Gaussian 09 GINC-KIMIK2022 CBGUSER 000266139 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 163.6128 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,4,1,3,2/E:(1,2,3)(4,5)/rA:27ClSiOCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21474.inp" -scrdir="/scratch/" chk=000266139.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266139 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 35 28 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 34.9688527 27.9769284 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 3 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 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 1 2 2 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 3 5 6 7 4 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.8065 1.5688 1.8862 1.8523 1.8523 1.4218 1.5314 1.5312 1.5317 1.1073 1.1072 1.1066 1.0982 1.0989 1.0983 1.1066 1.0988 1.0976 1.0938 1.0968 1.0974 1.0973 1.0936 1.0966 1.0939 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 3 3 3 8 8 9 1 1 1 2 2 11 2 2 2 13 13 14 2 2 2 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 7 6 7 7 8 9 10 9 10 10 2 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 105.9786 110.8123 110.8462 109.0968 109.1004 110.8611 106.4946 106.511 106.4108 112.3105 112.2992 112.2799 108.9074 107.491 107.4803 112.2739 112.3089 108.1602 107.4055 112.712 111.8495 108.1352 108.4499 108.1483 112.6887 107.4087 111.8671 108.1439 108.1542 108.4378 111.1168 111.5648 111.316 108.0071 106.599 108.0266 111.1609 111.1925 111.6198 106.5625 108.0584 108.0359 111.3073 111.5141 111.1579 107.9624 106.7367 107.956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 2 2 3 3 4 4 19 19 -1 -2 179.3562 estimate D2E/DX2|estimate D2E/DX2 178.2095 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 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 9 10 8 9 10 8 9 10 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 81.6082 -158.7175 -38.7599 -159.8641 -40.1898 79.7678 -36.8415 82.8329 -157.2095 179.8999 60.9784 -61.1703 60.543 -58.3784 179.4729 -60.7013 -179.6228 58.2285 -172.39 -53.3888 68.7265 -56.0788 62.9224 -174.9623 64.0875 -176.9113 -54.796 53.0673 172.0676 -69.0516 -63.2655 55.7347 174.6156 176.5703 -64.4294 54.4514 58.5846 179.1796 -60.0631 -57.6397 62.9552 -176.2875 174.6824 -64.7226 56.0346 58.6781 -59.8721 179.4064 174.8926 56.3425 -64.3791 -57.4193 -175.9694 63.3091 59.8777 -179.488 -58.9644 -56.2706 64.3638 -175.1127 176.0354 -63.3303 57.1932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 5253 NPrTT= 24569 LenC2= 4961 LenP2D= 15913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.93D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00259 0.00306 0.00338 0.00361 0.00750 0.01245 0.02527 0.04006 0.04093 0.04339 0.05059 0.05298 0.05416 0.05574 0.05593 0.05645 0.05705 0.05738 0.05815 0.06071 0.06084 0.06158 0.06241 0.06337 0.06622 0.08685 0.12573 0.13837 0.14644 0.15064 0.15693 0.15881 0.15984 0.15994 0.15997 0.16002 0.16007 0.16013 0.16034 0.16071 0.16130 0.16218 0.16361 0.16749 0.17172 0.19253 0.20044 0.20525 0.21176 0.22619 0.23273 0.24605 0.28890 0.30404 0.31198 0.32859 0.32896 0.32967 0.32970 0.33810 0.33836 0.33879 0.33891 0.33980 0.34004 0.34031 0.34076 0.34342 0.34357 0.34505 0.34691 0.35408 0.41588 0.58198 RFO step: Lambda=-1.60568486D-08. 1 2 0.00070413 0.00000030 0.00000027 0.00000010 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 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 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 3.59570 3.29699 3.62371 3.59696 3.60137 2.79720 2.92385 2.92359 2.91463 2.08028 2.08034 2.08898 2.08771 2.08742 2.08724 2.08988 2.08847 2.08773 2.08995 2.08606 2.08717 2.09139 2.08879 2.08545 2.08915 2.08595 1.72479 1.95306 1.98926 1.92029 1.91916 1.94517 1.89988 1.93179 1.82646 1.93762 1.93078 1.93412 1.91064 1.84989 1.84778 1.96665 1.96812 1.91320 1.91968 1.92933 1.94984 1.88689 1.88770 1.88869 1.94047 1.90729 1.95560 1.88432 1.89175 1.88218 1.94114 1.93168 1.91614 1.88663 1.89343 1.89364 1.92784 1.94047 1.92787 1.89690 1.89042 1.87882 1.91630 1.93714 1.92347 1.89860 1.88700 1.90041 2.56961 2.47486 1.55322 -2.77993 -0.73085 -2.54334 -0.59330 1.45578 -0.52709 1.42295 -2.81116 3.10862 1.05482 -1.12249 1.06169 -0.99211 3.11377 -1.08723 -3.14103 0.96485 -2.87619 -0.79381 1.31048 -0.97705 1.10533 -3.07356 1.15655 -3.04426 -0.93997 0.85258 2.93083 -1.26735 -1.06525 1.01299 3.09800 3.08368 -1.12125 0.96375 1.15359 -3.03211 -0.94213 -0.97704 1.12045 -3.07276 -3.13187 -1.03439 1.05559 0.98276 -1.12466 3.07381 3.09470 0.98728 -1.09743 -1.03556 3.14020 1.05549 1.00438 3.10409 -1.07238 -1.03913 1.06059 -3.11588 3.08721 -1.09626 1.01045 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00009 