Gaussian 09 GINC-KIMIK2028 CBGUSER 000062449 EM64L-G09RevD.01 3-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 183.6008999999999 0 1 AuxInfo=1/0/N:9,10,11,7,8,6,1,3,4,5,2/E:(1,2,3)(8,9,10)/rA:26ClSiOOOCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s1s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20388.inp" -scrdir="/scratch/" chk=000062449.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 000062449 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 35 28 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 15.9949146 15.9949146 15.9949146 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 3 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 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 1 2 2 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 8 3 4 5 6 9 10 11 7 12 13 8 14 15 16 17 18 19 20 21 22 23 24 25 26 1.7786 1.678 1.677 1.6776 1.8788 1.4207 1.4202 1.4203 1.533 1.0965 1.0965 1.5239 1.0978 1.0978 1.0941 1.0942 1.0955 1.0955 1.0944 1.0944 1.0955 1.0954 1.0953 1.0955 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 2 2 2 7 7 12 6 6 6 8 8 14 1 1 1 7 7 16 3 3 3 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 2 2 2 2 2 2 3 4 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 4 5 6 5 6 6 9 10 11 7 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 109.3111 108.6647 109.3055 108.9358 110.5875 110.004 119.3713 119.5809 119.5045 115.3921 108.3917 107.9897 109.1851 109.1578 106.3446 111.0218 109.8566 109.8577 109.7085 109.4946 106.8081 110.4282 107.6311 107.712 111.1684 111.1473 108.6174 111.2499 111.2661 108.0574 110.1959 107.9704 107.9615 108.0489 111.4344 111.1162 107.9554 107.9145 110.2275 111.1307 111.4865 108.0258 110.2417 107.882 107.9249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 4 6 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 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 7 12 13 7 12 13 7 12 13 18 19 20 21 22 23 24 25 26 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 -58.8313 59.9398 -179.9994 -60.3933 -178.9957 59.9937 59.6334 178.6403 -59.9926 179.9988 -57.2381 57.5822 59.6085 -177.6284 -62.8081 -60.766 61.9972 176.8175 61.6901 -61.597 -179.9526 177.343 58.902 -64.4506 64.7338 -58.6854 -177.105 -178.0391 60.4336 -56.7801 59.6206 -61.9067 -179.1204 -56.2482 -177.7754 65.0108 179.433 60.0378 -61.084 -58.953 -178.3482 60.53 57.961 -61.4342 177.444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 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 26 26 26 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= 5460 NPrTT= 25925 LenC2= 5007 LenP2D= 16016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.11D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00127 0.00305 0.00334 0.00449 0.01087 0.01447 0.02989 0.03327 0.03740 0.03754 0.04604 0.04895 0.04906 0.05653 0.06240 0.07726 0.07940 0.08240 0.08600 0.09927 0.09974 0.10069 0.10527 0.10529 0.10550 0.11923 0.12049 0.12323 0.13379 0.15437 0.15858 0.15922 0.15976 0.16000 0.16000 0.16001 0.16002 0.16025 0.16270 0.18042 0.18897 0.19443 0.20795 0.21900 0.22477 0.24349 0.24995 0.27324 0.29456 0.30818 0.32893 0.33925 0.33945 0.34073 0.34098 0.34182 0.34183 0.34185 0.34203 0.34205 0.34275 0.34308 0.34321 0.34336 0.34482 0.35931 0.38268 0.38763 0.42403 0.42971 0.43419 RFO step: Lambda=-6.65891201D-08. 1 2 3 0.00237081 0.00000558 0.00000000 0.00000300 0.00000004 0.00000004 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 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 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 3.58279 3.25702 3.24408 3.24488 3.58237 2.76546 2.75437 2.75500 2.93618 2.09389 2.09407 2.88988 2.08998 2.08984 2.08125 2.08123 2.09199 2.09245 2.08265 2.08227 2.09429 2.09691 2.09701 2.09413 2.08224 1.96154 1.95565 1.83425 1.76685 1.97316 1.97720 2.19431 2.19966 2.19691 1.97120 1.88940 1.88611 1.92996 1.92958 1.85306 1.92469 1.92772 1.92721 1.91253 1.91306 1.85748 1.93146 1.83537 1.83542 1.96401 1.96430 1.92464 1.93829 1.94605 1.86466 1.89654 1.90767 1.91017 1.86079 1.95034 1.95326 1.90324 1.89744 1.89740 1.95363 1.94975 1.86064 1.89771 1.89719 1.90356 -0.99818 0.97777 3.13214 -1.01980 -3.10932 1.05325 1.07437 -3.11510 -0.99732 3.13218 -1.00797 0.99197 0.98676 3.12980 -1.15344 -1.01048 1.13256 3.13250 1.19985 -0.91804 -3.00441 -3.12680 1.07843 -1.05424 1.03040 -1.10250 3.10276 -3.13179 1.03486 -1.01492 1.03112 -1.08542 -3.13520 -1.01604 -3.13258 1.10083 -3.14069 1.09480 -1.09275 -1.01513 -3.06282 1.03281 1.01722 -1.03047 3.06516 -0.00005 0.00000 0.00001 0.00002 0.00000 -0.00007 0.00004 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 -0.00002 0.00003 0.00002 0.00006 -0.00004 -0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -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 0.00004 0.00003 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 0.00024 0.00003 0.00007 -0.00006 -0.00006 0.00009 0.00006 -0.00009 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00005 -0.00003 -0.00013 0.00020 -0.00003 0.00005 -0.00016 -0.00037 -0.00040 0.00026 -0.00010 -0.00019 0.00005 0.00003 -0.00008 -0.00004 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00006 -0.00011 -0.00011 0.00007 0.00009 0.00009 0.00016 0.00007 -0.00005 -0.00009 -0.00007 -0.00003 -0.00008 -0.00002 0.00004 0.00006 0.00002 -0.00001 0.00012 -0.00002 -0.00009 -0.00003 -0.00001 0.00003 -0.00195 -0.00175 -0.00180 0.00374 0.00368 0.00352 -0.00123 -0.00118 -0.00107 -0.00074 -0.00057 -0.00082 -0.00058 -0.00041 -0.00065 -0.00084 -0.00067 -0.00092 0.00116 0.00111 0.00113 -0.00075 -0.00076 -0.00075 -0.00052 -0.00055 -0.00051 0.00042 0.00044 0.00039 0.00032 0.00035 0.00029 0.00037 0.00040 0.00034 0.00005 0.00018 -0.00007 0.00006 0.00019 -0.00007 0.00007 0.00020 -0.00005 -0.00024 -0.00005 -0.00002 -0.00001 0.00000 -0.00008 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00006 0.00013 -0.00007 -0.00009 -0.00002 -0.00001 0.00022 0.00014 0.00013 -0.00006 0.00004 -0.00001 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00003 0.00007 0.00007 -0.00006 -0.00005 -0.00005 -0.00019 0.00004 0.00019 -0.00002 0.00001 -0.00003 0.00007 -0.00002 -0.00008 0.00001 0.00003 0.00000 -0.00009 -0.00002 0.00010 -0.00001 0.00002 0.00000 -0.00063 -0.00062 -0.00060 0.00163 0.00150 0.00157 -0.00026 -0.00018 -0.00026 -0.00041 -0.00042 -0.00036 -0.00043 -0.00044 -0.00038 -0.00029 -0.00031 -0.00025 -0.00067 -0.00055 -0.00065 -0.00055 -0.00059 -0.00052 -0.00014 -0.00004 -0.00010 0.00004 0.00005 0.00007 0.00004 0.00005 0.00006 -0.00001 -0.00001 0.00001 0.00005 -0.00003 0.00013 0.00003 -0.00005 0.00011 0.00005 -0.00002 0.00013 0.00009 0.00018 0.00000 0.00006 -0.00006 -0.00014 0.00010 0.00008 -0.00010 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00010 -0.00019 0.00011 -0.00005 0.00004 0.00005 -0.00023 -0.00027 0.00020 -0.00006 -0.00021 0.00005 0.00003 -0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00004 -0.00003 0.00002 0.00004 0.00004 -0.00003 0.00012 0.00015 -0.00011 -0.00006 -0.00007 -0.00001 -0.00004 -0.00004 0.00007 0.00005 -0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00001 0.00003 -0.00258 -0.00238 -0.00239 0.00537 0.00518 0.00509 -0.00148 -0.00136 -0.00133 -0.00115 -0.00099 -0.00118 -0.00101 -0.00085 -0.00104 -0.00114 -0.00098 -0.00116 0.00049 0.00056 0.00048 -0.00130 -0.00135 -0.00127 -0.00066 -0.00059 -0.00061 0.00046 0.00049 0.00045 0.00036 0.00039 0.00035 0.00036 0.00039 0.00035 0.00010 0.00016 0.00006 0.00008 0.00014 0.00004 0.00012 0.00018 0.00008 3.58288 3.25721 3.24408 3.24494 3.58231 2.76532 2.75448 2.75508 2.93607 2.09391 2.09409 2.88988 2.08998 2.08984 2.08125 2.08122 2.09201 2.09249 2.08267 2.08226 2.09427 2.09690 2.09701 2.09413 2.08224 1.96156 1.95575 1.83406 1.76696 1.97311 1.97724 2.19437 2.19943 2.19664 1.97140 1.88934 1.88590 1.93002 1.92962 1.85302 1.92467 1.92773 1.92720 1.91251 1.91307 1.85752 1.93143 1.83533 1.83538 1.96403 1.96434 1.92468 1.93825 1.94617 1.86481 1.89643 1.90761 1.91010 1.86078 1.95030 1.95322 1.90331 1.89749 1.89739 1.95366 1.94970 1.86066 1.89767 1.89720 1.90359 -1.00076 0.97540 3.12974 -1.01443 -3.10414 1.05834 1.07289 -3.11646 -0.99865 3.13103 -1.00896 0.99079 0.98575 3.12895 -1.15448 -1.01162 1.13158 3.13133 1.20033 -0.91748 -3.00392 -3.12810 1.07708 -1.05551 1.02974 -1.10309 3.10215 -3.13133 1.03535 -1.01446 1.03148 -1.08503 -3.13484 -1.01568 -3.13219 1.10118 -3.14059 1.09496 -1.09269 -1.01505 -3.06268 1.03285 1.01734 -1.03029 3.06524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.009502 0.002371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209737e-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 1 2 2 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 8 3 4 5 6 9 10 11 7 12 13 8 14 15 16 17 18 19 20 21 22 23 24 25 26 1.8959 1.7235 1.7167 1.7171 1.8957 1.4634 1.4576 1.4579 1.5538 1.108 1.1081 1.5293 1.106 1.1059 1.1014 1.1013 1.107 1.1073 1.1021 