.665943 9.695886 9.702224 22.186880 57.392794 57.389572 57.390499 57.411245 57.406503 57.388650 57.371404 105.849089 105.850407 105.844399 369.884161 7.883782425242D+02 PT1390.700S Fri Jun 9 03:13:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Si O O O 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 1.575142 -0.572455 -0.563403 -0.563791 -0.954740 -0.292554 -0.346926 -0.699368 -0.513481 -0.522405 -0.522850 0.251174 0.250615 0.208519 0.208139 0.196987 0.195545 0.212744 0.219100 0.212607 0.222698 0.223415 0.230805 0.238706 0.221634 0.212121 0.211741 0.221998 0.238287 0.00000 -9.94018 -9.93672 -9.89544 -9.89094 -9.88891 -9.88048 -5.13148 -3.54347 -3.54274 -3.54012 -0.91771 -0.89506 -0.89334 -0.71760 -0.65594 -0.62773 -0.61118 -0.60588 -0.56620 -0.51744 -0.47441 -0.42647 -0.42564 -0.41246 -0.39763 -0.39171 -0.38506 -0.38048 -0.37927 -0.37578 -0.36805 -0.36458 -0.35540 -0.32465 -0.31023 -0.29271 -0.28311 -0.27935 -0.27107 -0.25827 -0.22930 -0.22601 -0.22328 -0.21562 0.01180 0.04369 0.05109 0.06663 0.08784 0.09293 0.09796 0.11342 0.11988 0.12956 0.13570 0.14378 0.15064 0.15564 0.16337 0.16413 0.16791 0.16981 0.17402 0.17830 0.18210 0.18395 0.19653 0.20082 0.20953 0.21393 0.21707 0.24577 0.25017 0.25121 0.26974 0.27749 0.27994 0.28108 0.29016 0.29994 0.30702 0.31613 0.32361 0.33939 0.34448 0.35619 0.39914 0.40517 0.43149 0.43770 0.44073 0.45904 0.48877 0.50032 0.50699 0.54559 0.58323 0.71309 0.73319 0.76983 0.77840 0.80128 0.82083 0.83202 0.84761 0.87281 0.87798 0.90301 0.93874 0.95451 0.98299 1.00362 1.01667 1.02386 1.04083 1.05028 1.06328 1.06737 1.08082 1.08250 1.09423 1.11329 1.12706 1.13189 1.15122 1.16950 1.18596 1.20993 1.21080 1.26829 1.42189 1.57008 1.60745 1.71886 4.94606 5.01788 5.02489 5.57286 22.48416 22.51786 22.51809 22.52959 22.60862 22.64656 22.67111 41.49819 41.50032 41.56175 142.92082 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 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 -65.51618 -18.74973 -18.74695 -18.74693 -9.94021 -9.94018 -9.93672 -9.89544 -9.89094 -9.88891 -9.88048 -5.13148 -3.54347 -3.54274 -3.54012 -0.91771 -0.89506 -0.89334 -0.71760 -0.65594 -0.62773 -0.61118 -0.60588 -0.56620 -0.51744 -0.47441 -0.42647 -0.42564 -0.41246 -0.39763 -0.39171 -0.38506 -0.38048 -0.37927 -0.37578 -0.36805 -0.36458 -0.35540 -0.32465 -0.31023 -0.29271 -0.28311 -0.27935 -0.27107 -0.25827 -0.22930 -0.22601 -0.22328 -0.21562 0.01180 0.04369 0.05109 0.06663 0.08784 0.09293 0.09796 0.11342 0.11988 0.12956 0.13570 0.14378 0.15064 0.15564 0.16337 0.16413 0.16791 0.16981 0.17402 0.17830 0.18210 0.18395 0.19653 0.20082 0.20953 0.21393 0.21707 0.24577 0.25017 0.25121 0.26974 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-0.21542 -0.90694 -0.09123 -0.19328 -0.35237 0.78272 -0.13284 0.12035 -0.42442 0.40075 -0.06907 -0.32171 -0.31238 -0.64930 0.48927 0.41114 -0.73219 -0.36563 -0.23320 0.87989 -0.24716 -0.03673 -0.02011 0.65220 0.81039 -0.39980 0.74427 -0.08502 -0.29415 0.34354 -0.12576 -0.66726 0.11111 0.98340 -0.37519 0.37367 -1.14916 -0.16909 -0.55728 0.70932 -0.23237 -0.24270 0.00495 0.12468 -0.30606 -0.33475 -0.02744 0.11299 0.00328 -0.10944 -0.09341 0.07538 -0.05286 -0.02989 -0.00550 0.01003 -0.00587 0.00993 -0.04614 0.03560 -0.02373 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 13 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|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 