Gaussian 09 GINC-KIMIK2069 CBGUSER 000020125 EM64L-G09RevD.01 27-Apr-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 126.0917 0 1 AuxInfo=1/0/N:10,9,7,6,5,4,3,8,2,1/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13619.inp" -scrdir="/scratch/" chk=000020125.chk nprocshared=4 mem=3GB #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 000020125 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 16 14 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 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 8 26 27 4 6 8 11 5 12 13 7 14 15 9 16 17 10 18 19 20 21 22 23 24 25 1.2305 1.3752 1.0146 1.0145 1.5409 1.5398 1.528 1.0986 1.5331 1.0968 1.0976 1.5291 1.0961 1.0968 1.5235 1.0961 1.0971 1.5205 1.0962 1.0963 1.0947 1.0948 1.0942 1.0945 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 26 4 4 4 6 6 8 3 3 3 5 5 12 4 4 4 7 7 14 3 3 3 9 9 16 5 5 5 10 10 18 1 1 2 6 6 6 20 20 21 7 7 7 23 23 24 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 9 9 9 9 9 9 10 10 10 10 10 10 26 27 27 6 8 11 8 11 11 5 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25 120.7582 122.8093 116.4325 110.3829 111.6541 108.0564 111.566 108.0369 106.954 112.6406 110.7071 108.8486 109.3628 108.543 106.5288 111.2363 110.1433 109.4507 109.2464 109.4758 107.1984 112.7689 111.0089 109.2076 108.9997 108.0303 106.5958 111.4952 109.8327 109.9086 109.2518 109.0247 107.2256 123.2244 121.5443 115.2312 110.9954 110.0645 111.5128 107.9758 108.4146 107.75 110.2567 110.9905 111.0074 108.0885 108.0815 108.3105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 6 6 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 1 3 1 3 5 12 13 5 12 13 5 12 13 9 16 17 9 16 17 9 16 17 1 2 1 2 1 2 7 14 15 7 14 15 7 14 15 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -0.0446 -179.9809 -179.9958 0.0679 172.5236 -64.6766 52.0941 -62.767 60.0328 176.8035 54.5832 177.383 -65.8463 -172.6233 64.7331 -52.5113 62.6169 -60.0267 -177.271 -54.671 -177.3146 65.4411 117.999 -62.0635 -117.9545 61.983 -0.014 179.9235 -176.5138 62.2057 -55.4104 59.9365 -61.344 -178.9601 -55.9088 -177.1893 65.1945 178.3343 -60.4176 57.3209 -59.8622 61.3859 179.1244 57.2456 178.4937 -63.7678 57.0008 176.4789 -63.994 -179.2379 -59.7598 59.7673 -63.786 55.6921 175.2193 179.9279 60.1872 -60.3294 58.3421 -61.3985 178.0848 -58.5444 -178.285 61.1984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 21997 LenC2= 4240 LenP2D= 14662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.91D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00325 0.00352 0.00356 0.00394 0.00448 0.00495 0.01968 0.02019 0.03260 0.03476 0.03534 0.03559 0.03589 0.03889 0.04654 0.04756 0.04802 0.04842 0.04899 0.05537 0.05542 0.05580 0.05630 0.05861 0.08240 0.08381 0.08439 0.08562 0.12207 0.12255 0.12369 0.12408 0.13776 0.15710 0.16000 0.16000 0.16000 0.16006 0.16095 0.16196 0.16921 0.18117 0.21738 0.21898 0.22266 0.22996 0.24112 0.24861 0.27924 0.28774 0.29188 0.29361 0.29694 0.30265 0.32562 0.33612 0.33956 0.33991 0.34030 0.34077 0.34088 0.34100 0.34114 0.34198 0.34256 0.34276 0.34283 0.34313 0.34421 0.34865 0.45222 0.45311 0.49746 0.79618 RFO step: Lambda=-3.67000481D-07. 