Gaussian 09 GINC-KIMIK2031 CBGUSER 000169665 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:7,8,5,6,3,9,2,10,4,1/E:(1,2)/CRV:8.3,10.1/rA:28O1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s1s9;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25675.inp" -scrdir="/scratch/" chk=000169665.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 000169665 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 3 4 11 12 5 13 14 7 8 15 6 16 17 9 18 19 20 21 22 23 24 25 10 26 27 28 1.227 1.5318 1.54 1.0974 1.0978 1.5311 1.0945 1.0964 1.5308 1.5292 1.0974 1.5316 1.0968 1.0968 1.5255 1.0975 1.0975 1.0939 1.0953 1.096 1.0951 1.095 1.0952 1.5062 1.095 1.095 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 7 7 8 3 3 3 6 6 16 5 5 5 9 9 18 4 4 4 20 20 21 4 4 4 23 23 24 6 6 6 10 10 26 1 1 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 7 8 15 8 15 15 6 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 26 27 26 27 27 9 28 28 113.4893 109.1075 109.268 108.9361 109.3026 106.4999 111.2119 110.9086 109.5208 107.653 110.0215 107.4384 109.809 112.5047 108.6684 109.7038 108.2431 107.7967 111.2544 109.6788 109.6347 109.4386 109.5355 107.2099 112.3615 109.4673 109.1299 109.4512 109.7042 106.5571 111.8368 111.5569 110.5633 108.6471 106.3318 107.6791 110.5737 110.9735 111.2081 107.8188 107.9971 108.1399 111.3957 110.6111 110.6463 107.6917 107.9513 108.4243 123.2816 121.1113 115.607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 8 8 8 15 15 15 2 2 2 7 7 7 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 26 26 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 5 13 14 5 13 14 5 13 14 7 8 15 7 8 15 7 8 15 6 16 17 6 16 17 6 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 18 19 9 18 19 9 18 19 10 26 27 10 26 27 10 26 27 1 28 1 28 1 28 177.076 57.3078 -61.1043 -61.2544 178.9774 60.5652 54.8182 -64.95 176.6379 -57.3144 -179.8033 60.9093 -179.0796 58.4315 -60.8558 64.9242 -57.5647 -176.852 178.6963 57.4752 -59.9904 -59.6191 179.1598 61.6942 57.1684 -64.0527 178.4816 69.866 -52.0493 -171.8477 -165.9999 72.0848 -47.7136 -48.6208 -170.5361 69.6655 -58.2591 -177.8584 61.7173 179.1927 59.5934 -60.8309 61.5349 -58.0644 -178.4887 178.7553 56.9302 -59.3349 -59.8832 178.2916 62.0266 57.3841 -64.4411 179.2939 177.619 57.8789 -62.2901 -60.5468 179.7131 59.5442 56.0363 -63.7038 176.1273 0.1231 -179.9316 121.578 -58.4767 -121.5461 58.3992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4274 LenP2D= 14507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.65D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00302 0.00340 0.00355 0.00359 0.00399 0.00422 0.00682 0.03452 0.03480 0.03517 0.03529 0.03563 0.03603 0.04662 0.04734 0.04792 0.04805 0.04848 0.04929 0.04965 0.05057 0.05441 0.05475 0.05576 0.05583 0.08339 0.08403 0.08429 0.08708 0.09710 0.12140 0.12233 0.12265 0.12499 0.13458 0.15909 0.15995 0.16000 0.16005 0.16014 0.16149 0.16281 0.17204 0.17516 0.21508 0.21891 0.21912 0.22033 0.22749 0.24053 0.28972 0.29172 0.29308 0.29355 0.29640 0.30085 0.30805 0.32727 0.33421 0.33857 0.33932 0.33961 0.33971 0.34019 0.34027 0.34059 0.34084 0.34151 0.34173 0.34216 0.34224 0.34248 0.34293 0.34350 0.34436 0.36347 0.88852 RFO step: Lambda=-9.04516678D-08. 1 2 3 0.00150999 0.00000191 0.00000000 0.00000144 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.37058 2.92089 2.93396 2.09867 2.09995 2.92072 2.09447 2.09823 2.92617 2.92413 2.10064 2.91842 2.09898 2.09880 2.90852 2.09230 2.09214 2.08785 2.09338 2.09019 2.09062 2.08994 2.09284 2.86837 2.10316 2.10281 2.12187 2.00547 1.89568 1.90978 1.89395 1.89858 1.85445 1.97050 1.91998 1.90674 1.90092 1.90604 1.85612 1.95796 1.92745 1.87879 1.92612 1.88524 1.88574 1.97234 1.90531 1.90503 1.91160 1.91214 1.85364 1.96500 1.91886 1.91918 1.90577 1.90561 1.84553 1.95632 1.92802 1.93621 1.88304 1.87754 1.87989 1.94309 1.94216 1.93087 1.88437 1.88105 1.87977 2.00983 1.93878 1.93964 1.86984 1.87089 1.82375 2.18331 2.10017 1.99971 -3.05713 1.09866 -0.93266 -0.93265 -3.06005 1.19181 1.08473 -1.04267 -3.07399 -1.11330 3.01330 0.95840 3.04447 0.88788 -1.16702 1.03403 -1.12256 3.10573 -3.13858 1.01282 -1.00631 -1.00048 -3.13226 1.13179 1.01975 -1.11203 -3.13117 1.07124 -1.02933 -3.11272 -3.05462 1.12800 -0.95540 -0.99666 -3.09722 1.10257 -0.99920 -3.10221 1.09199 3.10908 1.00607 -1.08291 1.05142 -1.05159 -3.14056 -3.13920 1.01495 -1.01013 -1.01095 -3.13999 1.11812 1.01571 -1.11333 -3.13841 3.13170 1.00245 -1.02015 -1.01506 3.13887 1.11628 0.99498 -1.13428 3.12631 -0.00195 3.14047 2.16402 -0.97673 -2.16986 0.97257 0.00003 -0.00004 -0.00004 0.00004 0.00002 0.00002 0.00003 0.00001 -0.00008 0.00003 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00003 0.00004 0.00002 