0.74953 1.22059 0.89630 1.08472 0.82680 0.12006 1.97618 1.97245 1.97102 0.00972 0.01200 0.01317 0.44998 0.39072 0.37263 0.16733 0.10411 0.12273 1.13226 0.85966 0.92029 0.93616 0.97278 1.27958 1.19595 0.24669 0.54477 0.50329 1.13224 0.85968 0.92053 0.93483 1.28885 0.96834 1.19664 0.54416 0.23580 0.49555 1.13224 0.85968 0.92044 0.93490 1.28895 0.96833 1.19674 0.54424 0.23610 0.49551 1.17420 0.81431 0.69760 0.80536 0.89416 0.91224 0.90249 0.19837 0.31069 0.21393 1.17431 0.81427 0.72250 0.61468 0.84153 0.92386 0.88106 0.02079 0.17957 0.11667 1.17432 0.81426 0.72439 0.60953 0.85076 0.91652 0.87933 0.04591 0.18943 0.13570 1.17426 0.81436 0.72491 0.68503 0.88585 0.91727 0.89656 0.17353 0.23000 0.19073 1.17437 0.81442 0.74669 0.66229 0.69422 0.96135 0.96581 0.05736 0.19679 0.20416 1.17437 0.81444 0.74538 0.66482 0.95530 0.70982 0.95743 0.18924 0.06752 0.21321 1.17437 0.81444 0.74540 0.66475 0.95493 0.70815 0.95944 0.18892 0.06640 0.21442 0.50507 0.24348 0.50503 0.24332 0.51257 0.28297 0.51258 0.28301 0.51377 0.29439 0.51377 0.29446 0.51064 0.27877 0.51126 0.27176 0.51063 0.27875 0.51344 0.26846 0.51351 0.26878 0.51414 0.25922 0.51386 0.24904 0.51369 0.27117 0.51395 0.28091 0.51396 0.28097 0.51371 0.27131 0.51386 0.24909 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 Si O O O 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 1.539966 -0.591441 -0.576636 -0.577131 -0.923355 -0.289244 -0.340146 -0.692503 -0.477464 -0.491525 -0.491232 0.251456 0.251652 0.204461 0.204410 0.191838 0.191776 0.210593 0.216986 0.210623 0.218096 0.217708 0.226635 0.237100 0.215135 0.205139 0.205069 0.214980 0.237053 0.00000 -1.67658687e-01 -4.80736517e-03 6.50703050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4261 -0.0122 1.6539 1.7080 -70.4738 -64.9886 -84.6995 -0.0007 1.8752 0.1461 2.9135 8.3987 -11.3122 -0.0007 1.8752 0.1461 33.8683 0.3723 -5.2242 9.9380 -0.0799 7.5192 -9.2209 0.0663 -9.7136 0.0686 -2487.5257 -815.8585 -421.7810 2.7639 20.0438 4.3314 -1.2903 -2.4499 -1.5389 -571.5181 -508.9490 -207.3467 -0.8236 -10.0423 1.3167 0 -791.9609177 7.084E-9 1.874E-5 2.1661125,6.2442545,-8.4103669,-0.0004844,1.3942024,0.1086114 C01 [X(C7H18O3Si1)] -0.1676587 -0.0048074 0.6507031 @ -0.000023901 0.000015517 0.000011197 -0.000050168 -0.000024552 0.000039650 0.000026788 -0.000014776 -0.000056359 0.000035766 0.000016473 -0.000065087 -0.000033071 0.000003985 -0.000045701 0.000013718 0.000002373 0.000051091 0.000003788 -0.000001343 0.000007403 -0.000007914 0.000000378 -0.000002345 0.000058643 0.000019344 -0.000019499 -0.000013800 0.000008485 0.000022302 -0.000020487 -0.000022388 0.000036698 0.000023353 0.000001331 0.000013784 0.000013449 -0.000007325 0.000004732 -0.000006503 0.000002709 -0.000001387 -0.000007183 -0.000002315 -0.000001573 0.000002804 0.000002830 0.000002394 0.000003329 0.000000873 0.000005508 -0.000000779 -0.000001480 0.000005265 -0.000001192 -0.000000053 0.000006212 -0.000001867 0.000000719 0.000004010 -0.000005263 -0.000002762 -0.000011730 -0.000006165 -0.000004848 0.000003869 -0.000001597 0.000006804 -0.000002829 -0.000001768 0.000000503 -0.000005879 0.000002726 0.000000820 -0.000002541 -0.000002352 0.000001096 -0.000001381 -0.000002346 0.000000208 0.000000900 0.000002396 -0.000000459 0.000002214 -0.000000402 -0.000002152 -0.000000918 