Gaussian 09 GINC-KIMIK2025 CBGUSER 000078453 EM64L-G09RevD.01 11-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 120.107 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23159.inp" -scrdir="/scratch/" chk=000078453.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 000078453 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 2 3 5 6 4 11 12 7 13 8 9 14 15 16 17 18 19 8 10 20 21 22 23 24 25 26 1.5573 1.5187 1.5411 1.5382 1.5114 1.0979 1.0988 1.3449 1.0876 1.3439 1.4984 1.0961 1.0967 1.0963 1.0965 1.0964 1.096 1.4503 1.4983 1.0861 1.0947 1.0947 1.0951 1.0953 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 1 4 4 11 1 1 7 2 2 8 1 1 1 14 14 15 1 1 1 17 17 18 3 3 8 4 4 7 4 4 4 21 21 22 7 7 7 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 5 6 5 6 6 4 11 12 11 12 12 7 13 13 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 8 10 10 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 111.7058 109.9137 108.8525 107.9049 109.7021 108.714 114.3185 109.1727 110.2399 109.598 107.0576 106.1255 122.7204 117.6573 119.5914 120.6689 116.8554 122.4531 111.0937 111.3903 111.6569 107.4274 107.5314 107.5298 111.3155 111.4922 111.0463 107.4664 107.7362 107.5931 120.283 122.7905 116.8987 121.8462 120.5731 117.5737 110.282 110.2699 112.0931 108.5533 107.7569 107.7676 110.6562 110.5215 111.9231 108.4952 107.5678 107.5359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 3 5 5 5 6 6 6 2 2 5 5 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 11 11 12 12 1 1 13 13 2 2 9 9 2 2 2 8 8 8 3 3 10 10 3 3 3 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 4 11 12 4 11 12 4 11 12 7 13 7 13 7 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 9 8 9 8 9 8 10 8 10 7 20 7 20 21 22 23 21 22 23 4 20 4 20 24 25 26 24 25 26 -32.486 -155.6352 88.1582 87.2595 -35.8897 -152.0962 -153.7746 83.0762 -33.1303 22.0021 -160.0298 -98.9195 79.0486 142.7969 -39.235 60.3499 -179.9244 -59.6867 -177.616 -57.8903 62.3475 -58.701 61.0248 -178.7375 62.8591 -177.1474 -57.1755 -59.6463 60.3472 -179.6809 -177.427 -57.4335 62.5384 23.395 -158.291 146.3141 -35.372 -99.0007 79.3132 0.7264 178.7481 -177.204 0.8178 0.08 179.0929 -178.1373 0.8755 61.9733 -57.9007 -177.9663 -119.7453 120.3807 0.3151 -13.4004 167.5584 168.4644 -10.5768 -118.6382 121.1562 1.325 59.4462 -60.7594 179.4095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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= 4278 NPrTT= 21168 LenC2= 4175 LenP2D= 14770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.08D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00281 0.00321 0.00692 0.00790 0.01048 0.01239 0.01480 0.01702 0.02052 0.02265 0.03811 0.04646 0.04990 0.05445 0.05456 0.05480 0.05486 0.05503 0.06991 0.07108 0.07207 0.07242 0.07266 0.09533 0.10038 0.13324 0.15313 0.15816 0.15975 0.15990 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16037 0.16083 0.16296 0.16389 0.21897 0.23464 0.24842 0.25000 0.26394 0.27722 0.28792 0.29730 0.30450 0.32551 0.33496 0.33740 0.33911 0.34070 0.34080 0.34098 0.34107 0.34132 0.34138 0.34182 0.34207 0.34232 0.34260 0.34285 0.34543 0.35113 0.35309 0.37726 0.53272 0.56442 RFO step: Lambda=-2.40684233D-08. 1 2 0.00067944 0.00000028 0.00000315 0.00000314 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 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 2.94343 2.89359 2.94805 2.92880 2.88217 2.09539 2.10497 2.58696 2.07770 2.58560 2.85573 2.09389 2.08925 2.08760 2.08976 2.09111 2.09137 2.79559 2.86770 2.07674 2.09541 2.09616 2.08648 2.09403 2.09310 2.08577 1.91372 1.91856 1.91045 1.88806 1.92817 1.90476 1.99087 1.90676 1.90179 1.92527 1.88143 1.85235 2.13321 2.04785 2.09912 2.07230 2.05446 2.15457 1.93035 1.93227 1.93276 1.88752 1.89354 1.88596 1.93799 1.93628 1.93420 1.88390 1.88812 1.88127 2.08361 2.14182 2.05759 2.12598 2.09522 2.06176 1.94023 1.93714 1.95502 1.85476 1.88670 1.88603 1.93803 1.94148 1.94811 1.86293 1.88421 1.88571 -0.74357 -2.90711 1.35947 1.32990 -0.83364 -2.85024 -2.86135 1.25830 -0.75830 0.52590 -2.69883 -1.56631 1.49215 2.63297 -0.59176 1.10295 -3.08834 -0.99682 -3.09107 -0.99917 1.09235 -0.99245 1.09945 -3.09222 1.06916 -3.11900 -1.02980 -1.03986 1.05517 -3.13882 -3.11364 -1.01862 1.07059 0.54148 -2.66335 2.69503 -0.50980 -1.57290 1.50546 -0.05053 3.07126 -3.10660 0.01519 -0.03756 3.08101 -3.11206 0.00652 1.12658 -0.93390 -3.04374 -2.08148 2.14123 0.03140 -0.22869 2.93549 2.93175 -0.18725 -2.09030 2.12080 0.01311 1.03177 -1.04032 3.13517 