0.00004 0.00001 0.00005 0.00002 0.00001 -0.00001 0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00000 -0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00012 0.00003 0.00003 -0.00002 -0.00006 0.00003 -0.00001 0.00004 0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00000 0.00002 -0.00005 -0.00001 0.00008 -0.00001 -0.00002 -0.00003 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00004 0.00002 0.00003 -0.00002 0.00009 0.00003 0.00004 -0.00001 -0.00001 -0.00017 0.00000 -0.00003 0.00004 0.00081 0.00080 0.00088 0.00085 0.00084 0.00091 0.00084 0.00083 0.00090 -0.00036 -0.00038 -0.00040 -0.00039 -0.00041 -0.00044 -0.00040 -0.00042 -0.00044 0.00037 0.00033 0.00038 0.00036 0.00033 0.00038 0.00031 0.00028 0.00033 -0.00109 -0.00103 -0.00104 -0.00102 -0.00096 -0.00096 -0.00105 -0.00100 -0.00100 -0.00028 -0.00032 -0.00030 -0.00031 -0.00034 -0.00032 -0.00026 -0.00029 -0.00027 0.00020 0.00020 0.00021 0.00020 0.00020 0.00021 0.00015 0.00015 0.00016 0.00022 0.00014 0.00031 0.00024 0.00016 0.00033 0.00020 0.00012 0.00029 0.00001 -0.00003 0.00011 0.00007 -0.00010 -0.00014 -0.00001 -0.00007 -0.00005 0.00011 0.00003 0.00011 0.00006 0.00002 -0.00019 0.00009 0.00004 0.00010 0.00003 0.00006 0.00012 0.00005 0.00007 0.00010 0.00003 0.00012 0.00005 0.00013 0.00003 0.00014 -0.00005 -0.00001 0.00012 0.00004 -0.00007 -0.00007 -0.00005 0.00001 0.00014 -0.00020 0.00011 -0.00025 0.00019 0.00001 0.00015 0.00003 -0.00009 0.00003 0.00003 -0.00009 0.00009 -0.00006 -0.00007 0.00003 -0.00005 0.00011 0.00004 -0.00011 0.00010 -0.00010 0.00006 -0.00001 0.00008 -0.00007 -0.00017 0.00000 0.00009 0.00006 0.00010 -0.00009 0.00019 -0.00002 -0.00002 -0.00011 0.00004 -0.00018 0.00006 -0.00009 -0.00002 -0.00003 0.00031 -0.00006 0.00022 -0.00015 0.00005 -0.00014 -0.00024 -0.00003 -0.00023 -0.00032 0.00006 -0.00013 -0.00023 -0.00002 -0.00001 -0.00009 0.00008 0.00009 0.00001 -0.00007 -0.00006 -0.00014 -0.00014 0.00002 -0.00001 0.00001 0.00017 0.00014 0.00030 0.00046 0.00043 -0.00097 -0.00092 -0.00093 -0.00105 -0.00099 -0.00101 -0.00097 -0.00092 -0.00093 -0.00129 -0.00134 -0.00150 -0.00128 -0.00133 -0.00149 -0.00125 -0.00130 -0.00146 0.00097 0.00090 0.00081 0.00079 0.00073 0.00064 0.00088 0.00081 0.00072 0.00172 0.00183 0.00147 0.00181 0.00192 0.00156 0.00193 0.00204 0.00167 0.00052 0.00045 0.00046 0.00039 0.00079 0.00072 0.00002 -0.00007 -0.00004 0.00009 0.00002 0.00006 0.00006 0.00002 -0.00021 0.00008 0.00003 0.00005 0.00003 0.00006 0.00005 0.00005 0.00006 0.00009 0.00003 0.00010 0.00003 0.00012 0.00002 0.00002 -0.00002 0.00001 0.00011 -0.00002 -0.00003 -0.00008 -0.00001 0.00003 0.00012 -0.00014 0.00008 -0.00024 0.00019 0.00003 0.00010 0.00001 -0.00001 0.00002 0.00001 -0.00011 0.00008 -0.00001 -0.00011 0.00006 -0.00003 0.00009 0.00000 -0.00010 0.00012 -0.00008 0.00004 -0.00002 0.00005 -0.00008 -0.00020 0.00003 0.00006 0.00010 0.00010 -0.00012 0.00023 -0.00006 0.00000 -0.00008 0.00002 -0.00009 0.00009 -0.00005 -0.00003 -0.00004 0.00014 -0.00007 0.00019 -0.00012 0.00086 0.00066 0.00064 0.00081 0.00061 0.00059 0.00090 0.00070 0.00067 -0.00037 -0.00039 -0.00049 -0.00031 -0.00033 -0.00043 -0.00047 -0.00048 -0.00058 0.00023 0.00035 0.00038 0.00038 0.00050 0.00052 0.00061 0.00073 0.00076 -0.00206 -0.00195 -0.00197 -0.00206 -0.00195 -0.00197 -0.00202 -0.00191 -0.00193 -0.00158 -0.00165 -0.00180 -0.00159 -0.00167 -0.00181 -0.00151 -0.00159 -0.00173 0.00116 0.00110 0.00102 0.00100 0.00093 0.00085 0.00103 0.00097 0.00089 0.00194 0.00197 0.00178 0.00205 0.00208 0.00189 0.00212 0.00215 0.00196 0.00053 0.00042 0.00057 0.00045 0.00069 0.00058 2.37060 2.92082 2.93392 2.09876 2.09996 2.92078 2.09453 2.09825 2.92595 2.92421 2.10067 2.91848 2.09901 2.09886 2.90857 2.09235 2.09220 2.08794 2.09341 2.09028 2.09065 2.09006 2.09287 2.86839 2.10314 2.10283 2.12198 2.00545 1.89565 1.90970 1.89394 1.89861 1.85457 1.97036 1.92006 1.90650 1.90110 1.90608 1.85621 1.95798 1.92743 1.87881 1.92613 1.88513 1.88582 1.97233 1.90520 1.90508 1.91157 1.91222 1.85364 1.96490 1.91897 1.91911 1.90581 1.90559 1.84558 1.95623 1.92782 1.93624 1.88310 1.87764 1.87999 1.94297 1.94239 1.93081 1.88437 1.88097 1.87979 2.00975 1.93887 1.93958 1.86981 1.87085 1.82389 2.18324 2.10035 1.99959 -3.05626 1.09931 -0.93203 -0.93184 -3.05944 1.19240 1.08563 -1.04197 -3.07332 -1.11368 3.01291 0.95791 3.04415 0.88756 -1.16745 1.03356 -1.12304 3.10514 -3.13835 1.01318 -1.00593 -1.00010 -3.13176 1.13232 1.02036 -1.11130 -3.13041 1.06918 -1.03128 -3.11469 -3.05668 1.12605 -0.95737 -0.99868 -3.09914 1.10063 -1.00078 -3.10387 1.09020 3.10749 1.00440 -1.08472 1.04991 -1.05317 3.14089 -3.13803 1.01605 -1.00912 -1.00995 -3.13906 1.11897 1.01674 -1.11237 -3.13753 3.13364 1.00442 -1.01837 -1.01301 