160.15859999999998 AuxInfo=1/0/N:8,9,10,11,7,6,5,2,3,4,1/E:(2,3,4)(8,9,10)/rA:29SiOOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000070601 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H18O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.15859999999998 0 1 AuxInfo=1/0/N:8,9,10,11,7,6,5,2,3,4,1/E:(2,3,4)(8,9,10)/rA:29SiOOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20202.inp" -scrdir="/scratch/" chk=000070601-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 000070601 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 28 16 16 16 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 15.9949146 15.9949146 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 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 (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| 0.000089 0.000021 0.031281 0.010476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.813338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.3521829590 154 348 154 49 49 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 29 29 29 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 0 160.15859999999998 AuxInfo=1/0/N:8,9,10,11,7,6,5,2,3,4,1/E:(2,3,4)(8,9,10)/rA:29SiOOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.726312 0.000000 1.720941 2.849864 0.000000 1.720817 2.850710 2.653731 0.000000 1.892081 2.891068 3.023699 3.022584 0.000000 2.887752 4.292539 3.515240 3.505926 1.551346 0.000000 4.292962 5.468071 4.962293 4.953685 2.578082 1.546287 0.000000 5.458359 6.822524 5.869896 5.857226 3.957897 2.572696 1.544040 0.000000 2.835618 1.462138 3.481041 3.481920 4.317135 5.639196 6.893022 8.200252 0.000000 2.824433 3.529456 1.457113 4.077540 3.628716 4.108567 5.322726 6.217769 4.111648 0.000000 2.825019 3.527760 4.077783 1.456969 3.632092 4.100032 5.314878 6.202667 4.106859 5.465656 0.000000 2.476167 3.061417 3.283274 3.935290 1.108247 2.195281 2.820231 4.260420 4.480005 3.436472 4.641329 0.000000 2.475431 3.053992 3.935634 3.287752 1.108250 2.195412 2.818993 4.259287 4.472975 4.635158 3.447398 1.768601 0.000000 3.065756 4.588045 3.100477 3.771633 2.192489 1.109214 2.179756 2.796003 5.831422 3.487789 4.661372 2.558765 3.111061 0.000000 3.063679 4.582288 3.782550 3.087709 2.192445 1.109182 2.179687 2.795393 5.824932 4.671941 3.472618 3.110921 2.560025 1.768497 0.000000 4.579814 5.561778 5.123279 5.557756 2.800587 2.178813 1.109312 2.183771 6.999298 5.191606 6.050091 2.586847 3.133903 2.535549 3.093232 0.000000 4.577970 5.556366 5.563836 5.116427 2.799990 2.178702 1.109326 2.183688 6.993249 6.053583 5.186214 3.135194 2.584840 3.093221 2.535712 1.774743 0.000000 5.590572 7.041441 6.073718 5.655678 4.281604 2.838421 2.198162 1.106345 8.363477 6.640585 5.840975 4.823854 4.483809 3.156079 2.607566 3.109628 2.549718 0.000000 6.412275 7.666815 6.882958 6.871146 4.775813 3.536776 2.203675 1.105450 9.082026 7.140262 7.126479 4.947521 4.945963 3.813412 3.812903 2.531822 2.531754 1.787351 0.000000 5.592207 7.045891 5.670554 6.060186 4.282139 2.838585 2.198247 1.106348 8.368713 5.860780 6.624303 4.484986 4.823309 2.608388 3.155333 2.549977 3.109635 1.785094 1.787343 0.000000 3.129959 2.131574 3.184688 3.857901 4.741870 5.945336 7.265863 8.498625 1.107462 3.593082 4.755729 4.808261 5.120450 5.931484 6.185936 7.312276 7.520317 8.704907 9.419144 8.524902 0.000000 3.139890 2.131262 3.876267 