1.1019 1.1082 1.1096 1.1097 1.1082 1.1019 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 2 2 2 7 7 12 6 6 6 8 8 14 1 1 1 7 7 16 3 3 3 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 2 2 2 2 2 2 3 4 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 4 5 6 5 6 6 9 10 11 7 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.388 112.0507 105.0949 101.2333 113.0536 113.2853 125.7248 126.0312 125.8735 112.9413 108.2547 108.0659 110.5788 110.5569 106.1725 110.2766 110.4503 110.4212 109.5798 109.6102 106.426 110.6646 105.1588 105.1616 112.5296 112.5463 110.2737 111.0556 111.5007 106.8372 108.6636 109.3013 109.4445 106.6156 111.7463 111.9137 109.0474 108.7153 108.7131 111.9347 111.7123 106.6071 108.7305 108.7009 109.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 6 3 5 6 3 4 6 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 13 13 13 6 6 6 14 14 14 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 12 13 7 12 13 7 12 13 18 19 20 21 22 23 24 25 26 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 -57.1917 56.0222 179.4581 -58.4301 -178.1509 60.3467 61.5569 -178.4821 -57.142 179.4605 -57.7522 56.8358 56.5372 179.3245 -66.0874 -57.8964 64.8909 179.4789 68.7461 -52.5999 -172.1398 -179.1524 61.7894 -60.4037 59.0375 -63.1687 177.775 -179.4384 59.2929 -58.1505 59.0786 -62.1901 -179.6335 -58.2149 -179.4837 63.0729 -179.9483 62.7276 -62.6101 -58.1626 -175.4866 59.1756 58.2823 -59.0418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.6008999999999 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0.25852 0.52000 0.26911 0.52013 0.26947 0.51872 0.25816 0.51733 0.24075 1.8927 0.0315 2.7390 3.3294 -89.3039 -71.0147 -89.1569 0.0542 -2.5764 0.0174 -6.1454 12.1438 -5.9984 0.0542 -2.5764 0.0174 179.6015 0.1599 4.4079 33.4643 -0.1804 15.5442 9.7561 -0.0426 -1.1676 0.1938 -3535.2807 -780.2562 -345.7718 1.4803 -25.9902 -0.0444 -0.2610 -23.0445 -0.1502 -678.9762 -597.8401 -197.6104 0.1834 -16.6139 0.1437 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 0 183.6008999999999 AuxInfo=1/0/N:9,10,11,7,8,6,1,3,4,5,2/E:(1,2,3)(8,9,10)/rA:26ClSiOOOCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s1s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.697392 0.000000 7.073919 1.723542 0.000000 6.033163 1.716692 2.858582 0.000000 6.060778 1.717117 2.853289 2.654053 0.000000 4.234629 1.895709 2.875076 3.014879 3.019237 0.000000 2.824809 2.881681 4.275747 3.481612 3.499939 1.553757 0.000000 1.895933 4.252192 5.403087 4.902975 4.925151 2.529756 1.529257 0.000000 8.450889 2.838600 1.463418 3.511750 3.495221 4.306455 5.629935 6.835086 0.000000 6.429034 2.831106 3.521136 1.457551 4.080941 3.660065 4.126164 5.314851 4.101784 0.000000 6.420267 2.829814 3.536744 4.080644 1.457885 3.636403 4.108519 5.302742 4.117706 5.474306 0.000000 4.551252 2.477379 3.041818 3.927334 3.274463 1.108040 2.202771 2.778708 4.459128 4.664467 3.440540 0.000000 4.547290 2.474787 3.031066 3.276173 3.928909 1.108134 2.202561 2.771504 4.453495 3.472750 4.641080 1.771921 0.000000 2.980278 3.074332 4.585396 3.766347 3.101086 2.199577 1.105970 2.166882 5.838339 4.698198 3.497738 2.564012 3.118699 0.000000 2.981825 3.063812 4.572988 3.069043 3.775210 2.199150 1.105896 2.167217 5.827218 3.508521 4.676031 3.118494 2.568992 1.771411 0.000000 2.428907 4.600594 5.567526 5.108032 5.577775 2.828246 2.200517 1.101351 7.007846 5.223859 6.087509 3.179456 2.617221 3.102474 2.534445 0.000000 2.428937 4.606958 5.576598 5.563368 5.135947 2.827531 2.200713 1.101337 7.015998 6.102868 5.217864 2.624116 3.167276 2.535095 3.102883 1.807349 0.000000 8.778605 3.193701 2.128660 3.298478 3.980473 4.757354 5.980786 7.236279 1.107032 3.606516 4.863890 5.125449 4.777976 6.266420 5.977709 7.323399 7.564486 0.000000 8.712089 3.088244 2.134352 3.800807 3.154431 4.719386 5.907845 7.198656 1.107279 4.666307 3.592275 4.800912 5.092246 5.910123 6.140992 7.523422 7.331209 1.798922 0.000000 9.123193 3.711236 2.071355 4.515496 4.416992 4.898275 6.339018 7.405255 1.102090 4.957980 4.818160 4.879197 4.921779 6.604217 6.630621 7.507286 7.481982 1.801848 1.803648 0.000000 6.902998 3.703453 4.485153 2.063277 4.671019 4.606952 4.832125 6.031483 4.878520 1.101888 6.118772 5.642749 4.487866 5.307085 4.047025 5.964067 6.898823 4.241687 5.325207 5.783579 0.000000 7.288973 3.149366 3.256870 2.132984 4.520921 4.093497 4.870770 5.997566 3.598420 1.108249 5.841550 4.971654 3.750493 5.488373 4.405042 5.818534 