1 2 0.00131259 0.00000091 0.00000074 0.00000046 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 D64 2.39481 2.62536 1.92671 1.92424 2.93978 2.94015 2.91025 2.09202 2.91883 2.10036 2.09679 2.92065 2.09506 2.09603 2.91580 2.09815 2.09504 2.91751 2.09690 2.09664 2.08888 2.08848 2.08817 2.08909 2.09039 2.09037 2.06765 2.13278 2.08275 1.94433 1.95594 1.89253 1.95289 1.89041 1.82157 1.99192 1.91937 1.88274 1.90959 1.90668 1.84782 1.97030 1.91407 1.90705 1.90802 1.90992 1.85064 1.98498 1.91595 1.88156 1.91451 1.91251 1.84918 1.96923 1.90629 1.90728 1.91160 1.91188 1.85399 2.11364 2.14744 2.02210 1.93510 1.93807 1.94354 1.88576 1.87439 1.88444 1.94721 1.93680 1.93623 1.88228 1.88209 1.87645 -0.00168 -3.13939 -3.13866 0.00680 3.08880 -1.04092 0.96657 -0.99126 1.16220 -3.11350 1.01009 -3.11964 -1.11214 -3.08243 1.04851 -0.95815 0.99596 -1.15629 3.12024 -1.00245 3.12849 1.12183 2.05202 -1.09353 -2.03271 1.10493 0.00765 -3.13791 -3.10329 1.04777 -0.97378 1.02115 -1.11098 -3.13253 -0.99432 -3.12645 1.13519 3.13883 -1.01396 1.00738 -1.00883 1.12156 -3.14028 1.01095 3.14134 -1.12050 1.00975 3.10639 -1.07617 -3.12040 -1.02376 1.07686 -1.09725 0.99939 3.10001 3.14097 1.04147 -1.04336 1.01357 -1.08592 3.11243 -1.01335 -3.11285 1.08551 -0.00019 0.00003 0.00005 0.00004 -0.00004 0.00007 0.00000 0.00002 0.00005 0.00004 0.00004 0.00007 0.00004 0.00004 0.00009 0.00005 -0.00001 0.00003 0.00004 0.00004 0.00005 0.00007 0.00002 0.00005 0.00005 0.00004 0.00007 0.00004 -0.00011 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00009 0.00002 0.00002 0.00001 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00008 0.00003 -0.00011 0.00005 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00026 0.00014 0.00007 0.00007 -0.00004 -0.00004 0.00051 0.00009 0.00029 0.00001 0.00003 0.00017 0.00004 0.00007 0.00033 0.00008 -0.00001 0.00016 0.00006 0.00007 0.00008 0.00012 0.00005 0.00011 0.00008 0.00008 0.00067 -0.00003 -0.00064 0.00032 -0.00023 -0.00008 0.00004 0.00003 -0.00011 -0.00042 0.00016 0.00014 -0.00017 0.00001 0.00033 -0.00004 -0.00007 0.00000 -0.00006 0.00001 0.00018 -0.00021 0.00028 0.00004 -0.00015 -0.00006 0.00013 -0.00011 0.00002 0.00003 -0.00008 -0.00001 0.00016 0.00028 0.00022 -0.00051 0.00008 0.00000 -0.00014 -0.00003 0.00009 -0.00001 -0.00007 0.00001 -0.00001 -0.00003 0.00002 0.00007 0.00052 -0.00056 0.00027 -0.00081 -0.00108 -0.00148 -0.00092 -0.00095 -0.00135 -0.00080 -0.00126 -0.00167 -0.00111 0.00037 0.00051 0.00019 0.00040 0.00054 0.00022 0.00049 0.00063 0.00031 -0.00129 -0.00019 -0.00101 0.00009 -0.00102 0.00009 0.00013 0.00029 0.00012 0.00035 0.00051 0.00034 