3.14096 1.11816 0.99710 -1.13212 3.12827 -0.00142 3.14089 2.16459 -0.97628 -2.16917 0.97315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.007558 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.202231e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 3 4 11 12 5 13 14 7 8 15 6 16 17 9 18 19 20 21 22 23 24 25 10 26 27 28 1.2545 1.5457 1.5526 1.1106 1.1112 1.5456 1.1083 1.1103 1.5485 1.5474 1.1116 1.5444 1.1107 1.1106 1.5391 1.1072 1.1071 1.1048 1.1078 1.1061 1.1063 1.1059 1.1075 1.5179 1.1129 1.1128 1.1228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 7 7 8 3 3 3 6 6 16 5 5 5 9 9 18 4 4 4 20 20 21 4 4 4 23 23 24 6 6 6 10 10 26 1 1 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 4 11 12 11 12 12 5 13 14 13 14 14 7 8 15 8 15 15 6 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 26 27 26 27 27 9 28 28 114.9048 108.6144 109.4222 108.5152 108.7808 106.252 112.9013 110.0069 109.2481 108.9145 109.2082 106.3477 112.1831 110.4346 107.647 110.3587 108.0164 108.0449 113.0068 109.166 109.1499 109.5266 109.5574 106.2057 112.5862 109.9423 109.9611 109.1927 109.1832 105.741 112.0887 110.4673 110.9364 107.8902 107.5751 107.7099 111.3307 111.2776 110.6305 107.9663 107.7763 107.7029 115.1549 111.084 111.1331 107.1338 107.1939 104.4932 125.0943 120.3307 114.5751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 8 8 8 15 15 15 2 2 2 7 7 7 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 26 26 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 5 13 14 5 13 14 5 13 14 7 8 15 7 8 15 7 8 15 6 16 17 6 16 17 6 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 18 19 9 18 19 9 18 19 10 26 27 10 26 27 10 26 27 1 28 1 28 1 -175.1604 62.9484 -53.4376 -53.4369 -175.3282 68.2858 62.1506 -59.7407 -176.1267 -63.7876 172.6493 54.9122 174.4352 50.872 -66.8651 59.2453 -64.3178 177.9451 -179.8273 58.0306 -57.6573 -57.3231 -179.4652 64.8469 58.4274 -63.7147 -179.4026 61.3775 -58.9761 -178.3459 -175.0169 64.6296 -54.7403 -57.1042 -177.4578 63.1724 -57.2502 -177.7437 62.5667 178.1371 57.6436 -62.046 60.2421 -60.2515 180.0589 -179.8628 58.1522 -57.8765 -57.9229 -179.908 64.0634 58.1958 -63.7892 -179.8179 179.4333 57.436 -58.4503 -58.1586 179.8442 63.9579 57.0079 -64.9894 179.1243 -0.112 179.9359 123.9893 -55.9627 -124.3239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:7,8,5,6,3,9,2,10,4,1/E:(1,2)/CRV:8.3,10.1/rA:28O1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s1s9;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.602569 0.000000 5.145102 1.531769 0.000000 7.669537 1.539958 2.568690 0.000000 4.287495 2.527434 1.531149 3.917475 0.000000 2.764392 3.889116 2.527959 5.096269 1.531628 0.000000 7.703729 2.512521 2.997934 1.530845 4.386190 5.328764 0.000000 9.072083 2.552008 3.927284 1.529222 5.078434 6.410821 2.502115 0.000000 2.408863 5.067239 3.894287 6.419565 2.539879 1.525528 6.709075 7.618143 0.000000 1.227003 6.359293 5.032263 7.600738 3.873770 2.504489 7.761745 8.899182 1.506229 0.000000 6.874754 1.097361 2.156612 2.161586 2.768931 4.176610 3.460165 2.774025 5.201924 6.539140 0.000000 6.897471 1.097793 2.158994 2.166627 2.720232 4.159315 2.783382 2.773122 5.151355 6.524528 1.758875 0.000000 5.101744 2.177323 1.094459 2.812867 2.135093 2.732675 2.636679 4.237062 4.143463 5.127492 3.073419 2.538003 0.000000 5.076516 2.161196 1.096399 2.821677 2.167031 2.750369 3.374723 4.235869 4.183811 5.135899 2.487062 3.064186 1.766110 0.000000 7.662405 2.158180 2.809467 1.097434 4.231819 5.242792 2.144689 2.137463 6.633954 7.707905 2.481487 3.063765 3.152697 2.617781 0.000000 4.708181 2.746892 2.162941 4.206687 1.096765 2.160292 4.994364 5.190669 2.780533 4.160128 2.534094 3.017099 3.048199 2.525124 4.426464 0.000000 4.743423 2.766294 2.162387 4.189413 1.096775 2.161539 4.508392 5.186095 2.762433 4.173634 3.127070 2.502587 2.472459 3.071112 4.745295 1.765679 0.000000 2.719278 4.174035 2.740464 5.196733 2.161223 1.097523 5.106523 6.582752 2.155665 2.750724 4.705450 4.371573 2.487948 3.046367 5.396898 3.065675 2.518456 0.000000 2.661947 4.167273 2.754416 5.224123 2.156886 1.097509 5.556671 6.595065 2.158883 2.719117 4.336672 4.684131 3.077693 2.521111 5.138155 2.495924 3.063616 1.759432 0.000000 6.972374 2.857808 2.755667 2.187671 4.171769 4.827939 1.093909 3.458250 6.278928 7.172464 3.834023 3.288168 2.147302 2.966060 2.433614 4.905503 4.432256 4.474093 4.965314 0.000000 7.772685 2.710966 3.236348 2.185259 4.377422 5.368941 1.095313 2.864465 6.622097 7.727674 3.733638 2.535424 2.750770 3.901870 3.066383 5.066044 4.229924 5.076368 5.802238 1.778356 0.000000 8.678134 3.469548 4.044221 2.173312 5.468027 6.380486 1.095985 2.655056 7.785036 8.799817 4.302721 3.737865 3.677967 4.285959 