0.00008 0.00009 0.00008 0.00003 0.00002 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00011 -0.00010 0.00000 -0.00011 -0.00012 0.00019 0.00015 -0.00012 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00012 -0.00004 0.00006 -0.00004 0.00013 0.00003 -0.00021 0.00007 0.00005 0.00009 -0.00003 -0.00018 0.00004 0.00007 0.00003 0.00000 0.00005 0.00006 -0.00021 0.00008 0.00002 0.00009 -0.00004 -0.00007 -0.00008 0.00006 0.00004 0.00004 0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00017 0.00036 0.00023 0.00023 0.00032 0.00014 0.00014 0.00023 0.00036 0.00036 0.00045 0.00037 0.00048 0.00030 0.00047 0.00058 0.00039 0.00038 0.00049 0.00030 0.00082 0.00077 0.00064 0.00084 0.00079 0.00066 0.00074 0.00070 0.00056 0.00032 0.00027 0.00041 0.00026 0.00021 0.00035 0.00035 0.00030 0.00044 0.00015 0.00007 -0.00006 0.00021 0.00014 0.00001 0.00022 0.00015 0.00002 -0.00023 -0.00018 -0.00019 -0.00014 -0.00008 -0.00010 -0.00016 -0.00011 -0.00012 -0.00003 -0.00004 -0.00005 -0.00019 -0.00020 -0.00021 -0.00016 -0.00018 -0.00019 -0.00005 0.00003 -0.00001 0.00000 -0.00002 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00007 0.00008 -0.00009 0.00002 0.00004 0.00001 -0.00004 -0.00009 0.00004 0.00003 0.00004 -0.00002 0.00002 0.00003 -0.00003 0.00004 -0.00004 0.00001 -0.00008 0.00006 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00006 -0.00002 -0.00003 0.00000 0.00000 0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00026 0.00020 0.00034 0.00038 0.00051 0.00022 0.00026 0.00039 0.00028 0.00032 0.00044 0.00017 0.00017 0.00022 0.00028 0.00029 0.00033 0.00028 0.00028 0.00033 0.00037 0.00033 0.00031 0.00028 0.00024 0.00023 0.00028 0.00024 0.00023 0.00057 0.00057 0.00054 0.00050 0.00050 0.00047 0.00057 0.00058 0.00054 -0.00005 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00013 -0.00011 -0.00008 -0.00003 -0.00002 -0.00005 -0.00001 -0.00001 -0.00003 0.00008 0.00009 0.00006 0.00015 0.00017 0.00015 0.00018 0.00019 0.00017 0.00008 0.00009 0.00007 0.00011 -0.00006 0.00007 0.00009 0.00007 0.00008 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00012 -0.00018 0.00008 -0.00020 -0.00009 0.00024 0.00016 -0.00016 -0.00009 0.00003 0.00001 0.00005 -0.00002 -0.00010 -0.00001 0.00003 0.00000 0.00009 0.00005 -0.00028 0.00013 0.00005 0.00009 -0.00003 -0.00014 0.00001 0.00006 0.00003 0.00000 0.00005 0.00005 -0.00013 0.00006 0.00000 0.00006 -0.00005 -0.00009 -0.00003 0.00004 0.00001 0.00004 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00044 0.00056 0.00058 0.00062 0.00082 0.00037 0.00041 0.00061 0.00064 0.00068 0.00088 0.00054 0.00066 0.00052 0.00075 0.00087 0.00073 0.00065 0.00077 0.00063 0.00118 0.00110 0.00095 0.00112 0.00103 0.00089 0.00102 0.00094 0.00079 0.00089 0.00085 0.00095 0.00076 0.00072 0.00082 0.00092 0.00087 0.00098 0.00010 0.00005 -0.00005 0.00018 0.00013 0.00003 0.00009 0.00004 -0.00006 -0.00026 -0.00020 -0.00024 -0.00015 -0.00009 -0.00013 -0.00008 -0.00002 -0.00006 0.00013 0.00013 0.00010 -0.00001 -0.00001 -0.00004 -0.00009 -0.00009 -0.00011 3.59581 3.29693 3.62378 3.59705 3.60143 2.79728 2.92383 2.92364 2.91461 2.08028 2.08033 2.08897 2.08773 2.08741 2.08725 2.08986 2.08846 2.08771 2.08997 2.08607 2.08716 2.09138 2.08879 2.08546 2.08915 2.08594 1.72491 1.95288 1.98934 1.92009 1.91907 1.94540 1.90004 1.93164 1.82637 1.93765 1.93079 1.93417 1.91062 1.84979 1.84777 1.96668 1.96811 1.91329 1.91973 1.92904 1.94997 1.88694 1.88779 1.88866 1.94033 1.90729 1.95566 1.88435 1.89175 1.88223 1.94119 1.93155 1.91621 1.88663 1.89349 1.89359 1.92775 1.94045 1.92792 1.89692 1.89046 1.87884 1.91631 1.93711 1.92346 1.89861 1.88702 1.90041 2.56918 2.47542 1.55379 -2.77931 -0.73003 -2.54297 -0.59289 1.45639 -0.52645 1.42363 -2.81027 3.10916 1.05548 -1.12197 1.06245 -0.99124 3.11450 -1.08657 -3.14026 0.96548 -2.87501 -0.79272 1.31143 -0.97593 1.10636 -3.07267 1.15757 -3.04332 -0.93918 0.85347 2.93167 -1.26640 -1.06449 1.01371 3.09882 3.08460 -1.12038 0.96473 1.15369 -3.03205 -0.94218 -0.97686 1.12058 -3.07273 -3.13179 -1.03435 1.05553 0.98250 -1.12486 3.07357 3.09455 0.98719 -1.09756 -1.03564 3.14018 1.05543 1.00451 3.10422 -1.07228 -1.03914 1.06058 -3.11592 3.08712 -1.09635 1.01034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.002200 0.000704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.687215e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 3 5 6 7 4 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 1.9028 1.7447 1.9176 1.9034 1.9058 1.4802 1.5472 1.5471 1.5424 1.1008 1.1009 1.1054 1.1048 1.1046 1.1045 1.1059 1.1052 1.1048 1.106 1.1039 1.1045 1.1067 1.1053 1.1036 1.1055 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 3 3 3 8 8 9 1 1 1 2 2 11 2 2 2 13 13 14 2 2 2 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 