0.00004 0.00019 0.00002 -0.00078 -0.00094 -0.00072 -0.00095 -0.00111 -0.00088 -0.00076 -0.00092 -0.00070 -0.00094 -0.00092 -0.00102 -0.00084 -0.00082 -0.00092 -0.00081 -0.00078 -0.00089 -0.00011 -0.00003 -0.00013 -0.00001 0.00007 -0.00002 -0.00015 -0.00007 -0.00017 -0.00006 -0.00007 0.00004 0.00002 -0.00005 0.00026 -0.00039 -0.00005 -0.00007 0.00007 0.00005 0.00008 0.00003 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00005 0.00008 0.00000 0.00003 0.00003 0.00003 -0.00009 0.00030 -0.00021 -0.00056 0.00022 0.00023 -0.00038 0.00029 0.00030 -0.00009 -0.00012 0.00002 -0.00002 0.00015 0.00008 -0.00016 0.00014 0.00002 -0.00011 0.00004 0.00010 -0.00009 -0.00005 0.00006 -0.00001 -0.00005 0.00016 0.00001 0.00003 0.00002 -0.00006 -0.00005 0.00006 0.00010 -0.00009 -0.00002 0.00025 -0.00006 0.00017 -0.00014 -0.00004 -0.00020 -0.00011 0.00014 0.00009 -0.00007 -0.00010 0.00005 -0.00009 0.00022 0.00044 0.00074 0.00037 0.00019 0.00023 -0.00041 -0.00060 -0.00056 0.00021 0.00003 0.00007 0.00047 0.00059 0.00039 0.00093 0.00104 0.00085 0.00060 0.00071 0.00052 0.00264 0.00233 0.00176 0.00144 0.00209 0.00178 0.00011 0.00027 0.00006 0.00035 0.00050 0.00030 0.00018 0.00034 0.00014 0.00059 0.00054 0.00063 0.00058 0.00052 0.00062 0.00065 0.00060 0.00069 0.00086 0.00080 0.00063 0.00072 0.00067 0.00049 0.00087 0.00082 0.00064 0.00008 0.00015 -0.00006 0.00008 0.00015 -0.00006 0.00007 0.00014 -0.00007 -0.00033 0.00007 0.00011 0.00009 -0.00009 0.00022 0.00012 0.00003 0.00022 0.00008 0.00008 0.00024 0.00007 0.00009 0.00032 0.00011 -0.00002 0.00014 0.00007 0.00009 0.00013 0.00020 0.00006 0.00013 0.00011 0.00011 0.00058 0.00027 -0.00085 -0.00024 -0.00001 0.00015 -0.00034 0.00033 0.00019 -0.00050 0.00004 0.00016 -0.00019 0.00016 0.00041 -0.00020 0.00006 0.00001 -0.00017 0.00005 0.00028 -0.00030 0.00023 0.00011 -0.00016 -0.00011 0.00028 -0.00010 0.00005 0.00005 -0.00014 -0.00006 0.00022 0.00039 0.00013 -0.00052 0.00033 -0.00006 0.00003 -0.00017 0.00006 -0.00021 -0.00018 0.00015 0.00009 -0.00010 -0.00008 0.00012 0.00043 -0.00034 0.00071 -0.00007 -0.00071 -0.00129 -0.00070 -0.00137 -0.00195 -0.00136 -0.00106 -0.00164 -0.00105 0.00085 0.00110 0.00059 0.00132 0.00158 0.00107 0.00109 0.00134 0.00083 0.00135 0.00214 0.00074 0.00154 0.00107 0.00186 0.00024 0.00055 0.00018 0.00070 0.00101 0.00063 0.00022 0.00053 0.00016 -0.00019 -0.00040 -0.00008 -0.00037 -0.00058 -0.00026 -0.00011 -0.00032 0.00000 -0.00008 -0.00011 -0.00039 -0.00012 -0.00015 -0.00043 0.00007 0.00003 -0.00025 -0.00003 0.00011 -0.00019 0.00007 0.00022 -0.00008 -0.00008 0.00006 -0.00024 2.39448 2.62543 1.92682 1.92433 2.93969 2.94037 2.91037 2.09206 2.91906 2.10044 2.09687 2.92089 2.09513 2.09612 2.91612 2.09826 2.09502 2.91765 2.09698 2.09673 2.08901 2.08868 2.08823 2.08922 2.09050 2.09048 2.06823 2.13304 2.08190 1.94408 1.95593 1.89268 1.95254 1.89074 1.82176 1.99142 1.91941 1.88290 