6.691850 2.943944 4.331117 4.317140 1.799842 0.000000 5.708271 3.142985 3.926132 2.136114 4.542783 3.346994 3.655443 4.616946 4.778878 1.109639 5.853003 4.404374 2.947765 4.424367 2.971122 4.365112 5.478648 4.420551 5.429591 5.536298 1.797249 1.802387 0.000000 5.675432 3.131837 3.945181 4.519337 2.136702 3.307808 3.612815 4.584887 4.800460 5.837638 1.109689 2.907475 4.366432 2.929655 4.376199 5.446212 4.344484 5.594685 4.446840 5.410083 6.551032 6.274405 6.016618 0.000000 7.269129 3.156437 3.284298 4.542326 2.132796 4.064450 4.847804 5.973691 3.635547 5.855649 1.108167 3.705411 4.942304 4.388168 5.466326 6.665962 5.795256 4.532161 3.026297 4.152419 6.574420 6.024211 6.294348 1.802557 0.000000 6.902047 3.702724 4.497094 4.671531 2.063444 4.588021 4.820507 6.025867 4.889058 6.119344 1.101874 4.458817 5.624397 4.041796 5.291077 6.889695 5.964033 5.550376 4.192306 5.632831 6.617968 6.556763 6.570997 1.797115 1.799971 0.000000 1.1831838 0.3417636 0.3055573 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 25925 LenC2= 4978 LenP2D= 15806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.06D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1211.77182910800 -1211.83751552199 -0.065686413991 -1212.06255606172 -0.225040539733 -1212.06640323398 -0.003847172258 -1212.07536555512 -0.008962321137 -1212.07564539849 -0.000279843374 -1212.07566447268 -0.000019074192 -1212.07566850565 -0.000004032968 -1212.07559476163 0.000073744016 -1212.07559508295 -0.000000321316 -1212.07559504282 0.000000040132 -1212.07559512455 -0.000000081735 -1212.07559512671 -0.000000002154 -1212.07559512683 -0.000000000118 -1212.07559512681 0.000000000015 -1212.07559512682 -0.000000000013 -1212.07559513 16 1.208444293166e+03 -4.608606443121e+03 1.316431364900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.44626247e-01 1.23808743e-02 1.07759132e+00 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 17 14 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035061623 0.000200126 -0.023464024 -0.027476087 -0.002026543 0.006715830 -0.008287002 0.000339135 0.022565379 0.003882191 -0.007613960 -0.023813970 0.003729881 0.007658423 -0.024478257 0.002911000 0.000601829 0.005749441 0.004368365 0.000379947 -0.002304535 0.026409443 -0.000566425 0.017696125 0.022858549 0.000186395 0.004961851 0.001190196 0.018711785 -0.002195085 0.001840102 -0.018495447 -0.002634526 0.000999878 -0.005446628 0.005903230 0.000446131 0.005575494 0.006263461 -0.001448167 -0.003884156 -0.004360613 -0.001365472 0.003904053 -0.004551721 0.000323124 0.004566484 0.003329312 0.000044280 -0.004444670 0.003411068 0.003140832 0.004791207 -0.006918853 0.003142688 -0.004510579 -0.007051964 0.003508419 -0.000007372 0.005159324 0.000401151 0.003648310 -0.004440852 0.003992623 0.002595804 0.008166095 -0.007040741 0.003629263 0.006231016 -0.007044131 -0.003774729 0.006323331 0.004057215 -0.002372805 0.008210071 0.000477156 -0.003644942 -0.004471132 0.035061623 0.009955856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1212.09263185025 -1212.09269908930 -0.000067239056 -1212.09269899454 0.000000094767 -1212.09293115651 -0.000232161979 -1212.09293162138 -0.000000464870 -1212.09293199467 -0.000000373286 -1212.09293212461 -0.000000129945 -1212.09293213099 -0.000000006371 -1212.09293213193 -0.000000000947 -1212.09293213197 -0.000000000035 -1212.09293213198 -0.000000000015 -1212.09293213 11 1.207495312639e+03 -4.559244275083e+03 1.292560525229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.680129 -65.527817 -18.759311 -18.756018 -18.755748 -9.955989 -9.947346 -9.947281 -9.944576 -9.916526 -9.905482 -9.158828 -6.984469 -6.971021 -6.970855 -5.143031 -3.555015 -3.554200 -3.551802 -0.926830 -0.903855 -0.902529 -0.769536 -0.708181 -0.640580 -0.621251 -0.613608 -0.608232 -0.546284 -0.483983 -0.444082 -0.435074 -0.425658 -0.408997 -0.399749 -0.392340 -0.388824 -0.387434 -0.384174 -0.378107 -0.376248 -0.373347 -0.324375 -0.316311 -0.312872 -0.281844 -0.267072 -0.248890 -0.246537 -0.238085 -0.234774 -0.232915 -0.224859 -0.027318 0.006738 0.035798 0.042951 0.059048 0.082919 0.091437 0.092560 0.104692 0.122137 0.123886 0.136460 0.143382 0.145252 0.155208 0.157982 0.161347 0.165287 0.167294 0.172956 0.189845 0.192442 0.197607 0.207376 0.225102 0.235079 0.240062 0.256591 0.269323 0.270115 0.282274 0.283997 0.291086 0.298427 0.315914 0.326048 0.338566 0.369047 0.379930 0.413760 0.415847 0.423416 0.441675 0.465884 