2.549641 6.039078 5.600113 6.122156 6.544375 1.752736 1.769184 0.000000 9.289584 2.794261 4.228175 2.171332 5.218275 6.605861 3.462492 1.095079 7.723411 9.044704 2.566611 3.103372 4.775287 4.432363 2.486335 5.097395 5.398489 6.947554 6.722662 4.313291 3.851263 3.684508 0.000000 9.843850 3.504288 4.737679 2.176330 6.013762 7.261631 2.751612 1.095043 8.544472 9.765077 3.769030 3.788208 4.923391 4.917510 2.469668 6.175285 6.167526 7.355034 7.373791 3.690396 3.255629 2.448950 1.769808 0.000000 9.332860 2.831001 4.254980 2.179418 5.231834 6.626824 2.765225 1.095241 7.729040 9.068486 3.158804 2.606246 4.463695 4.798444 3.062514 5.400892 5.106511 6.749859 6.979412 3.817919 2.693346 2.963821 1.771973 1.773547 0.000000 3.094042 5.203094 4.208561 6.627865 2.780573 2.168516 7.146389 7.718771 1.095039 2.114311 5.105373 5.327645 4.701371 4.414502 6.793860 2.571525 3.087523 3.070059 2.526454 6.815358 7.113962 8.222916 7.668547 8.686948 7.863653 0.000000 3.096889 5.240865 4.218561 6.631010 2.815687 2.168906 6.816463 7.740964 1.094968 2.117622 5.461882 5.093522 4.345486 4.745937 7.011702 3.171501 2.591003 2.496208 3.071808 6.470748 6.552241 7.903553 7.904622 8.699516 7.696860 1.776507 0.000000 2.030072 7.268771 6.017300 8.576266 4.746275 3.504600 8.770218 9.819961 2.218528 1.103130 7.385883 7.356496 6.145426 6.164520 8.719120 4.914842 4.920434 3.781548 3.757925 8.220732 8.678388 9.823377 9.922258 10.723823 9.938443 2.521021 2.524540 0.000000 4.2091089 0.3490352 0.3330959 -9.88376 -9.87919 -9.87845 -9.87105 -9.86925 -0.97389 -0.74248 -0.72512 -0.68410 -0.62608 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2S 26 H 1S 2S 27 H 1S 2S 28 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 1 O 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|27 H 1S|2S|28 H 1S|2S 1.13252 0.85918 0.97956 0.85204 1.36332 1.06535 0.94982 0.44003 0.21606 0.31924 1.17429 0.81417 0.72553 0.61376 0.86669 0.88602 0.91517 0.04470 0.15277 0.21160 1.17425 0.81419 0.72462 0.60839 0.86742 0.89183 0.91931 0.04079 0.14949 0.20339 1.17431 0.81417 0.72616 0.52521 0.86171 0.86088 0.90017 0.01693 0.02446 0.11542 1.17426 0.81418 0.72364 0.61008 0.86943 0.88903 0.91517 0.04704 0.14920 0.19792 1.17424 0.81424 0.72438 0.60617 0.85592 0.89520 0.92882 0.04877 0.11934 0.21137 1.17423 0.81430 0.72685 0.68546 0.92432 0.89510 0.90095 0.23603 0.18165 0.20056 1.17424 0.81428 0.72705 0.68353 0.88859 0.91014 0.92054 0.16889 0.20734 0.23494 1.17422 0.81415 0.73131 0.60754 0.87821 0.90978 0.91840 0.05014 0.16280 0.21972 1.17464 0.81396 0.79968 0.45896 0.97072 0.83995 0.67310 0.14479 0.06225 0.14384 0.51991 0.28054 0.51838 0.28835 0.52126 0.26180 0.51898 0.27929 0.52246 0.27227 0.51958 0.28611 0.51946 0.28571 0.51629 0.26611 0.51584 0.26398 0.51793 0.25538 0.51486 0.27538 0.51581 0.27146 0.51626 0.26944 0.51573 0.26905 0.51488 0.27565 0.51138 0.25326 0.51143 0.25254 0.52035 0.30238 -0.7909 2.4903 -0.9198 2.7701 -70.3356 -66.7123 -62.7685 11.5274 -5.0414 1.0849 -3.7301 -0.1068 3.8370 11.5274 -5.0414 1.0849 16.6024 0.3986 2.8062 4.1891 45.1024 -16.7727 13.1020 0.6330 1.8148 5.5933 -4011.2397 -356.5863 -147.1680 221.3421 -98.6144 -13.1989 2.7744 2.4989 -6.3047 -753.1983 -665.9230 -83.7802 15.2813 -8.1876 -10.0478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:7,8,5,6,3,9,2,10,4,1/E:(1,2)/CRV:8.3,10.1/rA:28O1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s1s9;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.841739 0.000000 5.376382 1.545668 0.000000 7.950500 1.552586 2.611660 0.000000 4.446056 2.576278 1.545580 3.981325 0.000000 2.916476 3.957550 2.576761 5.186944 1.544362 0.000000 8.162927 2.573652 3.165320 1.548460 4.607055 5.591003 0.000000 9.321172 2.546074 3.953260 1.547385 5.111615 6.474126 2.541514 0.000000 2.463137 5.141385 3.948670 6.514284 2.565115 1.539124 6.998592 7.673043 0.000000 1.254457 6.489975 5.156633 7.765361 3.943760 2.580490 8.124106 9.020191 1.517875 0.000000 7.088901 1.110567 2.172164 2.176919 2.758178 4.210835 3.517130 2.695327 5.208736 6.617156 0.000000 7.144045 1.111244 2.183177 2.180895 2.839860 4.268537 2.800892 2.809373 5.295362 6.692969 1.777354 0.000000 5.336408 2.188551 1.108345 2.895393 2.174358 2.793390 2.862090 4.336612 4.228480 5.274842 3.093984 2.519359 0.000000 5.344267 2.180245 1.110336 2.811596 2.179650 2.807483 3.469026 4.203088 4.238519 5.283449 2.554568 3.097308 1.775961 0.000000 7.871036 2.166242 2.798966 1.111612 4.213941 5.249168 2.167524 2.166961 6.631814 7.787995 2.526296 3.083344 3.187632 2.540957 0.000000 4.866552 2.802671 2.179397 4.233558 1.110733 2.183000 5.167061 5.158636 2.796267 4.221211 2.523104 3.180904 3.090439 2.530599 4.364479 0.000000 4.877074 2.799439 2.179118 4.280812 1.110638 