7 6 7 7 8 9 10 9 10 10 2 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 98.8231 111.9019 113.9762 110.0246 109.9598 111.4498 108.8552 110.6837 104.6487 111.0173 110.6258 110.8169 109.4718 105.9908 105.87 112.6805 112.7647 109.6183 109.9898 110.5423 111.7177 108.1108 108.1573 108.2138 111.1806 109.2795 112.0476 107.9638 108.3892 107.8409 111.2191 110.6773 109.787 108.096 108.4855 108.4976 110.4571 111.181 110.4589 108.6845 108.3129 107.6486 109.7959 110.9899 110.2064 108.7817 108.1174 108.8855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 2 3 4 19 -1 147.228 -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 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 3 9 9 9 10 10 10 3 3 3 8 8 8 10 10 10 3 3 3 8 8 8 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 9 10 8 9 10 8 9 10 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 88.9928 -159.2782 -41.8748 -145.7225 -33.9935 83.4098 -30.1999 81.5291 -161.0676 178.1109 60.4368 -64.3137 60.8304 -56.8436 178.4058 -62.2934 -179.9675 55.282 -164.7938 -45.4821 75.0849 -55.9809 63.3308 -176.1022 66.2652 -174.4231 -53.856 48.8493 167.9241 -72.6137 -61.0345 58.0403 177.5025 176.682 -64.2432 55.2191 66.0959 -173.7269 -53.98 -55.9802 64.197 -176.0562 -179.4432 -59.266 60.4808 56.308 -64.4384 176.1162 177.3134 56.567 -62.8784 -59.3333 179.9203 60.4749 57.5465 177.8514 -61.4429 -59.5375 60.7674 -178.5269 176.8839 -62.8112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.6128 AuxInfo=1/0/N:8,9,10,6,7,5,4,1,3,2/E:(1,2,3)(4,5)/rA:27ClSiOCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.004870 0.000000 4.333638 1.568843 0.000000 5.658383 2.990299 1.421757 0.000000 1.806474 1.886179 2.765521 3.968579 0.000000 3.537481 1.852324 2.820891 4.032367 3.045469 0.000000 3.539594 1.852310 2.821449 4.028959 3.045526 3.050540 0.000000 6.180927 3.726797 2.367057 1.531403 4.516138 5.153155 4.202463 0.000000 6.629654 3.711443 2.367180 1.531245 5.098534 4.210512 4.578643 2.543680 0.000000 5.908182 3.740110 2.366043 1.531741 4.142931 4.581640 5.152441 2.543925 2.543506 0.000000 2.385763 2.523304 3.052950 4.055254 1.107300 3.272950 4.022484 4.812051 5.189662 3.827931 0.000000 2.385571 2.523728 3.054943 4.055447 1.107238 4.022654 3.272332 4.236373 5.371630 4.235543 1.793416 0.000000 3.047940 2.425266 3.721146 5.027609 3.167599 1.106579 3.255138 6.041079 5.294167 5.537849 3.475673 4.193177 0.000000 3.947139 2.491603 3.071663 4.074922 3.306254 1.098231 4.017971 5.389342 4.234920 4.276513 3.154763 4.328444 1.785263 0.000000 4.503995 2.480654 3.170262 4.206728 4.015454 1.098855 3.245369 5.317432 4.002928 4.968718 4.310173 4.905030 1.789316 1.779151 0.000000 3.954588 2.491308 3.069825 4.065799 3.308904 4.017672 1.098263 3.838741 4.804558 5.213502 4.329782 3.157104 4.270787 4.896428 4.256968 0.000000 3.047724 2.425295 3.721262 5.024442 3.164765 3.258199 1.106575 5.246048 5.594636 6.020974 4.191452 3.469880 3.075323 4.272145 3.552954 1.785384 0.000000 4.503346 2.480851 3.173645 4.207486 4.015356 3.242967 1.098823 4.405561 4.393009 5.503857 4.904729 4.310790 3.544704 4.256665 3.054278 1.779216 1.789149 0.000000 6.255681 3.720070 2.623521 2.181950 4.765297 5.164948 3.713628 1.097555 2.791613 3.498057 5.270929 4.497212 5.994818 5.602297 5.186623 3.266265 4.790551 3.746005 0.000000 7.233248 4.778051 3.335891 2.184666 5.529693 6.098341 5.260743 1.093750 2.838112 2.852253 5.724047 5.215062 7.037538 6.244406 6.197397 4.865977 6.318771 5.378919 1.772884 0.000000 5.758418 3.761097 2.637929 2.183866 4.097614 5.395522 4.225596 1.096790 3.499530 2.782280 4.410882 3.585630 6.164217 5.637501 5.749695 3.700281 5.160754 4.671867 1.759361 1.772485 0.000000 6.538816 3.716471 2.625044 2.182278 5.119775 3.727400 4.825621 3.498142 1.097443 2.790144 5.079987 5.598752 4.831946 3.564578 3.462416 5.267021 5.729693 4.628584 3.780131 3.858077 4.339529 0.000000 6.723240 3.720781 2.634960 2.182574 5.343535 4.227663 4.155045 2.782761 1.097311 3.498879 5.637367 5.607091 5.248309 4.501458 3.821156 4.386318 5.191354 3.744502 2.580628 3.167345 3.781083 1.759271 0.000000 7.640973 4.765612 3.336268 2.185102 6.040318 5.270372 5.591587 2.850103 1.093606 2.841273 6.057113 6.226162 6.363413 5.206485 5.038050 5.714221 6.634743 5.377970 3.199898 2.709879 3.862505 1.773253 1.772894 0.000000 5.458230 3.771536 2.634973 2.183934 3.674542 4.843177 5.178195 2.783952 3.499109 1.096630 3.292621 3.582410 5.662923 4.569353 5.422252 5.123689 5.952018 5.727264 3.774793 3.188975 2.571998 3.784690 4.340315 3.856611 0.000000 6.983855 4.789214 3.334963 2.184468 5.205897 5.589906 6.098655 2.848807 2.840140 1.093926 4.862377 5.211970 6.580421 5.242993 5.881438 6.082552 7.019804 6.371696 3.866563 2.723764 3.181557 3.183707 3.855706 