0.479724 0.488723 0.537181 0.634670 0.700884 0.713639 0.723883 0.725070 0.760507 0.771046 0.791016 0.808643 0.821697 0.838977 0.862316 0.871101 0.895095 0.929113 0.939633 0.998045 1.000374 1.019215 1.030473 1.034419 1.041155 1.053142 1.070400 1.074212 1.081028 1.105202 1.120265 1.134045 1.154012 1.176058 1.199632 1.212171 1.360269 1.559877 1.597987 1.705850 4.939237 5.002472 5.008766 5.555728 5.910353 5.913044 5.932884 8.694306 22.473091 22.505384 22.510496 22.511298 22.593166 22.638982 41.489005 41.490924 41.550625 142.903744 217.571553 137.017124 92.156726 29.118880 29.118704 29.118702 15.958099 15.960251 15.960334 15.960163 15.958217 15.956344 21.398311 20.479866 20.497347 20.497571 13.064997 12.100050 12.098982 12.103326 2.533828 2.641079 2.667515 2.138733 1.950894 1.690454 1.680481 1.682535 1.811987 1.365497 1.799187 0.964685 1.768163 1.471771 1.250503 1.085085 1.150750 1.222056 1.170947 1.177368 1.635427 1.540398 1.134783 1.398817 1.872757 1.091938 1.968820 2.005214 2.311807 2.299407 2.186440 2.173420 2.118760 2.262156 2.450935 2.241670 1.877729 1.576198 1.182616 1.357021 1.665688 1.186964 1.307392 1.299376 1.931647 1.406525 1.190099 1.180702 1.235021 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0.04850 -0.02570 0.03432 0.03465 -0.04918 -0.07826 -0.12991 0.10070 -0.09833 -0.13098 -0.17473 0.12923 -0.05201 0.02314 0.15608 -0.00921 0.16759 0.55396 -0.04918 -0.06673 0.03779 0.38016 0.29372 0.14226 -0.09646 0.30083 -0.29488 -0.56551 0.16652 0.70142 0.04211 0.34748 -0.57796 -0.11074 0.00134 -0.14300 -0.14099 0.01632 0.01674 -0.00436 -0.02345 0.01412 0.00076 -0.00045 -0.00239 -0.00505 0.01680 -0.00132 -0.01424 0.01022 -0.00047 0.00166 -0.00670 -0.00334 0.00023 0.00257 -0.00090 -0.00001 0.00013 -0.00031 -0.00061 0.00017 -0.00010 0.00277 0.00041 0.00002 -0.00015 -0.00050 -0.00030 -0.00004 -0.00002 0.00007 0.00199 0.00051 -0.00215 0.00003 -0.00017 -0.00217 0.00920 0.00079 -0.00225 -0.00838 -0.01316 -0.02027 0.00373 -0.00171 0.01811 0.00339 0.01348 -0.01642 0.01559 -0.00765 -0.08267 0.05264 -0.00138 0.00747 -0.00181 0.07729 -0.06454 0.01762 0.03684 0.02684 -0.05308 0.11184 0.03357 0.00495 0.08345 0.03169 0.00086 -0.03271 -0.02756 0.08035 0.11934 -0.27431 -0.37313 -0.03037 -0.10509 0.07920 0.46834 -0.30770 -0.24221 -0.10773 -0.22589 0.58005 0.65255 0.32244 0.44027 1.18411 -0.11641 0.63207 0.17198 0.86724 -0.57073 0.27813 0.41842 0.07542 -0.12409 0.02089 0.70793 -0.19877 0.18149 0.17518 0.31213 -0.14825 0.27422 0.48229 0.15532 0.35738 0.24487 0.30527 -0.24673 0.93157 -0.21952 0.17766 -0.40417 0.81634 0.35858 -0.14729 0.30492 0.00200 -0.23008 -0.32153 -0.22627 -0.37223 0.52086 0.41180 0.61489 -0.66211 0.25407 -0.30444 -0.92043 -0.04068 -0.23539 -0.86045 0.47830 0.07955 -0.25810 -0.71132 -0.51112 -0.00489 0.05692 -0.44185 0.60046 1.11610 -0.47460 -0.98658 -0.13791 -0.64812 0.79318 0.32702 -0.00061 0.12935 -0.30452 -0.34785 -0.02517 -0.03329 0.10475 -0.10345 -0.00690 0.00271 0.00571 0.02289 -0.08881 0.00534 0.07849 -0.06630 0.00654 -0.01001 0.00926 -0.04654 0.03617 -0.02275 0.00444 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74383 1.22404 0.97398 1.01218 1.08057 0.92931 1.78928 1.80292 1.79529 0.22891 0.22790 0.22843 0.74585 0.91906 0.82260 0.73166 0.98665 0.83764 0.74952 1.22061 0.89611 1.08498 0.82530 0.11122 1.97592 1.97275 1.97118 0.00991 0.01185 0.01309 0.44588 0.39429 0.37500 0.16633 0.10359 0.12228 1.13226 0.85967 0.92007 0.93612 0.97375 1.27942 1.19580 0.24756 0.54493 0.50328 1.13223 0.85969 0.92001 0.93436 1.29018 0.96938 1.19622 0.54580 0.23580 0.49402 1.13224 0.85969 0.92030 0.93390 1.28885 0.96939 1.19705 0.54479 0.23553 0.49432 1.17419 0.81433 0.69727 0.80273 0.88794 0.91597 0.90554 0.20187 0.29672 0.21632 1.17429 0.81428 0.72350 0.60021 0.82474 0.94538 0.88928 -0.00829 0.18318 0.11638 1.17449 0.81406 0.73231 0.78858 0.75610 0.97106 0.84534 0.07747 0.27302 0.14796 1.17438 0.81442 0.74697 0.66354 0.69148 0.96258 0.96701 0.05637 0.19602 0.20392 1.17437 0.81444 0.74583 0.66513 0.95671 0.70420 0.96134 0.18738 0.06438 0.21461 1.17437 0.81444 0.74576 0.66532 0.95668 0.70501 0.96074 0.18757 0.06481 0.21461 0.50475 0.24052 0.50463 0.24048 0.51017 0.25386 0.51008 0.25262 0.51119 0.23350 0.51121 0.23351 0.51370 0.26789 0.51313 0.26647 0.51392 0.25660 0.51350 0.24540 0.51361 0.27099 0.51397 0.28035 0.51397 0.28071 0.51361 0.26968 0.51350 0.24535 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 Cl Si O O O C C C C C