0.00004 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00007 -0.00010 0.00007 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00006 0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 0.00003 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00016 -0.00002 -0.00005 0.00000 -0.00011 0.00002 0.00008 -0.00008 0.00007 -0.00016 0.00011 -0.00003 0.00008 -0.00009 0.00000 0.00009 -0.00010 0.00002 0.00005 0.00007 0.00004 -0.00003 -0.00007 -0.00006 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00005 0.00009 -0.00002 -0.00002 0.00005 -0.00007 0.00002 0.00006 -0.00003 -0.00004 0.00073 0.00095 0.00099 0.00081 0.00103 0.00107 0.00080 0.00101 0.00106 -0.00055 -0.00067 -0.00062 -0.00074 -0.00058 -0.00070 0.00001 0.00004 0.00004 0.00019 0.00022 0.00022 0.00007 0.00010 0.00010 0.00038 0.00036 0.00039 0.00029 0.00027 0.00030 0.00035 0.00033 0.00035 -0.00053 -0.00045 -0.00070 -0.00062 -0.00076 -0.00068 0.00013 0.00012 0.00026 0.00025 0.00005 0.00009 -0.00003 0.00001 -0.00001 -0.00012 -0.00009 0.00008 -0.00003 0.00000 0.00015 0.00011 0.00016 0.00012 0.00000 -0.00006 0.00001 -0.00001 -0.00007 0.00001 0.00013 0.00001 -0.00007 0.00006 0.00000 0.00005 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00006 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00006 -0.00001 0.00003 -0.00007 0.00004 0.00004 0.00004 -0.00004 0.00008 -0.00010 -0.00003 0.00006 -0.00007 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00009 -0.00003 -0.00002 0.00000 -0.00007 -0.00008 -0.00001 -0.00007 0.00007 0.00007 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00008 0.00000 0.00005 -0.00004 -0.00001 0.00008 0.00002 -0.00004 -0.00006 -0.00003 0.00007 0.00005 0.00009 -0.00007 -0.00004 0.00013 -0.00003 0.00000 0.00022 0.00006 0.00009 -0.00008 -0.00001 -0.00014 -0.00007 -0.00016 -0.00010 -0.00030 -0.00024 -0.00029 -0.00030 -0.00024 -0.00029 -0.00035 -0.00029 -0.00034 0.00011 0.00014 0.00012 0.00022 0.00025 0.00022 0.00020 0.00024 0.00021 -0.00002 0.00002 0.00013 0.00017 0.00008 0.00012 -0.00002 0.00000 -0.00008 -0.00007 -0.00006 -0.00008 -0.00010 -0.00012 0.00082 0.00092 0.00079 0.00086 0.00097 0.00083 0.00007 0.00009 0.00006 0.00008 -0.00031 -0.00026 -0.00025 -0.00030 -0.00024 -0.00024 0.00023 -0.00005 -0.00017 0.00013 0.00001 0.00005 -0.00005 -0.00003 0.00003 -0.00004 0.00005 0.00002 0.00003 0.00005 0.00001 0.00003 0.00002 0.00009 0.00000 0.00002 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00012 0.00004 -0.00007 0.00002 -0.00018 0.00007 0.00014 -0.00005 0.00003 -0.00009 0.00001 -0.00006 0.00015 -0.00017 0.00001 0.00011 -0.00010 0.00000 0.00007 0.00016 0.00001 -0.00005 -0.00007 -0.00013 -0.00007 0.00001 -0.00004 0.00004 0.00005 0.00002 0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00004 -0.00011 0.00003 0.00001 0.00005 -0.00003 0.00006 0.00006 -0.00010 -0.00004 0.00003 0.00004 0.00002 0.00082 0.00088 0.00095 0.00095 0.00100 0.00108 0.00101 0.00107 0.00115 -0.00062 -0.00068 -0.00076 -0.00081 -0.00075 -0.00080 -0.00029 -0.00020 -0.00026 -0.00011 -0.00001 -0.00007 -0.00028 -0.00019 -0.00024 0.00050 0.00051 0.00051 0.00051 0.00052 0.00052 0.00055 0.00056 0.00057 -0.00054 -0.00042 -0.00057 -0.00045 -0.00068 -0.00056 0.00011 0.00012 0.00018 0.00018 0.00000 0.00001 -0.00013 -0.00011 0.00081 0.00080 0.00070 0.00094 0.00093 0.00083 0.00022 0.00020 0.00021 0.00020 -0.00032 -0.00032 -0.00024 -0.00031 -0.00031 -0.00023 2.94366 2.89354 2.94788 2.92893 2.88218 2.09544 2.10491 2.58692 2.07774 2.58555 2.85578 2.09391 2.08929 2.08765 2.08977 2.09115 2.09138 2.79568 2.86770 2.07676 2.09543 2.09613 2.08651 2.09403 2.09312 2.08579 1.91384 1.91860 1.91038 1.88808 1.92799 1.90482 1.99101 1.90671 1.90182 1.92518 1.88144 1.85229 2.13336 2.04768 2.09914 2.07240 2.05436 2.15457 1.93042 1.93243 1.93277 1.88747 1.89347 1.88583 1.93792 1.93629 1.93416 1.88394 1.88817 1.88128 2.08362 2.14184 2.05756 2.12600 2.09524 2.06172 1.94012 1.93717 1.95503 1.85481 1.88668 1.88609 1.93810 1.94138 1.94807 1.86295 1.88426 1.88573 -0.74275 -2.90624 1.36042 1.33085 -0.83264 -2.84917 -2.86033 1.25937 -0.75716 0.52528 -2.69951 -1.56707 1.49133 2.63223 -0.59256 1.10265 -3.08854 -0.99708 -3.09118 -0.99919 1.09228 -0.99273 1.09926 -3.09246 1.06966 -3.11849 -1.02929 -1.03935 1.05568 -3.13830 -3.11309 -1.01805 1.07115 0.54094 -2.66377 2.69445 -0.51025 -1.57358 1.50490 -0.05042 3.07138 -3.10642 0.01537 -0.03757 3.08103 -3.11218 0.00641 1.12739 -0.93310 -3.04304 -2.08054 2.14216 0.03222 -0.22847 2.93570 