2.183328 4.774173 5.255355 2.798862 4.228904 3.056970 2.608042 2.532632 3.094649 4.763881 1.776463 0.000000 2.855653 4.255709 2.815248 5.340342 2.185717 1.107198 5.430205 6.718272 2.171459 2.821185 4.757185 4.454404 2.575782 3.141441 5.471824 3.101181 2.545156 0.000000 2.838940 4.256357 2.813360 5.300442 2.185894 1.107113 5.773759 6.641534 2.171273 2.812353 4.434306 4.809249 3.120150 2.588262 5.127277 2.546818 3.101472 1.765411 0.000000 7.395433 2.864963 2.872332 2.214738 4.321775 5.036056 1.104840 3.517537 6.506359 7.489477 3.888831 3.198189 2.284992 3.073099 2.513096 5.033306 4.592263 4.732388 5.155669 0.000000 8.415092 2.822515 3.528551 2.196474 4.768581 5.818126 1.107770 2.830706 7.117121 8.288148 3.802698 2.593586 3.122122 4.112988 3.095697 5.394810 4.675114 5.585288 6.194286 1.788793 0.000000 9.102494 3.536048 4.176464 2.201173 5.661047 6.605341 1.106080 2.757161 8.045728 9.132696 4.355875 3.806271 3.882565 4.310082 2.536073 6.170403 5.872953 6.428077 6.696213 1.783841 1.787743 0.000000 9.438629 2.786744 4.206368 2.205385 5.171670 6.581572 3.514641 1.106310 7.669421 9.053786 2.470406 3.166218 4.827385 4.360983 2.522095 4.978869 5.378838 6.997713 6.695663 4.383822 3.848223 3.780238 0.000000 10.140970 3.518397 4.795305 2.204441 6.073523 7.358594 2.784866 1.105949 8.630541 9.927454 3.721906 3.826456 5.066271 4.905461 2.521175 6.155288 6.272356 7.541019 7.442328 3.789413 3.184977 2.540360 1.789373 0.000000 9.617370 2.819611 4.301309 2.197392 5.308371 6.734852 2.811259 1.107484 7.841721 9.236251 3.050964 2.628252 4.580705 4.794323 3.096697 5.419878 5.217330 6.919149 7.070744 3.847737 2.648830 3.114432 1.788454 1.787326 0.000000 3.161412 5.281011 4.261804 6.696243 2.816359 2.199995 7.402872 7.727490 1.112945 2.130247 5.110522 5.503506 4.787150 4.458024 6.756177 2.588402 3.135050 3.106359 2.560987 7.023299 7.571265 8.436572 7.563655 8.712606 7.937523 0.000000 3.163670 5.289932 4.269211 6.735579 2.824920 2.200477 7.145026 7.803160 1.112761 2.130905 5.403038 5.208468 4.456606 4.803023 7.026638 3.144352 2.600693 2.554900 3.106420 6.723494 7.090464 8.231564 7.842137 8.805735 7.814247 1.759761 0.000000 2.063267 7.370151 6.123353 8.716149 4.794524 3.576808 9.125818 9.901739 2.232118 1.122847 7.414480 7.502469 6.289643 6.297535 8.774494 4.940645 4.947737 3.862846 3.856918 8.535141 9.235220 10.156337 9.878221 10.848811 10.068258 2.511335 2.510720 0.000000 4.1723461 0.3302195 0.3149993 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= 133 133 133 133 133 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4243 LenP2D= 14361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.77D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.047824501736 -428.163918265948 -0.116093764212 -428.291993533831 -0.128075267882 -427.656620560207 0.635372973623 -428.304115411694 -0.647494851487 -428.373800079953 -0.069684668259 -428.374129841949 -0.000329761995 -428.374169636902 -0.000039794953 -428.374286094940 -0.000116458039 -428.374285896689 0.000000198252 -428.374286285920 -0.000000389231 -428.374286350335 -0.000000064415 -428.374286360337 -0.000000010002 -428.374286360493 -0.000000000156 -428.374286360493 0.000000000000 -428.374286360 15 4.266356346112e+02 -2.035597341382e+03 6.608544520399e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11154416e-01 9.79767645e-01 -3.61887857e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006275080 -0.038401869 0.016062998 -0.003974575 -0.004358745 0.004977373 0.000051875 0.010057719 -0.004146007 0.001205638 -0.001604948 -0.007733850 0.003923020 -0.006489282 0.004446359 -0.004849232 0.005189952 -0.001425058 -0.004091070 -0.007811601 0.003198092 0.001240916 0.003818485 0.003082778 -0.000341886 -0.010692316 0.004998094 -0.004101551 0.026967521 -0.011786188 0.000786583 0.007101909 0.004486425 -0.001491705 0.002360559 -0.007791900 -0.001462538 -0.006842027 -0.003396353 0.001284047 -0.003244911 0.007358093 0.001570135 -0.002400033 0.008183251 -0.000370730 0.007719737 0.003667405 -0.001816797 0.003142154 -0.007483994 0.000739327 -0.005579001 -0.001997713 0.001731942 -0.002741244 0.004837586 0.005627927 -0.004149394 -0.000146312 0.001282569 0.002446615 -0.006862660 -0.006533769 -0.003270140 -0.000214299 -0.001436738 0.007076679 0.003648114 -0.005821229 -0.003582740 0.001150037 -0.000885775 0.002200635 -0.007143614 0.000586556 0.010595129 0.001324776 0.000350640 0.006435891 -0.008401423 0.010521340 0.006055264 -0.002892010 0.038401869 0.007353900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.381131592910 -428.381149223130 -0.000017630220 -428.381149066467 0.000000156664 -428.381149266429 -0.000000199962 -428.381149294535 -0.000000028106 -428.381149295274 -0.000000000739 -428.381149295321 -0.000000000047 -428.381149295318 0.000000000002 -428.381149295 8 4.260338832951e+02 -2.016372994292e+03 6.515850189778e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -18.767434 -9.989919 -9.912562 -9.896962 -9.894393 -9.892136 -9.886696 -9.884849 -9.876935 -9.876252 -0.958120 -0.737125 -0.720798 -0.681095 -0.625394 -0.607271 -0.565418 -0.520346 -0.500921 -0.490497 -0.432467 -0.424971 -0.410204 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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 1 O 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|27 H 1S|2S|28 H 1S|2S 1.13258 0.85914 0.98161 0.86427 1.35480 1.06055 0.93993 0.44659 0.22222 0.33312 1.17433 0.81419 0.72433 0.62578 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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 O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.194821 -0.372897 -0.392010 -0.022613 -0.367031 -0.371164 -0.715871 -0.714778 -0.449911 -0.068178 0.187271 0.187732 0.206309 0.190828 0.192900 0.186554 0.189074 0.215136 0.215491 0.223202 0.202796 0.210930 0.211902 0.212424 0.205441 0.231178 0.231586 0.168518 0.00000 -4.77387604e-01 1.03712849e+00 -3.22612869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2134 2.6361 -0.8200 3.0156 -73.1971 -66.3268 -63.1711 12.5837 -4.5163 0.9057 -5.6321 1.2382 4.3939 12.5837 -4.5163 0.9057 -10.3289 0.7944 3.3334 4.2013 52.8909 -16.3470 11.4059 0.5611 2.0152 4.8622 -4349.5321 -367.8734 -144.6359 248.6751 -112.1767 -32.2325 1.1244 -7.3278 -8.0817 -789.1652 -702.5657 -84.9878 10.9179 -12.7199 -15.6881 0 -428.3811493 5.393E-9 2.352E-5 -4.187335,0.9205665,3.2667685,9.3556552,-3.3577485,0.6733475 C01 [X(C9H18O1)] -0.4773876 1.0371285 -0.3226129 @ -0.000023048 -0.000046813 0.000003135 0.000006190 -0.000024591 0.000013682 -0.000011694 -0.000012138 -0.000016455 0.000044081 -0.000030052 -0.000056870 0.000015297 0.000032286 -0.000014248 -0.000006021 -0.000051772 -0.000011936 -0.000006981 0.000050312 0.000054895 0.000003809 0.000009358 -0.000005722 -0.000022924 0.000058191 -0.000007876 0.000003259 -0.000034896 0.000007885 0.000002013 0.000035097 0.000022932 0.000007110 -0.000014508 -0.000022885 -0.000015157 -0.000031712 -0.000007267 -0.000016608 0.000013944 0.000021759 0.000005815 -0.000004706 0.000017535 -0.000002157 0.000008569 0.000001819 -0.000005176 0.000001953 -0.000028954 0.000010874 -0.000025348 -0.000004938 -0.000006810 0.000006445 0.000029840 0.000043481 -0.000003923 0.000017904 -0.000005217 0.000024201 -0.000002585 -0.000035797 -0.000002357 0.000032545 0.000013561 0.000021324 0.000003975 -0.000049218 0.000003409 0.000010979 0.000009580 0.000018675 -0.000013142 0.000023142 -0.000018639 -0.000001903 -0.000001298 -0.000019854 -0.000018397 0.000019896 0.000037544 -0.000025706 124.09570000000001 AuxInfo=1/0/N:7,8,5,6,3,9,2,10,4,1/E:(1,2)/CRV:8.3,10.1/rA:28O1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s1s9;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000169665 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:7,8,5,6,3,9,2,10,4,1/E:(1,2)/CRV:8.3,10.1/rA:28O1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s1s9;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26178.inp" -scrdir="/scratch/" chk=000169665-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 000169665 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000164 0.000038 0.020313 0.004671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.162402e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 510.3729297722 136 312 136 40 40 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:7,8,5,6,3,9,2,10,4,1/E:(1,2)/CRV:8.3,10.1/rA:28O1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s1s9;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.841740 0.000000 5.376383 1.545669 0.000000 7.950500 1.552585 2.611660 0.000000 4.446057 2.576278 1.545580 3.981324 0.000000 2.916476 3.957550 2.576761 5.186944 1.544363 0.000000 8.162927 2.573652 3.165320 1.548460 4.607055 5.591003 0.000000 9.321173 2.546074 3.953260 1.547386 5.111615 6.474126 2.541514 0.000000 2.463137 5.141385 3.948670 6.514283 2.565115 1.539123 6.998592 7.673042 0.000000 1.254458 6.489975 5.156633 7.765360 3.943760 2.580490 8.124106 9.020191 1.517875 0.000000 7.088901 1.110568 2.172165 2.176919 2.758178 4.210835 3.517130 2.695327 5.208736 6.617156 0.000000 7.144046 1.111244 2.183178 2.180895 2.839860 4.268538 2.800893 2.809373 5.295362 6.692969 1.777354 0.000000 5.336409 2.188552 1.108345 2.895392 2.174358 2.793390 2.862089 4.336612 4.228480 5.274842 3.093984 2.519360 0.000000 5.344267 2.180246 1.110336 2.811596 2.179650 2.807483 3.469026 4.203088 4.238518 5.283449 2.554568 3.097309 1.775961 0.000000 