C H H H H H H H H H H H H H H H -0.080102 1.550210 -0.592852 -0.577704 -0.576057 -0.912886 -0.262953 -0.580397 -0.476690 -0.488402 -0.489310 0.254729 0.254882 0.235967 0.237299 0.255317 0.255280 0.218405 0.220399 0.229477 0.241109 0.215402 0.205685 0.205324 0.216715 0.241153 0.00000 9.64672182e-01 4.21083004e-03 1.08538182e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4520 0.0107 2.7588 3.6909 -91.0210 -69.2595 -88.1692 -0.1029 -2.1777 -0.1130 -8.2045 13.5571 -5.3526 -0.1029 -2.1777 -0.1130 205.5460 1.5478 -2.3877 37.0551 1.4684 17.2181 12.4462 -0.0031 -8.7458 -0.1371 -3708.4720 -807.5485 -425.8818 -15.0447 4.9640 -11.7168 0.4520 -13.2439 -0.1788 -701.5189 -620.2432 -206.3146 -0.2646 -19.0347 -5.1886 0 -1212.0929321 4.119E-9 2.509E-5 -6.0998173,10.0793565,-3.9795392,-0.0765391,-1.6190754,-0.0839887 C01 [X(C6H15Cl1O3Si1)] 0.9646722 0.0042108 1.0853818 @ 0.000041655 -0.000002746 0.000036752 -0.000012800 0.000008407 0.000028848 0.000062558 0.000015194 -0.000030879 -0.000055187 -0.000042296 -0.000051123 0.000046015 0.000029874 -0.000041046 -0.000021803 -0.000013282 -0.000019647 0.000023298 0.000002532 0.000031292 -0.000066332 -0.000003650 -0.000029720 -0.000094582 -0.000006872 0.000039968 0.000033619 0.000056418 0.000032403 -0.000018326 -0.000036438 0.000017891 0.000010693 -0.000003727 -0.000001161 0.000014686 -0.000003008 0.000005896 -0.000004429 -0.000002025 0.000002976 -0.000003851 -0.000000299 0.000003266 0.000008387 -0.000003822 0.000009172 0.000010287 -0.000001788 0.000009486 0.000006519 0.000003127 -0.000014386 0.000009016 -0.000000296 -0.000005869 0.000016909 0.000007052 -0.000006425 -0.000004329 -0.000003536 0.000000084 -0.000006086 -0.000005696 -0.000003339 0.000000969 -0.000006447 -0.000002072 0.000005039 0.000004689 -0.000000971 0.000001311 0.000005554 -0.000008424 -0.000003236 0.000003082 -0.000002972 183.6008999999999 AuxInfo=1/0/N:9,10,11,7,8,6,1,3,4,5,2/E:(1,2,3)(8,9,10)/rA:26ClSiOOOCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s1s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000062449 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H15ClO3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.6008999999999 0 1 AuxInfo=1/0/N:9,10,11,7,8,6,1,3,4,5,2/E:(1,2,3)(8,9,10)/rA:26ClSiOOOCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s1s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21299.inp" -scrdir="/scratch/" chk=000062449-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 000062449 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 35 28 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 15.9949146 15.9949146 15.9949146 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 3 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 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| 0.000088 0.000025 0.086720 0.033750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.584297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.0954858203 156 348 156 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 183.6008999999999 AuxInfo=1/0/N:9,10,11,7,8,6,1,3,4,5,2/E:(1,2,3)(8,9,10)/rA:26ClSiOOOCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s1s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.697392 0.000000 7.073920 1.723543 0.000000 6.033163 1.716692 2.858582 0.000000 6.060778 1.717116 2.853289 2.654052 0.000000 4.234630 1.895710 2.875076 3.014879 3.019238 0.000000 2.824809 2.881682 4.275748 3.481613 3.499939 1.553757 0.000000 1.895934 4.252192 5.403087 4.902975 4.925150 2.529756 1.529256 0.000000 8.450890 2.838600 1.463418 3.511750 3.495221 4.306456 5.629936 6.835086 0.000000 6.429034 2.831105 3.521135 1.457550 4.080940 3.660065 4.126164 5.314851 4.101783 0.000000 6.420267 2.829814 3.536744 4.080644 1.457885 3.636404 4.108519 5.302742 4.117706 5.474305 0.000000 4.551253 2.477379 3.041818 3.927333 3.274463 1.108041 2.202772 2.778709 4.459128 4.664466 3.440540 0.000000 4.547291 2.474787 3.031066 3.276173 3.928909 1.108133 2.202561 2.771504 4.453496 3.472750 4.641080 1.771921 0.000000 2.980278 3.074332 4.585396 3.766347 3.101086 2.199577 1.105970 2.166882 5.838339 4.698198 3.497738 2.564013 3.118700 0.000000 2.981825 3.063811 4.572988 3.069043 3.775210 2.199150 1.105896 2.167217 5.827219 3.508521 4.676031 3.118494 2.568992 1.771411 0.000000 2.428907 4.600594 5.567527 5.108033 5.577774 2.828245 2.200517 1.101351 7.007846 5.223859 6.087509 3.179456 2.617220 3.102474 2.534445 