2.702290 1.771775 0.000000 5.796349 3.748192 2.625749 2.182554 4.154466 4.150957 5.384172 3.498343 2.788439 1.097278 3.653008 4.502856 5.104733 3.616852 4.562236 5.650875 6.156104 5.711737 4.337038 3.867768 3.775652 2.585390 3.783334 3.181535 1.760584 1.772228 0.000000 1.6151124 0.4926364 0.4736964 -9.88194 -9.88143 -9.88141 -9.85957 -9.85954 -9.16293 -6.98843 -6.97488 -6.97464 -5.08203 -3.49555 -3.49090 -3.49003 -0.91969 -0.77429 -0.72505 -0.63939 -0.62716 -0.62686 -0.61041 -0.59005 -0.54494 -0.44718 -0.40744 -0.40663 -0.40417 -0.39471 -0.36826 -0.36527 -0.35672 -0.35512 -0.35013 -0.34149 -0.34092 -0.32847 -0.32073 -0.31505 -0.31282 -0.30083 -0.28431 -0.25027 -0.24488 -0.21662 -0.21077 0.00051 0.06385 0.07079 0.08878 0.09158 0.09451 0.11473 0.11691 0.11776 0.12237 0.13044 0.14478 0.16134 0.16521 0.16723 0.17595 0.18113 0.18444 0.19089 0.19457 0.20420 0.20685 0.21282 0.21817 0.22116 0.23343 0.25404 0.25864 0.26480 0.27702 0.27857 0.29520 0.30022 0.30168 0.32129 0.33998 0.34805 0.36292 0.36921 0.37099 0.37374 0.39945 0.40580 0.42994 0.44250 0.47510 0.48338 0.53645 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68285 -65.45866 -18.72700 -9.97153 -9.91631 -9.88194 -9.88143 -9.88141 -9.85957 -9.85954 -9.16293 -6.98843 -6.97488 -6.97464 -5.08203 -3.49555 -3.49090 -3.49003 -0.91969 -0.77429 -0.72505 -0.63939 -0.62716 -0.62686 -0.61041 -0.59005 -0.54494 -0.44718 -0.40744 -0.40663 -0.40417 -0.39471 -0.36826 -0.36527 -0.35672 -0.35512 -0.35013 -0.34149 -0.34092 -0.32847 -0.32073 -0.31505 -0.31282 -0.30083 -0.28431 -0.25027 -0.24488 -0.21662 -0.21077 0.00051 0.06385 0.07079 0.08878 0.09158 0.09451 0.11473 0.11691 0.11776 0.12237 0.13044 0.14478 0.16134 0.16521 0.16723 0.17595 0.18113 0.18444 0.19089 0.19457 0.20420 0.20685 0.21282 0.21817 0.22116 0.23343 0.25404 0.25864 0.26480 0.27702 0.27857 0.29520 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1.547235 4.808524 4.990800 3.728441 0.000000 6.448272 3.341052 2.490432 1.547096 5.030075 3.639249 3.959605 2.550384 0.000000 6.814306 4.095962 2.392612 1.542353 4.993563 4.904635 5.196350 2.540484 2.543299 0.000000 2.446716 2.552826 3.014370 4.476282 1.100838 3.347543 4.103042 5.274416 5.286325 4.916353 0.000000 2.445000 2.553969 3.050228 4.400828 1.100869 4.102454 3.336563 4.654377 5.425174 5.103379 1.799316 0.000000 3.228006 2.506719 3.942399 4.959571 3.295830 1.105443 3.407633 5.898366 4.688216 5.964745 3.572633 4.314348 0.000000 4.084220 2.513826 3.161813 4.072483 3.366319 1.104769 4.098442 5.352750 3.843748 4.714830 3.213579 4.383817 1.789355 0.000000 4.655683 2.529674 3.405524 3.924918 4.099034 1.104617 3.332671 4.951595 3.209941 4.986214 4.384654 4.983479 1.789757 1.789851 0.000000 4.085383 2.524471 3.244109 3.830315 3.357020 4.104583 1.104518 3.408429 4.349329 5.216493 4.373448 3.190700 4.416143 4.956871 4.342192 0.000000 3.254843 2.499348 3.970554 4.805917 3.302279 3.379919 1.105916 4.826632 4.938053 6.215163 4.322063 3.572168 3.270860 4.395426 3.651383 1.787868 0.000000 4.681817 2.536644 3.434107 3.732961 4.103522 3.349292 1.105173 3.659632 3.562742 5.262675 4.988893 4.374381 3.704582 4.343837 3.158376 1.792078 1.787002 0.000000 6.110244 3.416754 2.781475 2.202687 4.736621 4.797543 2.974238 1.104780 2.782416 3.509922 5.398778 4.597472 5.586321 5.374103 4.688320 2.611417 4.049010 2.777742 0.000000 7.512013 4.665248 3.428111 2.196707 5.900570 5.855434 4.677095 1.105955 2.840516 2.789869 6.318980 5.745079 6.806541 6.175420 5.673880 4.356561 5.775384 4.430536 1.789610 0.000000 6.304392 3.887446 2.662046 2.183785 4.628826 5.480896 4.046069 1.103898 3.505313 2.785241 5.068774 4.246442 6.327563 5.789613 5.636604 3.501947 5.082021 4.238165 1.792342 1.793433 0.000000 6.388192 3.432885 2.725860 2.192672 5.038684 3.216728 4.425910 3.511851 1.104481 2.789984 5.113819 5.614311 4.294184 3.169232 2.774097 4.988657 5.283980 4.113643 3.792364 3.854695 4.348798 0.000000 6.136688 3.091963 2.801652 2.203543 4.954455 3.354219 3.254596 2.787111 1.106714 3.513443 5.402722 5.372421 4.274506 3.858676 2.769526 3.757054 4.175135 2.644229 2.561294 3.180271 3.786086 1.796626 0.000000 7.538298 4.422676 3.447484 2.193339 6.089283 4.693486 4.859996 2.826078 1.105339 2.799574 6.330911 6.412357 5.731784 4.857978 4.152821 5.148144 5.861518 4.331467 3.153624 2.668356 3.843663 1.791322 1.785593 0.000000 6.726252 4.333963 2.603702 2.179366 4.834046 5.411693 5.447142 2.776270 3.499835 1.103575 4.703613 4.748982 6.400882 5.209957 5.675407 5.297653 6.435056 5.697396 3.795360 3.127461 2.564275 3.786153 4.355083 3.819794 0.000000 7.863194 5.037907 3.379216 2.196046 6.057890 5.772554 5.937038 2.805289 2.825518 1.105533 6.018957 6.128157 6.857503 5.610582 5.694214 5.911346 6.999610 5.848410 3.818439 2.599523 3.161014 