2.93197 -0.18705 -2.09061 2.12048 0.01286 1.03146 -1.04063 3.13494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.002809 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.243921e-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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 2 3 5 6 4 11 12 7 13 8 9 14 15 16 17 18 19 8 10 20 21 22 23 24 25 26 1.5576 1.5312 1.56 1.5499 1.5252 1.1088 1.1139 1.369 1.0995 1.3682 1.5112 1.108 1.1056 1.1047 1.1059 1.1066 1.1067 1.4794 1.5175 1.099 1.1088 1.1092 1.1041 1.1081 1.1076 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 1 4 4 11 1 1 7 2 2 8 1 1 1 14 14 15 1 1 1 17 17 18 3 3 8 4 4 7 4 4 4 21 21 22 7 7 7 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 5 6 5 6 6 4 11 12 11 12 12 7 13 13 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 8 10 10 7 20 20 21 22 23 22 23 23 24 25 26 25 26 26 109.6479 109.9253 109.4608 108.1781 110.4763 109.1345 114.0686 109.2491 108.9643 110.3101 107.7981 106.1318 122.224 117.3329 120.2708 118.7338 117.712 123.4476 110.6009 110.711 110.739 108.1468 108.4917 108.0575 111.0387 110.9406 110.8215 107.9396 108.1814 107.7886 119.382 122.7173 117.8914 121.8095 120.0475 118.1304 111.167 110.99 112.0145 106.2698 108.1002 108.0616 111.041 111.2386 111.6185 106.7377 107.9574 108.0433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 3 3 5 5 5 6 6 6 2 2 5 5 6 6 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 1 1 11 11 12 12 1 1 13 13 2 2 9 9 2 2 2 8 8 8 3 3 10 10 3 3 3 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 4 11 12 4 11 12 4 11 12 7 13 7 13 7 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 9 8 9 8 9 8 10 8 10 7 20 7 20 21 22 23 21 22 23 4 20 4 20 24 25 26 24 25 -42.6036 -166.5652 77.8919 76.1976 -47.7641 -163.307 -163.9431 72.0953 -43.4476 30.1319 -154.6316 -89.7428 85.4936 150.8582 -33.9054 63.1942 -176.9487 -57.1134 -177.1054 -57.2483 62.5871 -56.8634 62.9938 -177.1709 61.2584 -178.7056 -59.0032 -59.5794 60.4566 -179.841 -178.3984 -58.3624 61.34 31.0247 -152.5985 154.4137 -29.2095 -90.1203 86.2565 -2.8951 175.9702 -177.995 0.8703 -2.1523 176.529 -178.3077 0.3735 64.5481 -53.5084 -174.3933 -119.2598 122.6837 1.7989 -13.103 168.1914 167.9772 -10.7284 -119.7653 121.5129 0.7509 59.116 -59.6059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 0.000000 1.557295 0.000000 1.518689 2.545774 0.000000 2.578369 1.511387 2.850338 0.000000 1.541115 2.536746 2.473975 3.334738 0.000000 1.538153 2.517761 2.499478 3.844157 2.502410 0.000000 2.514619 2.880877 1.344911 2.442584 3.367620 3.691667 0.000000 2.897304 2.482455 2.424703 1.343933 3.650999 4.245636 1.450262 0.000000 3.915632 2.564250 4.346459 1.498356 4.454162 5.076921 3.836215 2.492460 0.000000 3.911609 4.361980 2.497226 3.758670 4.653915 4.920588 1.498264 2.512795 4.992879 0.000000 2.180259 1.097887 3.446757 2.145411 2.589860 2.943122 3.851756 3.312950 2.671636 5.345065 0.000000 2.194654 1.098807 3.034110 2.113281 3.444675 2.568049 3.360181 3.027556 2.944924 4.733657 1.755804 0.000000 2.241113 3.521164 1.087570 3.936563 2.962828 2.706688 2.106223 3.414388 5.433468 2.711643 4.367381 3.901028 0.000000 2.189155 2.790954 3.443766 3.797865 1.096116 2.742409 4.334333 4.412156 4.667232 5.690177 2.412942 3.618407 3.939363 0.000000 2.193282 3.504999 2.713072 4.281080 1.096653 2.766047 3.759607 4.365352 5.487342 4.822354 3.647194 4.313003 2.790136 1.767525 0.000000 2.196322 2.794124 2.753255 3.093369 1.096268 3.475362 3.239716 3.286421 4.076134 4.449559 2.822427 3.851760 3.379714 1.768391 1.768807 0.000000 2.189588 2.791984 2.758232 4.005324 3.473260 1.096473 3.776453 4.348284 5.216481 4.883495 3.410635 2.424444 2.930205 3.769962 3.767816 4.343875 0.000000 2.191736 3.490612 2.766450 4.708740 2.737523 1.096391 4.091665 4.907968 6.020599 5.127463 3.896011 3.638847 2.547625 3.058632 2.546234 3.763799 1.768043 0.000000 2.185889 2.740999 3.462330 4.226839 2.772436 1.096047 4.582625 4.898941 5.234987 5.904933 2.764328 2.735454 3.760504 2.559108 3.149929 3.777598 1.770815 1.769133 0.000000 3.969340 3.479902 3.373809 2.114378 4.590029 5.328971 2.177397 1.086090 2.720441 2.665421 4.211480 3.972656 4.267455 5.348944 5.271224 4.056170 5.395472 5.965659 5.979185 0.000000 4.131390 2.850957 4.798192 2.140244 4.318245 5.301531 4.462203 3.201683 1.094715 5.695944 2.544670 3.422376 5.870941 4.334549 5.384285 3.856121 5.626657 6.214264 5.295294 3.467870 0.000000 4.331757 2.820730 4.868133 2.140075 5.075948 5.236300 4.448520 