3.197595 4.744750 5.948835 7.265991 8.499377 1.107461 4.778197 3.589571 5.129213 4.800910 6.198767 5.928638 7.526095 7.303845 8.520422 9.418271 8.712927 1.798005 0.000000 3.715043 2.071078 4.448534 4.457426 4.920927 6.359946 7.480359 8.873613 1.102367 4.888557 4.898816 4.934588 4.930253 6.627679 6.623706 7.493082 7.488850 9.096425 9.684023 9.100097 1.803083 1.802819 0.000000 3.702482 4.491461 2.064159 4.674504 4.581252 4.821752 6.037383 6.733338 4.882047 1.102234 6.119190 4.453612 5.620035 4.031252 5.289957 5.939028 6.858845 7.114020 7.677659 6.226521 4.201856 5.450781 5.703510 0.000000 3.152902 3.276248 2.132781 4.538626 4.058958 4.848042 6.000203 7.044998 3.636349 1.108521 5.854214 3.702969 4.938690 4.379417 5.463118 5.764899 6.628183 7.516957 7.915514 6.763509 3.005076 4.467647 4.244967 1.799738 0.000000 3.118492 3.936662 2.136800 4.513151 3.290938 3.602408 4.593050 5.464898 4.796019 1.109957 5.813962 2.893363 4.349654 2.915754 4.363646 4.312830 5.401372 6.028193 6.309571 5.069917 4.439012 5.521978 5.482722 1.797703 1.801960 0.000000 3.118998 3.931264 4.516641 2.136777 3.294804 3.595049 4.585561 5.450452 4.787643 5.815643 1.109967 4.355981 2.904831 4.354934 2.902059 5.397966 4.307510 5.050891 6.296182 6.013113 5.500916 4.428736 5.487533 6.539649 6.267054 5.960850 0.000000 3.154298 3.275182 4.536423 2.132624 4.066872 4.844164 5.998027 7.035161 3.628370 5.853317 1.108513 4.951941 3.717515 5.457727 4.367354 6.631930 5.764238 6.747408 7.907325 7.506520 4.442931 2.989097 4.257140 6.579323 6.044618 6.267361 1.801892 0.000000 3.702703 4.491638 4.674236 2.064071 4.582128 4.808805 6.024404 6.710970 4.880659 6.118746 1.102245 5.622858 4.463447 5.273321 4.012174 6.849895 5.930180 6.199325 7.656619 7.089064 5.428044 4.205534 5.717912 6.628090 6.581705 6.535633 1.797740 1.799699 0.000000 C7H18O3Si 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 0 160.15859999999998 AuxInfo=1/0/N:8,9,10,11,7,6,5,2,3,4,1/E:(2,3,4)(8,9,10)/rA:29SiOOOCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s7;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1884782 0.4932898 0.4200103 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= 5671 NPrTT= 27312 LenC2= 5298 LenP2D= 17047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.72D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -791.611744897345 -791.684523257036 -0.072778359691 -791.941039747934 -0.256516490898 -791.951941890450 -0.010902142516 -791.960162262248 -0.008220371798 -791.960545675189 -0.000383412942 -791.960565009927 -0.000019334738 -791.960567965376 -0.000002955449 -791.960921087589 -0.000353122213 -791.960921849323 -0.000000761734 -791.960921795732 0.000000053591 -791.960921958521 -0.000000162789 -791.960921961801 -0.000000003280 -791.960921962403 -0.000000000603 -791.960921962519 -0.000000000116 -791.960921962488 0.000000000031 -791.960921962 16 7.883782083234e+02 -3.424525350751e+03 1.063834037506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098430. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.72D-15 1.11D-09 XBig12= 9.12D+01 2.55D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.72D-15 1.11D-09 XBig12= 1.08D+01 6.21D-01. 87 vectors produced by pass 2 Test12= 5.72D-15 1.11D-09 XBig12= 2.51D-02 1.93D-02. 87 vectors produced by pass 3 Test12= 5.72D-15 1.11D-09 XBig12= 3.93D-06 2.29D-04. 