7.871037 2.166242 2.798966 1.111612 4.213941 5.249168 2.167524 2.166961 6.631814 7.787995 2.526296 3.083344 3.187631 2.540957 0.000000 4.866552 2.802671 2.179397 4.233558 1.110733 2.183000 5.167061 5.158636 2.796267 4.221211 2.523104 3.180904 3.090440 2.530599 4.364479 0.000000 4.877075 2.799439 2.179118 4.280812 1.110638 2.183328 4.774173 5.255354 2.798862 4.228904 3.056970 2.608042 2.532632 3.094649 4.763881 1.776464 0.000000 2.855653 4.255710 2.815248 5.340342 2.185717 1.107198 5.430205 6.718273 2.171458 2.821184 4.757185 4.454404 2.575783 3.141442 5.471825 3.101182 2.545156 0.000000 2.838940 4.256357 2.813360 5.300442 2.185895 1.107113 5.773759 6.641535 2.171272 2.812353 4.434306 4.809250 3.120151 2.588262 5.127277 2.546818 3.101473 1.765411 0.000000 7.395434 2.864964 2.872333 2.214738 4.321775 5.036056 1.104840 3.517537 6.506359 7.489478 3.888832 3.198190 2.284991 3.073100 2.513096 5.033307 4.592264 4.732389 5.155670 0.000000 8.415092 2.822515 3.528551 2.196474 4.768581 5.818126 1.107770 2.830706 7.117121 8.288148 3.802698 2.593587 3.122122 4.112988 3.095696 5.394811 4.675114 5.585288 6.194286 1.788794 0.000000 9.102495 3.536048 4.176464 2.201173 5.661047 6.605341 1.106080 2.757161 8.045727 9.132696 4.355875 3.806272 3.882564 4.310082 2.536073 6.170403 5.872953 6.428077 6.696213 1.783840 1.787742 0.000000 9.438630 2.786744 4.206369 2.205386 5.171670 6.581572 3.514641 1.106310 7.669421 9.053787 2.470406 3.166219 4.827385 4.360984 2.522094 4.978869 5.378839 6.997713 6.695664 4.383822 3.848223 3.780237 0.000000 10.140971 3.518397 4.795306 2.204442 6.073523 7.358594 2.784867 1.105949 8.630541 9.927454 3.721906 3.826456 5.066271 4.905462 2.521175 6.155288 6.272356 7.541020 7.442329 3.789414 3.184977 2.540361 1.789373 0.000000 9.617370 2.819611 4.301309 2.197393 5.308370 6.734852 2.811260 1.107484 7.841721 9.236250 3.050964 2.628252 4.580704 4.794323 3.096697 5.419878 5.217329 6.919149 7.070744 3.847737 2.648830 3.114432 1.788454 1.787327 0.000000 3.161411 5.281011 4.261804 6.696243 2.816359 2.199996 7.402873 7.727491 1.112945 2.130246 5.110522 5.503506 4.787150 4.458024 6.756177 2.588402 3.135051 3.106358 2.560987 7.023300 7.571265 8.436572 7.563656 8.712607 7.937523 0.000000 3.163670 5.289932 4.269211 6.735578 2.824920 2.200477 7.145026 7.803160 1.112762 2.130905 5.403038 5.208468 4.456606 4.803024 7.026638 3.144352 2.600693 2.554900 3.106421 6.723495 7.090464 8.231564 7.842138 8.805736 7.814247 1.759761 0.000000 2.063266 7.370151 6.123353 8.716149 4.794524 3.576808 9.125818 9.901739 2.232118 1.122847 7.414480 7.502470 6.289644 6.297535 8.774494 4.940645 4.947737 3.862846 3.856917 8.535141 9.235221 10.156338 9.878222 10.848811 10.068257 2.511335 2.510719 0.000000 C9H18O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:7,8,5,6,3,9,2,10,4,1/E:(1,2)/CRV:8.3,10.1/rA:28O1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4;s4;s6;s1s9;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.1723457 0.3302195 0.3149993 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= 4656 NPrTT= 22842 LenC2= 4243 LenP2D= 14361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.77D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -428.069863771233 -428.177756722530 -0.107892951297 -428.280777385252 -0.103020662722 -427.615190728032 0.665586657219 -428.311084341630 -0.695893613598 -428.380188211880 -0.069103870250 -428.380906862105 -0.000718650226 -428.380963299070 -0.000056436965 -428.381175813634 -0.000212514563 -428.381173947505 0.000001866128 -428.381176156539 -0.000002209033 -428.381176186511 -0.000000029972 -428.381176196163 -0.000000009652 -428.381176196286 -0.000000000123 -428.381176196292 -0.000000000006 -428.381176196293 -0.000000000001 -428.381176196 16 4.260337862117e+02 -2.016372842613e+03 6.515849504330e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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=44692343. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.41D-15 1.15D-09 XBig12= 1.00D+02 3.98D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.41D-15 1.15D-09 XBig12= 2.71D+01 1.39D+00. 84 vectors produced by pass 2 Test12= 4.41D-15 1.15D-09 XBig12= 7.68D-02 3.01D-02. 83 vectors produced by pass 3 Test12= 4.41D-15 1.15D-09 XBig12= 1.32D-05 2.82D-04. 33 vectors produced by pass 4 Test12= 4.41D-15 1.15D-09 XBig12= 5.57D-10 3.16D-06. 3 vectors produced by pass 5 Test12= 4.41D-15 1.15D-09 XBig12= 1.29D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 371 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.933 0.937 95.283 0.222 -3.007 80.767 150.588 5.336 168.245 -1.852 -11.570 141.