3.183439 3.837540 2.630076 1.796023 0.000000 6.776012 4.186906 2.643152 2.184813 5.016887 4.617252 5.576543 3.501902 2.773057 1.103836 4.742668 5.316450 5.679642 4.198069 4.733913 5.774770 6.512331 5.666094 4.358375 3.809236 3.788347 2.562801 3.795317 3.127957 1.787161 1.797399 0.000000 1.7015422 0.4553800 0.4485274 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= 145 145 145 145 146 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 24569 LenC2= 4939 LenP2D= 15846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.93D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1100.61233189431 -1100.70873077329 -0.096398878985 -1100.98151753456 -0.272786761270 -1100.99815893191 -0.016641397349 -1101.01783308414 -0.019674152225 -1101.01811137189 -0.000278287755 -1101.01812765963 -0.000016287744 -1101.01813190963 -0.000004249995 -1101.01820855153 -0.000076641898 -1101.01820904799 -0.000000496461 -1101.01820900710 0.000000040892 -1101.01820910335 -0.000000096257 -1101.01820910571 -0.000000002360 -1101.01820910582 -0.000000000106 -1101.01820910583 -0.000000000005 -1101.01820911 15 1.097685622391e+03 -4.152342316448e+03 1.178114939713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18848789e+00 2.66890411e-02 -7.24863667e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 14 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 0.036263388 -0.003646621 0.001809080 0.054547327 -0.013688891 0.001456465 -0.069655257 0.020280153 -0.001188603 0.009408920 -0.002193188 0.000319682 -0.021059587 0.019229166 0.001461526 0.011114768 -0.008724080 0.008673359 0.012272269 -0.006007177 -0.009447844 -0.004370747 0.002010559 -0.005188672 -0.005597329 -0.004133741 0.001106248 -0.004607092 0.003855419 0.003771883 -0.000264890 -0.001218190 -0.002408037 -0.000518216 -0.001876132 0.001859803 -0.000409610 -0.003465431 0.003607726 -0.001108814 0.001901185 0.003239494 -0.001117910 -0.003551931 -0.000513922 -0.000745152 0.002741348 -0.002721695 0.000091218 -0.002295450 -0.004465973 -0.001012319 -0.003586421 -0.000705980 0.000469326 -0.005440682 -0.001162690 -0.007899390 0.001985249 -0.000604724 0.002958068 0.004931027 0.001976915 0.001832021 0.001186950 0.005218922 0.001470204 -0.001238205 -0.005460875 -0.007999019 0.001621605 -0.000141195 0.003094210 0.003608984 -0.003938905 -0.007778574 0.002138055 -0.000038561 0.000622186 -0.004423561 0.003486574 0.069655257 0.012119483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1101.04501001714 -1101.04501803935 -0.000008022209 -1101.04501788600 0.000000153352 -1101.04501808541 -0.000000199407 -1101.04501808586 -0.000000000456 -1101.04501808656 -0.000000000695 -1101.04501808656 0.000000000000 -1101.04501809 7 1.096847076097e+03 -4.119063150527e+03 1.161940487906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 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 -100.683705 -65.474696 -18.738748 -9.965089 -9.930898 -9.890366 -9.884417 -9.879720 -9.878418 -9.874773 -9.162076 -6.987903 -6.974256 -6.973986 -5.093127 -3.505797 -3.502964 -3.502016 -0.892281 -0.754531 -0.713003 -0.643721 -0.625415 -0.619341 -0.616587 -0.598048 -0.510315 -0.441942 -0.403466 -0.401287 -0.399015 -0.394768 -0.373565 -0.367279 -0.355838 -0.353555 -0.351050 -0.345780 -0.343900 -0.323171 -0.321576 -0.313122 -0.305027 -0.297866 -0.282230 -0.247287 -0.242878 -0.230663 -0.213854 -0.034007 0.037757 0.051609 0.070552 0.077978 0.086814 0.107444 0.111714 0.118505 0.119833 0.121507 0.132135 0.146711 0.156062 0.164478 0.171893 0.175312 0.178666 0.185551 0.187056 0.196112 0.201612 0.207611 0.214633 0.218598 0.229837 0.252107 0.261855 0.264271 0.272236 0.281139 0.287604 0.293193 0.313687 0.321137 0.331164 0.354547 0.366623 0.373069 0.376154 0.388778 0.400880 0.418507 0.431023 0.460126 0.478347 0.489413 0.511439 0.518997 0.556094 0.615812 0.634658 0.706705 0.722158 0.784944 0.818298 0.858417 0.875842 0.901679 0.911414 0.932224 0.958071 0.967103 0.971972 0.995924 1.048543 1.058821 1.066827 1.091983 1.097923 1.104734 1.125624 1.131533 1.139335 1.142440 1.164368 1.179128 1.196118 1.219943 1.269164 1.284075 1.299361 1.666950 4.977257 4.995929 5.075885 5.578248 5.904933 5.915261 5.930156 8.669032 22.473960 22.548452 22.595108 22.604846 22.624833 22.636804 22.643862 41.543672 142.929058 217.538743 137.017232 92.155900 29.118865 15.964035 15.956761 15.955952 15.956017 15.955918 15.955551 15.955509 21.398711 20.480198 20.497704 20.498183 13.060342 12.093546 12.097549 12.099415 2.497749 2.623475 1.611606 1.412235 1.338751 1.339724 1.341850 1.868279 1.701267 1.410332 1.253045 1.063212 1.058234 1.007155 1.012332 1.062969 1.023522 1.673205 1.010398 1.046359 1.026067 1.525911 1.073606 1.394457 1.277594 1.424661 1.356131 2.297099 2.225259 2.122672 2.126996 