0.000000 2.428938 4.606958 5.576598 5.563368 5.135947 2.827530 2.200713 1.101337 7.015997 6.102867 5.217864 2.624116 3.167276 2.535095 3.102883 1.807349 0.000000 8.778606 3.193702 2.128660 3.298478 3.980472 4.757354 5.980786 7.236280 1.107031 3.606516 4.863889 5.125449 4.777977 6.266421 5.977710 7.323399 7.564486 0.000000 8.712089 3.088245 2.134352 3.800807 3.154431 4.719386 5.907845 7.198656 1.107279 4.666306 3.592275 4.800911 5.092247 5.910123 6.140992 7.523422 7.331209 1.798922 0.000000 9.123194 3.711237 2.071355 4.515496 4.416992 4.898275 6.339019 7.405256 1.102090 4.957979 4.818159 4.879197 4.921780 6.604217 6.630621 7.507287 7.481982 1.801849 1.803647 0.000000 6.902999 3.703452 4.485153 2.063277 4.671018 4.606952 4.832125 6.031484 4.878519 1.101889 6.118772 5.642749 4.487867 5.307085 4.047026 5.964067 6.898823 4.241687 5.325207 5.783579 0.000000 7.288974 3.149366 3.256870 2.132984 4.520921 4.093497 4.870770 5.997567 3.598419 1.108248 5.841550 4.971654 3.750494 5.488374 4.405042 5.818535 6.691850 2.943944 4.331117 4.317140 1.799842 0.000000 5.708272 3.142984 3.926132 2.136113 4.542782 3.346994 3.655444 4.616946 4.778877 1.109639 5.853003 4.404374 2.947766 4.424368 2.971123 4.365113 5.478648 4.420551 5.429590 5.536298 1.797248 1.802387 0.000000 5.675432 3.131837 3.945182 4.519337 2.136702 3.307809 3.612815 4.584887 4.800461 5.837638 1.109690 2.907475 4.366432 2.929655 4.376199 5.446212 4.344483 5.594685 4.446840 5.410083 6.551032 6.274405 6.016618 0.000000 7.269129 3.156437 3.284298 4.542326 2.132796 4.064450 4.847804 5.973690 3.635547 5.855648 1.108166 3.705410 4.942303 4.388168 5.466325 6.665962 5.795255 4.532161 3.026297 4.152418 6.574420 6.024211 6.294347 1.802557 0.000000 6.902048 3.702724 4.497094 4.671531 2.063444 4.588021 4.820507 6.025867 4.889058 6.119344 1.101874 4.458817 5.624397 4.041796 5.291077 6.889695 5.964033 5.550375 4.192306 5.632830 6.617967 6.556763 6.570996 1.797115 1.799971 0.000000 C6H15ClO3Si 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 0 183.6008999999999 AuxInfo=1/0/N:9,10,11,7,8,6,1,3,4,5,2/E:(1,2,3)(8,9,10)/rA:26ClSiOOOCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s1s7;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1831839 0.3417635 0.3055572 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= 5460 NPrTT= 25925 LenC2= 4978 LenP2D= 15806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.06D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 152 152 152 152 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1211.80072301703 -1211.84902106512 -0.048298048092 -1212.07614469060 -0.227123625478 -1212.08029669810 -0.004152007501 -1212.09215036744 -0.011853669343 -1212.09269338382 -0.000543016376 -1212.09271553699 -0.000022153171 -1212.09272295771 -0.000007420724 -1212.09293378809 -0.000210830382 -1212.09293462173 -0.000000833636 -1212.09293454549 0.000000076237 -1212.09293475524 -0.000000209745 -1212.09293475982 -0.000000004585 -1212.09293476076 -0.000000000942 -1212.09293476082 -0.000000000055 -1212.09293476087 -0.000000000047 -1212.09293476085 0.000000000018 -1212.09293476 17 1.207495280777e+03 -4.559244123857e+03 1.292560422499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.74D-15 1.23D-09 XBig12= 1.14D+02 4.97D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.74D-15 1.23D-09 XBig12= 1.25D+01 7.76D-01. 78 vectors produced by pass 2 Test12= 6.74D-15 1.23D-09 XBig12= 5.72D-02 3.17D-02. 78 vectors produced by pass 3 Test12= 6.74D-15 1.23D-09 XBig12= 2.94D-05 7.18D-04. 40 vectors produced by pass 4 Test12= 6.74D-15 1.23D-09 XBig12= 9.70D-10 4.20D-06. 4 vectors produced by pass 5 Test12= 6.74D-15 1.23D-09 XBig12= 6.47D-14 5.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.594 0.029 99.005 -7.719 0.047 87.367 172.833 0.026 144.070 -16.903 0.079 148.