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT826.700S Thu Sep 7 15:53:09 2017 -18.76743 -9.98992 -9.91256 -9.89696 -9.89439 -9.89214 -9.88670 -9.88486 -9.87694 -9.87625 -0.95812 -0.73713 -0.72080 -0.68110 -0.62539 -0.60727 -0.56542 -0.52035 -0.50092 -0.49050 -0.43247 -0.42497 -0.41021 -0.38946 -0.38396 -0.37739 -0.36458 -0.34746 -0.33647 -0.32925 -0.32470 -0.31763 -0.30579 -0.29722 -0.29270 -0.28023 -0.27095 -0.27014 -0.26313 -0.20519 -0.07448 0.07709 0.08619 0.09233 0.10375 0.10967 0.11685 0.12153 0.13191 0.13702 0.14737 0.14952 0.15451 0.16229 0.16830 0.17243 0.18027 0.18436 0.19157 0.20133 0.20629 0.21320 0.22219 0.22403 0.22976 0.23866 0.25568 0.26900 0.27679 0.28160 0.28888 0.29876 0.30458 0.31866 0.33058 0.33428 0.34412 0.35136 0.35929 0.37342 0.38853 0.39600 0.41772 0.42293 0.43904 0.44701 0.46663 0.49767 0.50447 0.50806 0.52183 0.53763 0.55379 0.57869 0.65111 0.72467 0.72965 0.77992 0.82246 0.85413 0.87515 0.88393 0.95374 0.95658 0.96533 0.98881 0.99365 1.01713 1.04147 1.05246 1.05594 1.08874 1.09923 1.10855 1.12903 1.14190 1.16380 1.17983 1.18974 1.22815 1.25309 1.27194 1.31761 1.38766 1.51964 1.61080 22.42074 22.49855 22.55329 22.60017 22.63898 22.64634 22.66896 22.68235 22.69319 41.49160 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.194821 -0.373112 -0.391988 -0.022532 -0.367052 -0.371150 -0.715839 -0.714822 -0.449934 -0.068173 0.187310 0.187791 0.206324 0.190849 0.192895 0.186559 0.189082 0.215135 0.215491 0.223202 0.202794 0.210918 0.211906 0.212429 0.205445 0.231184 0.231592 0.168517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.194821 0.001989 0.005185 0.170363 0.008589 0.059477 -0.078925 -0.085042 0.012842 0.100344 0.00000 -4.62316932e-01 -1.03720318e+00 3.43829185e-01 1.22932838e+02 9.37462735e-01 9.52834256e+01 2.22111707e-01 -3.00703328e+00 8.07674971e+01 -5.5303 -0.0008 -0.0005 -0.0004 14.4100 28.1306 36.8710 54.0789 65.0740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4464 54.0643 65.0130 85.5843 120.2905 139.8886 152.3501 172.1531 208.4633 218.3658 241.2185 295.3988 352.8941 395.4776 438.0698 472.9649 659.2151 680.6728 725.5109 763.8204 814.6108 856.0761 890.2283 914.6422 930.0337 947.3116 958.4818 1021.6033 1025.1482 1046.7744 1079.4837 1084.1590 1125.2618 1139.0703 1178.0945 1184.3883 1225.0677 1228.2942 1268.1081 1271.3087 1286.4390 1294.8070 1307.0296 1331.1432 1336.1895 1357.3539 1360.6509 1375.8402 1379.4795 1392.1542 1425.1591 1455.7098 1463.1343 1469.1846 1470.6427 1473.3769 1481.0749 1484.4773 1490.0666 1645.5035 2847.3904 2944.3916 2945.3487 2950.5233 2953.7295 2964.0786 2965.4630 2969.6833 2982.2131 2989.8851 2992.5615 2998.9368 3032.3868 3054.8166 3057.1624 3063.8327 3068.3152 3073.8043 3.7758 2.7895 4.1730 1.9370 2.2267 1.8306 4.2323 1.7275 1.5087 1.9095 1.1340 2.8818 2.7343 2.2053 2.2891 2.9014 1.1535 4.9765 1.0884 1.2270 2.5002 1.2814 3.1200 1.1751 1.4862 1.4436 1.5829 1.3379 3.4229 2.8002 2.1818 2.5721 1.5890 2.4726 1.7498 1.8324 1.3347 1.3796 1.2714 1.2303 1.0905 1.1124 1.3961 1.4328 1.5464 1.5579 1.6338 1.2209 1.2387 1.2143 1.1050 1.0728 1.0705 1.0602 1.0716 1.0624 1.0606 1.0928 1.0504 7.5068 1.0837 1.0617 1.0618 1.0601 1.0788 1.0597 1.0375 1.0364 1.0955 1.0948 1.0614 1.1019 1.1037 1.1033 1.0992 1.0990 1.0993 1.0985 0.0025 0.0048 0.0104 0.0084 0.0190 0.0211 0.0579 0.0302 0.0386 0.0536 0.0389 0.1482 0.2006 0.2032 0.2588 0.3824 0.2953 1.3585 0.3375 0.4218 0.9775 0.5533 1.4568 0.5792 0.7574 0.7633 0.8568 0.8227 2.1194 1.8077 1.4979 1.7813 1.1855 1.8902 1.4309 1.5144 1.1802 1.2263 1.2046 1.1715 1.0633 1.0988 1.4052 1.4959 1.6267 1.6911 1.7821 1.3616 1.3889 1.3866 1.3223 1.3394 1.3503 1.3483 1.3655 1.3589 1.3708 1.4188 1.3741 11.9758 5.1768 5.4229 5.4271 5.4373 5.5453 5.4857 5.3754 5.3852 5.7403 5.7662 5.6005 5.8387 5.9795 6.0661 6.0528 6.0781 6.0977 6.1152 3.9105 2.1842 2.0268 0.5140 1.1813 0.2173 5.2556 0.8384 0.1533 0.0051 0.1977 5.3700 0.0442 1.3509 1.2758 0.1698 11.0629 6.5367 6.3992 0.9848 1.1014 1.1373 12.6063 4.4803 5.4967 0.7803 0.6287 1.5815 0.0359 0.3207 0.0846 2.0260 0.4054 2.8318 12.4520 3.6828 20.5821 4.6083 3.8900 2.8592 0.2209 0.3407 2.0808 2.8710 15.3503 1.5513 2.6028 18.0911 7.5424 15.2052 31.9936 0.4459 0.4428 1.8819 2.9078 3.2980 8.8443 10.7126 29.4611 121.5861 167.5319 10.8823 24.1920 28.5951 16.0988 48.5068 65.8624 27.4733 11.5547 7.6135 33.8414 3.6067 44.2068 78.9990 12.1509 99.7490 60.4621 55.7953 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.10 0.27 0.00 -0.01 0.03 0.00 -0.04 -0.09 -0.02 -0.03 0.02 0.00 -0.04 -0.11 0.00 -0.04 -0.10 0.07 0.08 -0.14 -0.03 0.00 0.22 0.00 -0.05 -0.15 0.00 0.01 0.02 -0.03 -0.05 0.10 0.04 0.08 0.05 0.04 -0.01 -0.13 -0.06 -0.09 -0.11 -0.08 -0.18 -0.03 -0.01 -0.04 -0.11 0.01 -0.05 -0.11 0.01 -0.06 -0.07 -0.02 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