2.420519 1.500254 1.228140 1.784596 1.227438 1.265698 1.038042 1.230700 1.263828 1.155717 1.110799 1.003308 1.217444 0.907954 0.966217 1.037100 1.122250 1.323647 1.147911 1.340451 1.394591 1.172283 1.353489 1.295047 1.353892 1.455108 1.592751 1.532047 1.553047 1.422606 1.352017 1.300995 1.372886 1.398562 1.120976 1.697939 1.335753 1.974028 1.099317 2.192173 2.152833 1.938101 2.285465 1.669296 1.832949 2.190045 2.044895 2.238588 2.714116 2.176724 3.018597 2.300952 3.212704 3.062263 2.741668 2.995937 3.020428 2.825786 3.051062 3.067220 3.288496 3.045770 3.085551 2.883171 2.848928 2.779403 2.746614 2.668475 2.646521 2.600167 2.667484 2.720466 2.679419 2.741878 2.803226 2.640991 2.694148 2.727315 2.671632 2.628254 2.949771 2.751945 5.155967 9.678506 9.686946 9.774847 22.121369 16.519489 16.539193 16.566643 34.745480 57.417278 57.394096 57.392483 57.394193 57.397316 57.371971 57.396398 105.846871 369.849348 561.711283 1.096847076097D+03 PT1978.700S Sun Mar 4 09:52:53 2018 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 Cl Si 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 -0.055479 1.536593 -0.737257 0.445939 -0.941617 -1.041894 -1.043505 -0.709596 -0.709114 -0.710047 0.277852 0.276782 0.244863 0.239815 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0.26632 -0.20410 0.77455 0.16814 0.00015 -0.06142 -0.05688 -0.04791 0.00358 0.00547 0.00339 -0.00356 -0.06923 -0.00204 -0.00826 -0.02523 0.05180 0.05719 -0.12424 0.00553 -0.00949 -0.00074 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 H 1S|2S|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 0.74383 1.22404 0.97395 1.01251 1.07827 0.93456 1.78487 1.79947 1.80291 0.22945 0.22823 0.22810 0.68727 0.87428 0.91687 0.65958 0.92665 0.99627 0.74955 1.22056 0.89646 1.08490 0.82127 0.22998 1.96945 1.97484 1.97710 0.01345 0.01040 0.00922 0.36224 0.43636 0.46504 0.08509 0.12569 0.15695 1.13224 0.85969 0.91444 0.95745 0.97304 1.20910 1.26688 0.28045 0.50607 0.52711 1.17459 0.81407 0.75358 0.41763 0.68681 0.88773 0.88746 0.00219 0.01330 0.01449 1.17441 0.81417 0.71477 0.90579 0.71905 0.93371 0.96180 0.13302 0.24258 0.28176 1.17415 0.81444 0.70271 0.83713 0.91489 0.92296 0.92223 0.23069 0.25634 0.25450 1.17415 0.81443 0.70188 0.83900 0.91296 0.91477 0.93067 0.24578 0.23681 0.27095 1.17427 0.81427 0.72752 0.69342 0.91801 0.92364 0.86507 0.20847 0.23376 0.13522 1.17426 0.81428 0.72683 0.70000 0.91823 0.86898 0.92176 0.21867 0.13956 0.22447 1.17427 0.81426 0.72827 0.68473 0.90304 0.90096 0.90251 0.18385 0.19579 0.19745 0.50523 0.20724 0.50566 0.20970 0.50012 0.24606 0.50177 0.25262 0.50336 0.25829 0.50224 0.25240 0.49990 0.24028 0.50279 0.26496 0.51281 0.26285 0.50944 0.28437 0.50939 0.26209 0.50989 0.25941 0.51231 0.27940 0.50919 0.27310 0.50951 0.26242 0.50978 0.29716 0.51012 0.26781 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 Cl Si 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 -0.101116 1.411451 -0.626469 0.348161 -0.881068 -1.030041 -1.041415 -0.693648 -0.707044 -0.685137 0.287525 0.284645 0.253821 0.245606 0.238354 0.245356 0.259826 0.232245 0.224341 0.206195 0.228526 0.230698 0.208283 0.217711 0.228067 0.193062 0.222065 0.00000 -1.11095663e+00 -3.03105644e-01 -1.98105826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8238 -0.7704 -0.5035 2.9700 -87.1432 -76.9920 -77.4081 -0.0184 0.2269 -0.3386 -6.6288 3.5224 3.1063 -0.0184 0.2269 -0.3386 -190.6396 -7.5041 14.1840 -36.7988 -8.9009 0.3942 -39.1384 -0.7649 0.2199 1.1542 -2888.2317 -564.8250 -531.8692 13.2606 -32.7232 63.1522 5.8832 -29.2655 4.7481 -539.0682 -541.0497 -186.5808 2.6308 -9.0975 27.4074 0 -1101.0450181 8.0E-9 1.278E-5 -4.9283223,2.6188338,2.3094885,-0.0136749,0.1686937,-0.2517608 C01 [X(C7H17Cl1O1Si1)] -1.1109566 -0.3031056 -0.1981058 @ 0.000000422 0.000021341 -0.000005484 0.000002365 0.000022610 -0.000026422 -0.000000671 -0.000006050 0.000037337 -0.000038827 0.000009656 -0.000026597 0.000005296 0.000018889 -0.000002128 0.000027707 -0.000024021 0.000001581 0.000017275 0.000000210 -0.000021774 0.000007326 -0.000008251 0.000004885 0.000000764 -0.000029471 0.000006745 0.000004844 -0.000013839 0.000008540 -0.000005604 0.000000100 0.000005217 -0.000011612 0.000013463 0.000004106 0.000010570 0.000015560 -0.000004883 0.000000263 0.000010019 -0.000005499 0.000013018 0.000003076 -0.000002830 0.000007394 0.000015992 -0.000001617 -0.000003793 0.000007500 -0.000000796 -0.000004571 0.000017890 -0.000006410 -0.000008123 0.000000477 0.000005244 -0.000011253 -0.000007479 0.000007965 -0.000015321 -0.000000030 0.000005003 0.000009233 -0.000007044 -0.000001500 0.000006415 -0.000003538 -0.000002470 0.000006699 -0.000014489 0.000000389 -0.000012266 -0.000007024 0.000009110 -0.000004415 -0.000019192 0.000007679 -0.000003136 -0.000016356 0.000004611 163.6128 AuxInfo=1/0/N:8,9,10,6,7,5,4,1,3,2/E:(1,2,3)(4,5)/rA:27ClSiOCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266139 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H17ClOSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.6128 0 1 AuxInfo=1/0/N:8,9,10,6,7,5,4,1,3,2/E:(1,2,3)(4,5)/rA:27ClSiOCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22322.inp" -scrdir="/scratch/" chk=000266139-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 000266139 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 35 28 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 34.9688527 27.9769284 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 3 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 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| 0.000220 0.000062 0.084944 0.033171 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.887318e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.2305481666 150 332 150 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 27 27 27 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 0 163.6128 AuxInfo=1/0/N:8,9,10,6,7,5,4,1,3,2/E:(1,2,3)(4,5)/rA:27ClSiOCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.119324 0.000000 4.508018 1.744692 0.000000 5.923870 2.951379 1.480213 0.000000 1.902762 1.917587 2.783419 4.244524 0.000000 3.681358 1.903428 3.023986 3.933244 3.130474 0.000000 3.700567 1.905760 3.062372 3.752181 3.131141 3.147697 0.000000 6.414924 3.636054 2.462778 1.547236 4.808524 4.990800 3.728442 0.000000 6.448272 3.341052 2.490432 1.547096 5.030075 3.639249 3.959605 2.550384 0.000000 6.814306 4.095962 2.392613 1.542354 4.993564 4.904635 5.196350 2.540484 2.543299 0.000000 2.446716 2.552826 3.014371 4.476282 1.100839 3.347543 4.103043 5.274416 5.286325 4.916354 0.000000 2.445001 2.553969 3.050227 4.400827 1.100869 4.102455 3.336563 4.654377 5.425175 5.103380 1.799316 0.000000 3.228006 2.506719 3.942399 4.959570 3.295830 1.105443 3.407633 5.898366 4.688216 5.964745 3.572634 4.314349 0.000000 4.084220 2.513827 3.161814 4.072483 3.366320 1.104770 4.098443 5.352751 3.843748 4.714830 3.213580 4.383818 1.789355 0.000000 4.655683 2.529674 3.405524 3.924918 4.099033 1.104617 3.332671 4.951595 3.209941 4.986214 4.384654 4.983479 1.789757 1.789851 0.000000 4.085384 2.524471 3.244108 3.830315 3.357020 4.104583 1.104518 3.408429 4.349328 5.216494 4.373449 3.190701 4.416143 4.956872 4.342193 0.000000 3.254843 2.499348 3.970554 4.805917 3.302279 3.379919 1.105916 4.826632 4.938053 6.215163 4.322063 3.572169 3.270859 4.395426 3.651383 1.787868 0.000000 4.681817 2.536643 3.434107 3.732960 4.103522 3.349292 1.105173 3.659632 3.562741 5.262675 4.988894 4.374381 3.704582 4.343838 3.158376 1.792079 1.787003 0.000000 6.110245 3.416754 2.781474 2.202687 4.736621 4.797542 2.974238 1.104781 2.782415 3.509922 5.398778 4.597472 5.586321 5.374103 4.688320 2.611417 4.049010 2.777742 0.000000 7.512013 4.665248 3.428111 2.196707 5.900569 5.855434 4.677095 1.105955 2.840516 2.789869 6.318981 5.745079 6.806541 6.175420 5.673880 4.356561 5.775384 4.430536 1.789610 0.000000 6.304392 3.887446 2.662046 2.183785 4.628826 5.480895 4.046069 1.103897 3.505313 2.785242 5.068774 4.246442 6.327563 5.789613 5.636604 3.501947 5.082021 4.238164 1.792342 1.793432 0.000000 6.388191 3.432885 2.725860 2.192672 5.038683 3.216727 4.425910 3.511851 1.104481 2.789984 5.113819 5.614311 4.294183 3.169232 2.774097 4.988656 5.283979 4.113642 3.792364 3.854695 4.348797 0.000000 6.136688 3.091963 2.801652 2.203543 4.954454 3.354218 3.254596 2.787111 1.106714 3.513443 5.402722 5.372421 4.274505 3.858676 2.769527 3.757053 4.175135 2.644228 2.561294 3.180271 3.786085 1.796626 0.000000 7.538298 4.422676 3.447484 2.193340 6.089283 4.693485 4.859996 2.826078 1.105339 2.799574 6.330911 6.412358 5.731784 4.857977 4.152821 5.148144 5.861518 4.331467 3.153624 2.668356 3.843664 1.791322 1.785593 0.000000 6.726252 4.333964 2.603703 2.179367 4.834046 5.411693 5.447143 2.776270 3.499835 1.103575 4.703613 4.748982 6.400882 5.209958 5.675407 5.297654 6.435057 5.697397 3.795361 3.127461 2.564276 3.786153 4.355083 3.819795 0.000000 7.863194 5.037907 3.379216 2.196046 6.057890 5.772554 5.937038 2.805289 2.825518 1.105533 6.018957 6.128157 6.857503 5.610582 5.694214 5.911345 6.999610 5.848410 3.818439 2.599523 3.161014 3.183440 3.837540 2.630076 1.796022 0.000000 6.776012 4.186906 2.643153 2.184813 5.016887 4.617251 5.576544 3.501902 2.773057 1.103836 4.742668 5.316450 5.679642 4.198069 4.733913 5.774770 6.512330 5.666094 4.358375 3.809236 3.788347 2.562802 3.795317 3.127957 1.787161 1.797399 0.000000 C7H17ClOSi 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 0 163.6128 