38 vectors produced by pass 4 Test12= 5.72D-15 1.11D-09 XBig12= 1.79D-10 1.52D-06. 4 vectors produced by pass 5 Test12= 5.72D-15 1.11D-09 XBig12= 7.41D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 390 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.582 0.001 106.620 2.318 0.006 90.817 156.703 -0.011 159.696 0.671 -0.006 152.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1066S Fri Jun 9 03:18:13 2017 -65.51619 -18.74973 -18.74695 -18.74693 -9.94021 -9.94018 -9.93672 -9.89544 -9.89094 -9.88891 -9.88048 -5.13149 -3.54348 -3.54274 -3.54012 -0.91771 -0.89506 -0.89334 -0.71760 -0.65594 -0.62773 -0.61118 -0.60588 -0.56620 -0.51744 -0.47442 -0.42647 -0.42564 -0.41246 -0.39763 -0.39171 -0.38506 -0.38048 -0.37927 -0.37578 -0.36805 -0.36458 -0.35541 -0.32465 -0.31023 -0.29271 -0.28311 -0.27936 -0.27107 -0.25827 -0.22930 -0.22601 -0.22328 -0.21562 0.01180 0.04368 0.05109 0.06662 0.08783 0.09293 0.09796 0.11342 0.11988 0.12956 0.13570 0.14378 0.15063 0.15564 0.16337 0.16412 0.16791 0.16981 0.17402 0.17829 0.18209 0.18395 0.19653 0.20082 0.20953 0.21392 0.21707 0.24577 0.25017 0.25121 0.26974 0.27749 0.27994 0.28108 0.29016 0.29993 0.30702 0.31613 0.32361 0.33939 0.34448 0.35619 0.39914 0.40517 0.43149 0.43770 0.44073 0.45904 0.48876 0.50032 0.50699 0.54558 0.58322 0.71308 0.73319 0.76982 0.77839 0.80128 0.82083 0.83202 0.84761 0.87281 0.87799 0.90301 0.93874 0.95451 0.98299 1.00362 1.01667 1.02386 1.04083 1.05028 1.06328 1.06737 1.08082 1.08250 1.09423 1.11329 1.12706 1.13190 1.15122 1.16950 1.18596 1.20993 1.21080 1.26828 1.42189 1.57008 1.60745 1.71885 4.94605 5.01788 5.02488 5.57285 22.48416 22.51786 22.51808 22.52959 22.60862 22.64655 22.67111 41.49818 41.50032 41.56175 142.92081 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 Si O O O 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 1.539923 -0.591428 -0.576614 -0.577128 -0.923353 -0.289255 -0.340145 -0.692502 -0.477460 -0.491495 -0.491260 0.251456 0.251649 0.204462 0.204412 0.191839 0.191776 0.210592 0.216985 0.210622 0.218102 0.217709 0.226632 0.237094 0.215132 0.205135 0.205073 0.214986 0.237059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Si O O O C C C C C C C 1.539923 -0.591428 -0.576614 -0.577128 -0.420248 0.119619 0.043471 -0.054303 0.184983 0.165866 0.165858 0.00000 -1.62304292e-01 -4.97991041e-04 6.52109863e-01 1.22582212e+02 8.44316292e-04 1.06619649e+02 2.31833147e+00 5.72139810e-03 9.08169827e+01 -65.9288 -0.0007 0.0007 0.0007 4.1789 10.6799 11.2913 23.8661 37.8875 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -65.6147 14.9670 37.6505 53.3752 58.9322 65.4885 76.9024 83.9875 85.6199 114.9805 115.7161 143.6029 149.0778 215.9742 219.2581 237.1404 249.2700 294.7606 342.1833 400.4479 412.3427 566.7300 683.4512 711.9143 732.5703 779.2369 785.8105 886.4496 892.2108 1017.0953 1034.8253 1045.3113 1052.4154 1068.1018 1069.2964 1095.1376 1119.2865 1122.7464 1123.0201 1143.0065 1146.6175 1150.9742 1199.8629 1227.8693 1270.9804 1295.0071 1307.5834 1349.8365 1391.8227 1428.0973 1443.9991 1446.5085 1449.5315 1467.6230 1467.8233 1469.8912 1470.3516 1474.1768 1474.5368 1475.8070 1477.2970 1478.3073 1488.7989 2939.7871 2941.5533 2958.0016 2963.6624 2972.8012 2974.5497 2988.1346 3002.1785 3021.2404 3021.9594 3026.6519 3044.2927 3049.1361 3071.3167 3073.2443 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