1.90940 1.90684 1.84823 1.97010 1.91413 1.90706 1.90785 1.90997 1.85091 1.98467 1.91618 1.88166 1.91435 1.91240 1.84946 1.96913 1.90634 1.90733 1.91147 1.91182 1.85421 2.11403 2.14757 2.02158 1.93543 1.93801 1.94358 1.88560 1.87445 1.88423 1.94703 1.93695 1.93632 1.88218 1.88201 1.87657 -0.00124 -3.13973 -3.13796 0.00674 3.08810 -1.04221 0.96588 -0.99263 1.16025 -3.11485 1.00903 -3.12127 -1.11319 -3.08158 1.04961 -0.95756 0.99728 -1.15471 3.12131 -1.00136 3.12983 1.12266 2.05337 -1.09139 -2.03196 1.10646 0.00872 -3.13604 -3.10305 1.04832 -0.97360 1.02185 -1.10997 -3.13189 -0.99410 -3.12591 1.13535 3.13864 -1.01437 1.00730 -1.00921 1.12097 -3.14055 1.01084 3.14101 -1.12050 1.00967 3.10628 -1.07657 -3.12052 -1.02392 1.07643 -1.09718 0.99942 3.09976 3.14094 1.04159 -1.04355 1.01365 -1.08570 3.11235 -1.01344 -3.11279 1.08527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000035 0.005322 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.207869e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 8 26 27 4 6 8 11 5 12 13 7 14 15 9 16 17 10 18 19 20 21 22 23 24 25 1.2673 1.3893 1.0196 1.0183 1.5557 1.5559 1.54 1.1071 1.5446 1.1115 1.1096 1.5455 1.1087 1.1092 1.543 1.1103 1.1086 1.5439 1.1096 1.1095 1.1054 1.1052 1.105 1.1055 1.1062 1.1062 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 8 8 26 4 4 4 6 6 8 3 3 3 5 5 12 4 4 4 7 7 14 3 3 3 9 9 16 5 5 5 10 10 18 1 1 2 6 6 6 20 20 21 7 7 7 23 23 24 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 9 9 9 9 9 9 10 10 10 10 10 10 26 27 27 6 8 11 8 11 11 5 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25 118.4676 122.199 119.3328 111.4016 112.0673 108.4341 111.8923 108.3125 104.3682 114.1287 109.9719 107.8731 109.4115 109.2445 105.8726 112.8898 109.6681 109.2657 109.3218 109.4306 106.0338 113.7307 109.7757 107.8053 109.6933 109.5786 105.9502 112.8286 109.2223 109.2791 109.5269 109.5426 106.2256 121.1029 123.039 115.8577 110.8729 111.0435 111.3567 108.0461 107.3947 107.9704 111.567 110.9706 110.9376 107.8466 107.8356 107.5127 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 26 27 27 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 6 6 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 126.0917 AuxInfo=1/0/N:10,9,7,6,5,4,3,8,2,1/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293392 0.000000 2.411689 2.453073 0.000000 3.474235 3.021061 1.540878 0.000000 3.607903 3.676929 2.558045 1.533134 0.000000 3.471787 3.017963 1.539765 2.529406 3.905140 0.000000 5.092198 4.838612 3.909392 2.527231 1.529089 5.048756 0.000000 1.230484 1.375211 1.528025 2.539054 3.072855 2.536806 4.491051 0.000000 3.603240 3.666348 2.551055 3.897749 5.094262 1.523549 6.385045 3.065675 0.000000 5.774472 5.859227 5.076942 3.881085 2.520651 6.372463 1.520451 5.441492 7.600956 0.000000 2.492115 3.345681 1.098589 2.151877 2.736567 2.150650 4.143008 2.126210 2.732442 5.127492 0.000000 