3.205019 1.094694 5.604578 2.888182 2.797593 5.931914 5.180954 6.125123 4.884447 5.206778 6.266711 5.293693 3.481041 1.777461 0.000000 4.718116 3.507990 4.869817 2.163007 5.217649 5.972585 4.082516 2.634117 1.095099 4.978818 3.723919 3.881661 5.934622 5.544968 6.191665 4.685058 6.072441 6.864998 6.233506 2.399431 1.768861 1.768965 0.000000 4.522542 4.922756 3.204265 4.115172 4.977999 5.699448 2.145312 2.798398 5.191670 1.095329 5.800967 5.450699 3.452105 6.021786 5.128072 4.546515 5.798900 5.883374 6.633418 2.630524 5.800652 5.946751 5.011528 0.000000 4.541333 4.739410 3.216500 4.020289 5.489810 5.442004 2.143619 2.805734 5.106525 1.095318 5.776203 4.905504 3.481687 6.471404 5.754269 5.323414 5.201705 5.752647 6.413218 2.761695 5.959343 5.569452 4.987236 1.777818 0.000000 4.155881 4.918410 2.638194 4.588876 4.854709 4.925336 2.161042 3.450285 5.926807 1.095365 5.904678 5.249474 2.389029 5.922915 4.789225 4.805175 4.877742 4.907735 5.981616 3.737383 6.585537 6.505811 6.007799 1.767439 1.767070 0.000000 1.4557929 1.2861512 0.8124591 -9.87622 -9.87532 -9.87371 -9.87191 -9.86986 -0.77124 -0.71280 -0.70200 -0.62160 -0.61166 -0.60863 -0.59975 -0.50505 -0.49461 -0.43370 -0.41599 -0.40542 -0.38773 -0.36591 -0.36413 -0.35929 -0.34922 -0.34317 -0.33965 -0.33324 -0.31844 -0.30648 -0.29972 -0.28658 -0.26635 -0.25962 -0.24731 -0.16726 -0.03653 0.05866 0.08536 0.09941 0.10812 0.12631 0.12777 0.13327 0.13838 0.14852 0.15726 0.16587 0.16740 0.17233 0.17396 0.17545 0.18160 0.19697 0.20022 0.20544 0.21683 0.21933 0.22826 0.23247 0.24667 0.25616 0.26089 0.27007 0.27897 0.28240 0.29860 0.31845 0.32722 0.34178 0.34797 0.35877 0.39032 0.39511 0.40482 0.42066 0.42400 0.43539 0.44936 0.46369 0.47480 0.48108 0.50419 0.51560 0.53288 0.55729 0.56295 0.58961 0.62813 0.64397 0.67178 0.69583 0.75068 0.79637 0.82631 0.86779 0.90277 0.91304 0.96718 0.97503 0.99817 1.02248 1.03205 1.05549 1.08121 1.09476 1.10452 1.10977 1.11833 1.12573 1.14312 1.16403 1.17947 1.26775 1.28937 1.29811 1.30487 1.33098 1.38207 1.48516 22.38586 22.54974 22.57087 22.64322 22.64769 22.65978 22.68423 22.70619 22.75403 22.81295 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 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 -9.90512 -9.89656 -9.88887 -9.88584 -9.88068 -9.87622 -9.87532 -9.87371 -9.87191 -9.86986 -0.77124 -0.71280 -0.70200 -0.62160 -0.61166 -0.60863 -0.59975 -0.50505 -0.49461 -0.43370 -0.41599 -0.40542 -0.38773 -0.36591 -0.36413 -0.35929 -0.34922 -0.34317 -0.33965 -0.33324 -0.31844 -0.30648 -0.29972 -0.28658 -0.26635 -0.25962 -0.24731 -0.16726 -0.03653 0.05866 0.08536 0.09941 0.10812 0.12631 0.12777 0.13327 0.13838 0.14852 0.15726 0.16587 0.16740 0.17233 0.17396 0.17545 0.18160 0.19697 0.20022 0.20544 0.21683 0.21933 0.22826 0.23247 0.24667 0.25616 0.26089 0.27007 0.27897 0.28240 0.29860 0.31845 0.32722 0.34178 0.34797 0.35877 0.39032 0.39511 0.40482 0.42066 0.42400 0.43539 0.44936 0.46369 0.47480 0.48108 0.50419 0.51560 0.53288 0.55729 0.56295 0.58961 0.62813 0.64397 0.67178 0.69583 0.75068 0.79637 0.82631 0.86779 0.90277 0.91304 0.96718 0.97503 0.99817 1.02248 1.03205 1.05549 1.08121 1.09476 1.10452 1.10977 1.11833 1.12573 1.14312 1.16403 1.17947 1.26775 1.28937 1.29811 1.30487 1.33098 1.38207 1.48516 22.38586 22.54974 22.57087 22.64322 22.64769 22.65978 22.68423 22.70619 22.75403 22.81295 0.60054 0.00020 0.00002 -0.00116 0.00004 0.00014 0.00003 -0.00111 -0.00085 -0.00080 -0.05910 -0.07051 0.00250 -0.00158 0.00278 -0.00009 -0.00662 0.04326 -0.06165 0.01413 -0.00632 -0.01914 -0.02136 -0.01521 -0.00721 -0.00166 0.00148 -0.00191 0.01074 0.00120 -0.00294 -0.00095 -0.00194 0.00030 -0.00273 -0.00016 0.00202 -0.00398 0.00530 -0.00562 -0.01484 0.01604 0.00641 0.01685 -0.02212 -0.04158 0.02351 0.02614 0.02522 0.00469 0.00719 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0.26810 -1.05199 0.32787 0.49261 0.20892 0.24869 -0.15787 -0.02303 -0.01637 -0.01953 -0.02481 -0.13767 -0.02730 -0.00231 -0.04835 0.10187 0.00331 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.17434 0.81401 0.72878 0.48026 0.86678 0.85930 0.85895 -0.02104 -0.01371 -0.05788 1.17425 0.81408 0.72322 0.68472 0.87445 0.89302 0.91936 0.08759 0.18801 0.22772 1.17438 0.81394 0.74550 0.53930 0.92870 0.89860 0.78172 0.10307 0.20740 0.27217 1.17441 0.81399 0.75713 0.34513 0.88520 0.92551 0.75675 -0.17628 -0.10464 0.15148 1.17426 0.81423 0.72744 0.69205 0.91905 0.91788 0.87629 0.24226 0.23052 0.14885 1.17425 0.81424 0.72719 0.70718 