AuxInfo=1/0/N:8,9,10,6,7,5,4,1,3,2/E:(1,2,3)(4,5)/rA:27ClSiOCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s2;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7015421 0.4553800 0.4485274 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= 5253 NPrTT= 24569 LenC2= 4939 LenP2D= 15846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.93D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 145 145 145 145 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1100.66650994810 -1100.75773811790 -0.091228169799 -1101.00495059025 -0.247212472349 -1101.00389175975 0.001058830500 -1101.04451170475 -0.040619945001 -1101.04477078050 -0.000259075749 -1101.04481354682 -0.000042766322 -1101.04482104836 -0.000007501535 -1101.04506420526 -0.000243156899 -1101.04506460646 -0.000000401200 -1101.04506460697 -0.000000000514 -1101.04506467041 -0.000000063437 -1101.04506467406 -0.000000003650 -1101.04506467444 -0.000000000380 -1101.04506467447 -0.000000000032 -1101.04506467448 -0.000000000009 -1101.04506467 16 1.096846988316e+03 -4.119063128630e+03 1.161940527474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.89D-15 1.19D-09 XBig12= 1.29D+02 4.05D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.89D-15 1.19D-09 XBig12= 1.11D+01 9.78D-01. 81 vectors produced by pass 2 Test12= 5.89D-15 1.19D-09 XBig12= 1.32D-01 5.38D-02. 81 vectors produced by pass 3 Test12= 5.89D-15 1.19D-09 XBig12= 4.41D-05 6.68D-04. 35 vectors produced by pass 4 Test12= 5.89D-15 1.19D-09 XBig12= 2.63D-09 5.54D-06. 3 vectors produced by pass 5 Test12= 5.89D-15 1.19D-09 XBig12= 1.20D-13 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.514 5.033 99.970 1.711 -0.187 99.852 200.866 11.751 158.670 4.645 3.364 154.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT991.500S Sun Mar 4 09:57:08 2018 -100.68371 -65.47470 -18.73875 -9.96508 -9.93090 -9.89035 -9.88440 -9.87971 -9.87843 -9.87480 -9.16208 -6.98790 -6.97426 -6.97399 -5.09312 -3.50580 -3.50296 -3.50201 -0.89228 -0.75453 -0.71299 -0.64373 -0.62541 -0.61934 -0.61659 -0.59805 -0.51031 -0.44194 -0.40346 -0.40128 -0.39901 -0.39477 -0.37358 -0.36728 -0.35584 -0.35355 -0.35105 -0.34578 -0.34390 -0.32317 -0.32157 -0.31312 -0.30502 -0.29786 -0.28224 -0.24729 -0.24288 -0.23066 -0.21385 -0.03401 0.03766 0.05160 0.07055 0.07796 0.08681 0.10744 0.11171 0.11850 0.11983 0.12152 0.13213 0.14671 0.15606 0.16449 0.17189 0.17531 0.17867 0.18556 0.18705 0.19612 0.20162 0.20762 0.21464 0.21860 0.22984 0.25209 0.26184 0.26428 0.27223 0.28115 0.28762 0.29315 0.31370 0.32115 0.33118 0.35455 0.36664 0.37307 0.37616 0.38878 0.40087 0.41852 0.43104 0.46014 0.47835 0.48942 0.51147 0.51901 0.55608 0.61579 0.63463 0.70670 0.72215 0.78496 0.81828 0.85842 0.87581 0.90166 0.91143 0.93222 0.95809 0.96711 0.97198 0.99593 1.04854 1.05882 1.06682 1.09198 1.09792 1.10474 1.12562 1.13154 1.13934 1.14245 1.16437 1.17913 1.19613 1.21994 1.26915 1.28409 1.29937 1.66695 4.97727 4.99595 5.07588 5.57825 5.90495 5.91524 5.93016 8.66903 22.47397 22.54845 22.59510 22.60483 22.62485 22.63681 22.64387 41.54367 142.92906 217.53874 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 Cl Si 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 -0.101123 1.410545 -0.626341 0.348456 -0.880889 -1.029952 -1.041332 -0.693670 -0.707002 -0.685062 0.287507 0.284608 0.253876 0.245697 0.238460 0.245373 0.259856 0.232275 0.224311 0.206163 0.228499 0.230704 0.208265 0.217655 0.228027 0.193048 0.222048 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Si O C C C C C C C -0.101123 1.410545 -0.626341 0.348456 -0.308773 -0.291919 -0.303829 -0.034698 -0.050379 -0.041939 0.00000 -1.09638056e+00 3.52241609e-01 1.96182055e-01 1.35513894e+02 5.03252920e+00 9.99695261e+01 1.71147842e+00 -1.87333996e-01 9.98521663e+01 -23.3451 -0.0016 0.0012 0.0018 10.8216 14.3656 35.5450 47.6634 71.1720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4408 46.8654 71.0482 79.5476 140.8190 151.4738 173.2183 179.3843 180.7767 183.5258 204.7219 228.6819 244.7460 253.6565 257.8137 330.3472 334.6018 383.3694 434.6331 460.6753 554.9229 593.1904 651.1497 691.5279 724.1787 745.2080 777.8132 809.9039 862.9147 889.4327 898.6949 906.6648 910.1676 940.9075 972.3699 1019.0935 1024.0491 1073.0950 1183.2273 1189.1354 1243.3082 1253.5226 1299.2052 1307.8881 1369.1839 1371.4549 1394.4704 1413.8282 1442.5922 1444.1852 1446.7604 1451.8453 1456.6105 1462.0088 1463.6104 1473.5375 1475.1752 1490.5421 2973.1555 2980.0927 2985.2112 2987.8620 2988.7002 3052.7666 3066.5589 3076.1721 3082.7902 3086.4427 3088.3882 3092.2970 3093.1275 3095.6796 3097.7982 3098.3355 3138.2461 3.4071 3.7638 3.4648 3.9563 1.2815 2.2412 1.0450 1.2586 2.0371 2.9730 2.9508 2.2590 1.3422 1.5690 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