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT918.900S Sat Jun 3 02:37:35 2017 -100.68013 -65.52782 -18.75932 -18.75602 -18.75575 -9.95599 -9.94735 -9.94728 -9.94458 -9.91653 -9.90548 -9.15883 -6.98447 -6.97102 -6.97086 -5.14304 -3.55502 -3.55420 -3.55181 -0.92683 -0.90385 -0.90253 -0.76954 -0.70818 -0.64058 -0.62125 -0.61361 -0.60823 -0.54628 -0.48398 -0.44408 -0.43508 -0.42566 -0.40900 -0.39975 -0.39234 -0.38883 -0.38743 -0.38417 -0.37811 -0.37625 -0.37335 -0.32438 -0.31631 -0.31287 -0.28184 -0.26707 -0.24889 -0.24654 -0.23809 -0.23478 -0.23292 -0.22486 -0.02732 0.00674 0.03580 0.04295 0.05905 0.08292 0.09144 0.09256 0.10469 0.12214 0.12389 0.13646 0.14338 0.14525 0.15521 0.15798 0.16135 0.16529 0.16729 0.17295 0.18985 0.19244 0.19761 0.20738 0.22510 0.23508 0.24006 0.25659 0.26932 0.27011 0.28227 0.28400 0.29109 0.29843 0.31591 0.32605 0.33856 0.36905 0.37993 0.41375 0.41585 0.42341 0.44167 0.46588 0.47971 0.48872 0.53717 0.63467 0.70088 0.71364 0.72388 0.72507 0.76050 0.77105 0.79101 0.80864 0.82170 0.83898 0.86231 0.87110 0.89510 0.92911 0.93963 0.99805 1.00037 1.01921 1.03047 1.03442 1.04116 1.05314 1.07040 1.07421 1.08103 1.10520 1.12027 1.13405 1.15401 1.17606 1.19963 1.21217 1.36027 1.55988 1.59799 1.70585 4.93923 5.00247 5.00876 5.55572 5.91035 5.91304 5.93289 8.69431 22.47309 22.50538 22.51049 22.51130 22.59316 22.63898 41.48900 41.49092 41.55062 142.90374 217.57155 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 Cl Si O O O C C C C C C H H H H H H H H H H H H H H H -0.080101 1.550230 -0.592845 -0.577704 -0.576062 -0.912918 -0.262948 -0.580397 -0.476697 -0.488415 -0.489296 0.254735 0.254884 0.235964 0.237300 0.255317 0.255281 0.218410 0.220407 0.229474 0.241111 0.215405 0.205686 0.205319 0.216711 0.241152 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Si O O O C C C C C C -0.080101 1.550230 -0.592845 -0.577704 -0.576062 -0.403300 0.210315 -0.069799 0.191594 0.173787 0.173885 0.00000 -9.78306382e-01 9.09840276e-03 1.07309475e+00 1.28593556e+02 2.90536431e-02 9.90047527e+01 -7.71873880e+00 4.69791074e-02 8.73669885e+01 -11.5663 -0.0015 0.0007 0.0011 6.6012 16.3153 23.2732 25.1369 52.4430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0290 24.0145 52.4246 62.0472 63.9825 71.6706 79.3497 81.4498 82.3097 108.8275 109.6788 138.1167 149.1894 195.1138 225.1970 228.6132 292.3384 341.4229 358.6112 408.7154 554.1035 673.0731 687.9785 714.4146 757.5991 787.9346 814.4955 987.4268 1010.5082 1047.1281 1052.8712 1064.0400 1071.4628 1083.3959 1120.2969 1123.7643 1124.4897 1144.0915 1146.6919 1151.0893 1216.6759 1244.3578 1274.4599 1293.2313 1341.1172 1433.2326 1445.3062 1448.0457 1450.8038 1456.7382 1468.5289 1468.7547 1473.4928 1474.5696 1475.6074 1476.6865 1484.8712 2943.0790 2944.7756 2960.9061 2988.6563 3010.2427 3025.8827 3026.5377 3039.7145 3045.4937 3048.4650 3069.1221 3091.9739 3092.1845 3095.2733 3128.8078 3.4088 4.4714 3.6797 3.4194 1.8996 1.4837 1.1283 1.5877 1.0239 3.1621 3.1407 4.1871 2.8174 5.6006 5.4787 4.0190 5.5581 5.9431 4.8584 7.4089 6.4606 7.4923 2.9595 8.7772 1.2574 5.3982 1.4921 1.3711 5.0599 6.9787 5.0648 3.2904 4.6459 1.0591 1.2508 1.2529 1.2518 1.3800 1.4325 1.4929 1.2339 1.3150 1.2326 1.0850 1.3740 1.0837 1.1221 1.1221 1.1149 1.0932 1.0515 1.0520 1.0527 1.0529 1.0517 1.0518 1.0877 1.0333 1.0336 1.0311 1.0588 1.0604 1.1025 1.1026 1.1001 1.0563 1.1038 1.1033 1.0993 1.0993 1.1018 1.1114 0.0006 0.0015 0.0060 0.0078 0.0046 0.0045 0.0042 0.0062 0.0041 0.0221 0.0223 0.0471 0.0369 0.1256 0.1637 0.1238 0.2799 0.4082 0.3681 0.7292 1.1687 1.9998 0.8253 2.6394 0.4252 1.9746 0.5832 0.7877 3.0442 4.5084 3.3080 2.1949 3.1425 0.7324 0.9249 0.9322 0.9326 1.0642 1.1098 1.1655 1.0762 1.1997 1.1796 1.0691 1.4560 1.3116 1.3810 1.3862 1.3827 1.3668 1.3361 1.3371 1.3466 1.3488 1.3492 1.3513 1.4130 5.2735 5.2810 5.3259 5.5721 5.6612 5.9477 5.9504 5.9891 5.7726 6.0439 6.1229 6.1921 6.1927 6.2193 6.4105 1.2956 0.8112 3.5164 5.1205 0.3716 0.9165 0.6866 2.6490 0.1070 2.4205 0.0572 17.6924 13.4348 24.0781 5.9101 3.9377 8.0489 16.1789 18.3105 46.9373 26.0789 22.8994 13.0563 122.5880 39.6314 116.1869 23.2888 7.8183 52.5644 225.6227 437.4451 19.7477 15.5128 26.5490 0.1387 1.1380 0.9109 26.6612 78.8390 0.2691 29.8800 6.1212 46.2074 0.1088 5.0071 12.8427 1.0631 0.3331 2.6680 6.4515 10.4935 13.1318 6.2352 7.3615 1.3368 9.5293 8.5158 143.1157 14.1495 76.4224 8.3893 10.5244 2.2362 122.5018 3.4180 27.9703 50.6093 17.6042 16.5832 51.0860 31.0839 23.5019 17 14 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 -0.14 -0.02 0.01 0.14 -0.02 -0.02 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.14 0.01 0.19 -0.02 -0.02 -0.18 -0.02 0.03 0.01 -0.22 0.08 -0.01 -0.22 -0.08 -0.04 -0.06 0.03 0.04 -0.06 -0.03 0.04 -0.08 -0.03 -0.04 -0.08 0.03 0.01 0.17 -0.06 -0.02 0.19 0.07 0.00 0.07 0.02 0.30 -0.02 -0.02 0.26 -0.22 0.00 0.27 0.18 -0.04 -0.24 0.17 0.04 -0.24 -0.21 0.04 -0.30 0.00 0.05 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 -0.10 -0.05 0.00 0.10 -0.05 0.00 0.00 -0.16 0.00 0.00 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