0.88935 0.92171 0.90443 0.18467 0.22555 0.20971 1.17437 0.81399 0.75689 0.34829 0.93526 0.89721 0.77122 -0.17455 -0.16504 0.19890 1.17432 0.81392 0.74555 0.56469 0.92217 0.92353 0.80357 0.24227 0.11714 0.26858 1.17417 0.81428 0.72613 0.72351 0.91991 0.90472 0.92477 0.22479 0.19435 0.23058 1.17417 0.81427 0.72583 0.72143 0.92550 0.89725 0.92524 0.23381 0.18207 0.22808 0.51611 0.27469 0.51451 0.25940 0.52160 0.23975 0.51574 0.27754 0.51511 0.26869 0.51417 0.24974 0.51485 0.26062 0.51548 0.27393 0.51571 0.27186 0.52205 0.23964 0.51303 0.26203 0.51298 0.26374 0.51470 0.25424 0.51341 0.26388 0.51290 0.26208 0.51499 0.26292 0.0233 0.5403 -0.0462 0.5428 -60.6579 -59.6648 -64.6397 0.0023 0.3962 -0.2743 0.9962 1.9893 -2.9856 0.0023 0.3962 -0.2743 14.2017 -3.7911 -3.9588 1.3327 -2.8687 2.1848 3.0881 1.1809 -0.3315 -0.1213 -1042.4891 -908.2084 -259.7342 4.2599 -0.7993 5.4820 1.5353 0.6993 -4.2015 -320.8485 -224.9048 -195.7747 -1.6731 -3.0042 -0.7148 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 0 120.107 0.000000 1.557595 0.000000 1.531223 2.524802 0.000000 2.586497 1.525180 2.884910 0.000000 1.560043 2.552654 2.503764 3.235236 0.000000 1.549854 2.537062 2.531216 3.905650 2.533940 0.000000 2.540508 2.882750 1.368958 2.488855 3.327686 3.774306 0.000000 2.912009 2.490920 2.459632 1.368238 3.548438 4.326210 1.479362 0.000000 3.922809 2.598744 4.393318 1.511185 4.331183 5.129118 3.901965 2.536737 0.000000 3.954957 4.379399 2.534281 3.830427 4.633496 5.023915 1.517519 2.567440 5.093172 0.000000 2.189609 1.108832 3.472167 2.174786 2.684947 2.870866 3.909518 3.371211 2.696164 5.421207 0.000000 2.189647 1.113900 2.911792 2.146050 3.497034 2.635099 3.264027 2.989531 3.053864 4.632815 1.776692 0.000000 2.258210 3.499640 1.099473 3.982878 3.047557 2.712075 2.144836 3.468027 5.492034 2.762893 4.384977 3.759656 0.000000 2.208600 2.829180 3.478425 3.705078 1.108040 2.756961 4.317328 4.329706 4.529995 5.690186 2.509508 3.741181 4.015650 0.000000 2.208165 3.521050 2.730717 4.190793 1.105585 2.808062 3.697609 4.253557 5.372357 4.770135 3.736469 4.356062 2.878287 1.792527 0.000000 2.207864 2.780174 2.774805 2.910655 1.104710 3.504430 3.145314 3.090275 3.868237 4.378322 2.948282 3.848418 3.477274 1.795718 1.788818 0.000000 2.203530 2.800792 2.790431 4.122078 3.510216 1.105854 3.902710 4.493419 5.335154 5.035122 3.295419 2.443723 2.907089 3.790962 3.816042 4.373244 0.000000 2.202825 3.511741 2.796272 4.756079 2.770876 1.106570 4.157736 4.968555 6.058016 5.214214 3.857607 3.691892 2.560404 3.076145 2.589164 3.803445 1.789202 0.000000 2.201414 2.779285 3.498625 4.269764 2.793731 1.106704 4.658825 4.963077 5.258043 6.004410 2.671825 2.899765 3.781318 2.556850 3.189744 3.795961 1.792054 1.788173 0.000000 3.994354 3.502126 3.427791 2.141400 4.475409 5.423517 2.220193 1.098963 2.768812 2.741142 4.286066 3.952538 4.345756 5.248090 5.139997 3.837003 5.567077 6.038156 6.051767 0.000000 4.138534 2.925927 4.858090 2.173325 4.186865 5.319134 4.542159 3.260764 1.108844 5.809279 2.636503 3.590420 5.940120 4.168744 5.254012 3.666722 5.706397 6.212078 5.271659 3.529027 0.000000 4.354718 2.843445 4.926378 2.171400 4.987025 5.315477 4.538271 3.277581 1.109238 5.732883 2.830209 2.926028 5.997698 5.072824 6.053722 4.712166 5.351123 6.340593 5.345675 3.562987 1.774578 0.000000 4.737788 3.544220 4.933467 2.180279 5.091601 6.044131 4.158198 2.682004 1.104116 5.094088 3.770416 3.960112 6.016179 5.405448 6.066106 4.462699 6.219604 6.919843 6.272209 2.450824 1.791461 1.791343 0.000000 4.570511 4.971011 3.260287 4.201934 4.937010 5.790050 2.176758 2.861744 5.309611 1.108112 5.928218 5.393303 3.524643 6.000564 5.034492 4.462012 5.944736 5.943089 6.716062 2.712096 5.933468 6.091906 5.145846 0.000000 4.614925 4.766805 3.271694 4.103905 5.490740 5.607060 2.178869 2.868062 5.219533 1.107622 5.843278 4.813186 3.549199 6.495077 5.736933 5.245672 5.427389 5.909752 6.575724 2.836302 6.084569 5.718676 5.107301 1.778112 0.000000 4.195411 4.923283 2.667081 4.656400 4.868161 5.012727 2.180667 3.505746 6.021297 1.103745 5.964711 5.122229 2.430791 5.950889 4.776771 4.791014 4.994897 4.986890 6.070367 3.817926 6.692194 6.624866 6.121601 1.788947 1.789526 0.000000 1.4154505 1.2828561 0.8016374 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= 131 131 131 131 131 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 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= 4278 NPrTT= 21168 LenC2= 4170 LenP2D= 14735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.26D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -389.791463560165 -389.890245916859 -0.098782356694 -390.074207766563 -0.183961849704 -390.071779830972 0.002427935592 -390.082234309309 -0.010454478337 -390.082525408374 -0.000291099065 -390.082529036942 -0.000003628568 -390.082465665835 0.000063371107 -390.082465258430 0.000000407405 -390.082465930400 -0.000000671971 -390.082465939409 -0.000000009009 -390.082465944226 -0.000000004818 -390.082465944220 0.000000000006 -390.082465944268 -0.000000000047 -390.082465944264 0.000000000004 -390.082465944 15 3.884302389766e+02 -1.983465763908e+03 6.654636780242e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.18589815e-03 2.12577380e-01 -1.81960807e-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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001793079 0.001242943 -0.001915920 0.002683279 -0.007873151 0.002431485 -0.014159773 0.003322100 -0.004637568 -0.002969951 0.017285439 0.002886813 0.000041035 0.000569543 0.005246192 -0.001645539 -0.000488743 -0.002259226 0.009104660 -0.009702978 0.002505158 0.008172891 -0.005984872 0.001013241 0.002272044 -0.002886594 0.001218802 -0.002896476 -0.005514443 -0.000290212 -0.003255291 0.005703146 0.002121202 -0.002385883 0.000588261 -0.008840890 -0.005984453 -0.005546656 -0.000777251 -0.004684401 0.006690497 -0.000315805 -0.002833535 -0.005429252 0.001168023 0.005517217 0.000075281 0.002851517 0.002340465 -0.000981429 -0.005504487 -0.003789339 -0.005034138 0.002487220 -0.003695440 0.006254061 0.000517639 0.008594007 0.000610220 0.000752083 -0.002915639 0.007830956 0.004104444 -0.001065822 0.007371492 -0.006052838 0.005715315 -0.001318642 0.000916288 0.006476933 -0.001376596 0.005108539 0.006840743 -0.000810649 -0.004332669 -0.003683968 -0.004595792 -0.000401779 0.017285439 0.004997438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -390.087729439745 -390.087738319522 -0.000008879777 -390.087738228369 0.000000091152 -390.087738345802 -0.000000117433 -390.087738351389 -0.000000005587 -390.087738351979 -0.000000000590 -390.087738352008 -0.000000000028 -390.087738352019 -0.000000000011 -390.087738352 8 3.878719108600e+02 -1.973738006269e+03 6.609413172110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 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 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 -9.908538 -9.902768 -9.897520 -9.889132 -9.887079 -9.883821 -9.881700 -9.880245 -9.876598 -9.873034 -0.765027 -0.706131 -0.695660 -0.619310 -0.607945 -0.604584 -0.596222 -0.502041 -0.491613 -0.431062 -0.410531 -0.403920 -0.382345 -0.364904 -0.359508 -0.354525 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.17438 0.81403 0.72762 0.49341 0.86037 0.85441 0.85297 -0.01754 -0.00202 -0.04745 1.17429 0.81410 0.72170 0.69690 0.86871 0.89196 0.90686 0.08869 0.19192 0.21839 1.17443 0.81396 0.74609 0.55922 0.91740 0.89174 0.77439 0.09063 0.19118 0.27655 1.17446 0.81403 0.75670 0.37263 0.87353 0.91419 0.75612 -0.15511 -0.11102 0.14492 1.17429 0.81426 0.72508 0.70340 0.91854 0.91108 0.86494 0.24047 0.22550 0.14574 1.17428 0.81426 0.72521 0.71716 0.88036 0.91606 0.90249 0.17780 0.22682 0.21157 1.17443 0.81404 0.75548 0.38562 0.92163 0.88415 0.76553 -0.16621 -0.15795 0.19532 1.17438 0.81398 0.74415 0.58736 0.90905 0.90824 0.80048 0.23242 0.10377 0.27151 1.17421 0.81431 0.72386 0.73907 0.91518 0.89505 0.91697 0.23128 0.19540 0.23365 1.17421 0.81430 0.72361 0.73635 0.91885 0.88818 0.91857 0.23503 0.18270 0.23041 0.51211 0.28359 0.50776 0.27405 0.51607 0.25449 0.51090 0.28786 0.51138 0.27590 0.51048 0.25390 0.51094 0.27012 0.51117 0.28041 0.51126 0.28071 0.51612 0.25610 0.50728 0.26795 0.50737 0.26928 0.51087 0.25996 0.50823 0.27105 0.50817 0.26843 0.51124 0.26721 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 C C C C C C C C C C H H H H H H H H H H H H H H H H 0.289825 -0.573525 -0.435593 0.459542 -0.723299 -0.745999 0.427958 -0.545346 -0.838979 -0.822220 0.204298 0.218192 0.229432 0.201243 0.212719 0.235620 0.218944 0.208421 0.208031 0.227778 0.224769 0.223350 0.229174 0.220718 0.223392 0.221555 0.00000 2.45884366e-02 2.02771981e-01 -1.60907138e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0625 0.5154 -0.0409 0.5208 -60.6927 -59.3986 -65.1004 0.0088 0.6986 -0.2720 1.0378 2.3320 -3.3698 0.0088 0.6986 -0.2720 14.9727 -2.7362 -3.3795 2.1464 -2.8686 2.9315 3.0378 0.9723 -0.2716 -0.1978 -1043.5294 -928.9415 -266.9245 6.5489 -11.5520 9.0662 -2.7477 -9.9895 -9.5649 -322.7490 -225.9199 -202.8553 -2.5758 -6.3805 0.8635 0 -390.0877384 5.267E-9 1.785E-5 0.7715983,1.7337804,-2.5053787,0.0065272,0.5194008,-0.2021882 C01 [X(C10H16)] 0.0245884 0.202772 -0.0160907 @ -0.000010275 -0.000020291 0.000074076 0.000033390 0.000018385 -0.000031462 0.000020247 0.000021545 -0.000010551 0.000002581 -0.000026925 -0.000000589 -0.000001220 -0.000012157 -0.000065863 -0.000023438 -0.000010273 -0.000034359 -0.000025339 -0.000038632 -0.000016486 0.000002037 0.000046297 0.000017098 0.000008862 0.000011987 -0.000020354 0.000000897 -0.000003821 0.000010601 -0.000004104 0.000014999 0.000008677 -0.000001928 0.000009395 0.000011230 -0.000015662 -0.000003498 0.000003742 -0.000001231 0.000002359 0.000009095 -0.000002448 -0.000004826 0.000017124 0.000008948 -0.000005159 0.000012854 0.000008271 0.000000650 0.000000631 -0.000006543 -0.000004584 0.000007286 0.000002593 0.000006397 0.000007496 0.000007401 -0.000003937 -0.000004035 -0.000002526 -0.000005308 0.000015061 -0.000008747 0.000003158 0.000007467 0.000009813 -0.000002819 0.000003081 0.000006095 -0.000000297 -0.000004826 0.000001468 0.000007213 -0.000011641 -0.000009141 0.000000141 -0.000005353 120.107 Gaussian 09 GINC-KIMIK2132 CBGUSER 000078453 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28931.inp" -scrdir="/scratch/" chk=000078453-Freq.chk nprocshared=8 mem=31GB #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 000078453 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000189 0.000053 0.018435 0.003846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.175233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.8370525320 132 304 132 38 38 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 0 120.107 0.000000 1.557595 0.000000 1.531223 2.524802 0.000000 2.586497 1.525181 2.884910 0.000000 1.560043 2.552654 2.503764 3.235237 0.000000 1.549853 2.537061 2.531216 3.905650 2.533940 0.000000 2.540507 2.882749 1.368957 2.488855 3.327686 3.774305 0.000000 2.912010 2.490919 2.459632 1.368237 3.548438 4.326210 1.479362 0.000000 3.922809 2.598744 4.393318 1.511185 4.331183 5.129118 3.901965 2.536737 0.000000 3.954956 4.379398 2.534280 3.830426 4.633496 5.023914 1.517519 2.567440 5.093172 0.000000 2.189608 1.108832 3.472167 2.174787 2.684947 2.870866 3.909517 3.371211 2.696165 5.421206 0.000000 2.189647 1.113901 2.911793 2.146050 3.497035 2.635100 3.264027 2.989530 3.053864 4.632815 1.776693 0.000000 2.258210 3.499640 1.099473 3.982877 3.047557 2.712075 2.144836 3.468027 5.492034 2.762892 4.384977 3.759657 0.000000 2.208600 2.829179 3.478426 3.705078 1.108040 2.756960 4.317327 4.329707 4.529995 5.690186 2.509507 3.741181 4.015650 0.000000 2.208165 3.521049 2.730717 4.190793 1.105585 2.808062 3.697608 4.253557 5.372357 4.770134 3.736469 4.356062 2.878287 1.792528 0.000000 2.207865 2.780175 2.774805 2.910656 1.104710 3.504430 3.145314 3.090275 3.868237 4.378322 2.948282 3.848418 3.477274 1.795718 1.788818 0.000000 2.203530 2.800792 2.790431 4.122079 3.510217 1.105854 3.902710 4.493419 5.335155 5.035121 3.295420 2.443723 2.907089 3.790962 3.816042 4.373245 0.000000 2.202826 3.511741 2.796273 4.756079 2.770876 1.106570 4.157735 4.968555 6.058016 5.214214 3.857607 3.691893 2.560405 3.076146 2.589165 3.803446 1.789202 0.000000 2.201414 2.779285 3.498625 4.269764 2.793731 1.106704 4.658824 4.963077 5.258044 6.004409 2.671825 2.899765 3.781318 2.556850 3.189744 3.795961 1.792054 1.788173 0.000000 3.994354 3.502126 3.427791 2.141400 4.475410 5.423517 2.220193 1.098963 2.768812 2.741141 4.286067 3.952538 4.345755 5.248090 5.139996 3.837003 5.567078 6.038156 6.051767 0.000000 4.138534 2.925927 4.858090 2.173325 4.186866 5.319134 4.542159 3.260764 1.108844 5.809279 2.636503 3.590420 5.940120 4.168744 5.254012 3.666723 5.706397 6.212079 5.271660 3.529027 0.000000 4.354718 2.843445 4.926378 2.171400 4.987026 5.315477 4.538270 3.277580 1.109239 5.732882 2.830210 2.926027 5.997698 5.072824 6.053722 4.712167 5.351123 6.340594 5.345675 3.562987 1.774578 0.000000 4.737787 3.544220 4.933467 2.180278 5.091601 6.044131 4.158198 2.682003 1.104115 5.094087 3.770416 3.960111 6.016179 5.405448 6.066105 4.462699 6.219604 6.919843 6.272208 2.450825 1.791461 1.791342 0.000000 4.570511 4.971011 3.260286 4.201933 4.937010 5.790050 2.176758 2.861745 5.309611 1.108112 5.928218 5.393303 3.524642 6.000564 5.034492 4.462011 5.944736 5.943088 6.716062 2.712096 5.933468 6.091906 5.145846 0.000000 4.614926 4.766805 3.271694 4.103905 5.490740 5.607060 2.178870 2.868063 5.219533 1.107623 5.843279 4.813186 3.549199 6.495078 5.736934 5.245672 5.427390 5.909752 6.575724 2.836302 6.084570 5.718676 5.107302 1.778112 0.000000 4.195411 4.923283 2.667081 4.656400 4.868162 5.012727 2.180667 3.505747 6.021297 1.103744 5.964711 5.122230 2.430791 5.950889 4.776771 4.791014 4.994897 4.986890 6.070367 3.817925 6.692194 6.624866 6.121601 1.788946 1.789525 0.000000 C10H16 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 0 120.107 1.4154507 1.2828561 0.8016374 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= 4278 NPrTT= 21168 LenC2= 4170 LenP2D= 14735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.26D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -389.815314556431 -389.905408706486 -0.090094150055 -390.077602682494 -0.172193976008 -390.075083882181 0.002518800313 -390.087425075871 -0.012341193690 -390.087716468721 -0.000291392851 -390.087719661144 -0.000003192423 -390.087721073175 -0.000001412031 -390.087779211959 -0.000058138783 -390.087779415232 -0.000000203274 -390.087779410645 0.000000004587 -390.087779432147 -0.000000021502 -390.087779433991 -0.000000001844 -390.087779434089 -0.000000000098 -390.087779434085 0.000000000004 -390.087779434076 0.000000000009 -390.087779434 16 3.878716974437e+02 -1.973737891631e+03 6.609413622209e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780229. IVT= 72946 IEndB= 72946 NGot= 4160749568 MDV= 4122145592 LenX= 4122145592 LenY= 4122127727 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= 8778 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714856. 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= 8778 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= 4.41D-15 1.23D-09 XBig12= 1.98D+02 9.16D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.41D-15 1.23D-09 XBig12= 6.67D+01 2.22D+00. 78 vectors produced by pass 2 Test12= 4.41D-15 1.23D-09 XBig12= 1.23D-01 3.21D-02. 78 vectors produced by pass 3 Test12= 4.41D-15 1.23D-09 XBig12= 2.09D-05 5.86D-04. 31 vectors produced by pass 4 Test12= 4.41D-15 1.23D-09 XBig12= 1.14D-09 3.91D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.23D-09 XBig12= 3.99D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 346 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.085 -0.270 120.678 2.260 -0.927 79.414 205.438 1.890 213.510 6.759 -4.872 127.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT628.500S 2017-06-13T10:27:25.000+02:00 -9.90854 -9.90277 -9.89751 -9.88914 -9.88707 -9.88383 -9.88170 -9.88024 -9.87661 -9.87303 -0.76503 -0.70613 -0.69566 -0.61931 -0.60794 -0.60458 -0.59622 -0.50204 -0.49161 -0.43107 -0.41053 -0.40392 -0.38235 -0.36490 -0.35951 -0.35452 -0.34942 -0.34292 -0.34165 -0.32988 -0.31971 -0.30447 -0.30037 -0.28498 -0.26719 -0.25953 -0.24368 -0.16791 -0.04237 0.04861 0.08398 0.09626 0.10586 0.11954 0.12567 0.13287 0.13725 0.14586 0.15272 0.15860 0.16429 0.16658 0.17040 0.17454 0.17653 0.19190 0.19481 0.20027 0.20904 0.21811 0.22174 0.22858 0.24649 0.25292 0.25948 0.27005 0.27100 0.27856 0.29634 0.31373 0.32471 0.33193 0.34463 0.35733 0.37971 0.38466 0.39787 0.40956 0.41380 0.42998 0.44533 0.45101 0.47373 0.47947 0.49341 0.50554 0.52320 0.54274 0.55151 0.58714 0.60460 0.62741 0.66836 0.68656 0.73538 0.81305 0.83063 0.86450 0.89824 0.90745 0.95826 0.97030 0.98652 1.00850 1.02790 1.05516 1.07689 1.08063 1.08871 1.09994 1.11274 1.13087 1.13774 1.15851 1.17203 1.25201 1.27676 1.27915 1.30138 1.32088 1.36888 1.45386 22.38255 22.53916 22.56787 22.63387 22.63813 22.65326 22.67196 22.69458 22.73780 22.78539 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 C C C C C C C C C C H H H H H H H H H H H H H H H H 0.289471 -0.573343 -0.435395 0.459251 -0.723132 -0.746007 0.427947 -0.545337 -0.838858 -0.822234 0.204306 0.218241 0.229401 0.201225 0.212699 0.235613 0.218945 0.208414 0.208057 0.227798 0.224760 0.223355 0.229166 0.220717 0.223397 0.221543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.289471 -0.150796 -0.205994 0.459251 -0.073596 -0.110592 0.427947 -0.317539 -0.161577 -0.156578 0.00000 3.49858123e-03 2.03515177e-01 -2.01676445e-02 1.20084866e+02 -2.69678751e-01 1.20677820e+02 2.25987484e+00 -9.26911787e-01 7.94140944e+01 -4.9107 -0.0005 -0.0005 -0.0004 14.1049 18.7683 101.4146 125.3255 159.4983 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 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