3.899762 2.742598 2.184581 1.096787 2.160660 2.818723 2.762253 2.797614 4.264656 4.180627 3.071430 0.000000 4.379300 3.998559 2.161467 1.097637 2.150730 2.689536 2.717721 3.477104 4.088794 4.128421 2.506348 1.758620 0.000000 3.119850 3.217612 2.825844 2.170098 1.096096 4.270888 2.155106 2.748948 5.332009 2.755462 3.103604 2.506099 3.063851 0.000000 3.643991 4.306862 2.762231 2.161829 1.096844 4.147042 2.158598 3.390373 5.139632 2.738540 2.484077 3.065470 2.510088 1.765066 0.000000 3.900464 2.743452 2.186915 2.823062 4.278016 1.096141 5.273538 2.799211 2.147120 6.667926 3.072433 2.670670 3.076467 4.537117 4.757299 0.000000 4.378645 3.999728 2.164737 2.697965 4.104246 1.097121 5.047556 3.478113 2.135325 6.420627 2.507275 3.082272 2.392687 4.712122 4.261117 1.758456 0.000000 5.405731 4.687541 4.223780 2.772030 2.162705 5.221847 1.096246 4.659235 6.637701 2.147713 4.703287 2.554082 3.061411 2.496056 3.066392 5.216605 5.284530 0.000000 5.729053 5.486012 4.172037 2.748514 2.163689 5.103695 1.096271 5.061739 6.471364 2.144824 4.315844 3.082654 2.479755 3.064433 2.516694 5.388330 4.864578 1.765033 0.000000 3.674197 4.325198 2.790762 4.173766 5.176821 2.171355 6.515559 3.417839 1.094723 7.617375 2.518451 4.775598 4.276353 5.476187 4.987374 3.066269 2.505516 6.937333 6.549241 0.000000 4.663950 4.468674 3.494746 4.679791 5.995983 2.159705 7.187077 4.068920 1.094813 8.479793 3.724006 4.933108 4.715153 6.299306 6.081645 2.479472 2.438945 7.377910 7.176441 1.771099 0.000000 3.154553 3.233381 2.852831 4.294455 5.367972 2.177423 6.739183 2.779004 1.094212 7.881563 3.134708 4.549985 4.723557 5.383212 5.474977 2.500801 3.060837 6.926835 6.988788 1.775528 1.768148 0.000000 6.827469 6.734835 5.998695 4.680539 3.471375 7.198829 2.159187 6.423982 8.500717 1.094517 6.099242 4.850225 4.790970 3.755307 3.745053 7.424326 7.160401 2.474151 2.471996 8.552277 9.326281 8.825940 0.000000 5.520254 5.624557 5.255944 4.210642 2.781722 6.642673 2.168523 5.306076 7.802350 1.094671 5.367507 4.407279 4.701513 2.565000 3.093377 6.878254 6.862158 2.504825 3.064105 7.861404 8.737266 7.933263 1.772083 0.000000 5.839819 6.308527 5.213624 4.194094 2.783074 6.548296 2.168685 5.664708 7.659491 1.094606 5.029547 4.733463 4.341634 3.124962 2.547962 7.008356 6.540706 3.066219 2.500341 7.518552 8.565420 7.986928 1.771953 1.774642 0.000000 2.573134 1.014624 3.400079 3.960786 4.410331 3.957528 5.525586 2.085150 4.400277 6.395619 4.193922 3.634024 4.975504 3.752961 5.032231 3.634299 4.975870 5.311961 6.277976 5.049206 5.172567 3.766482 7.266101 6.002251 6.876201 0.000000 3.208916 1.014464 2.630122 2.873784 3.786791 2.871395 4.735635 2.105279 3.775484 5.917214 3.682176 2.283973 3.728193 3.512691 4.564335 2.285703 3.730901 4.422043 5.282975 4.578648 4.410286 3.521232 6.686513 5.787856 6.471951 1.724810 0.000000 2.0869250 0.6190233 0.5477046 -9.89164 -9.88242 -9.88012 -9.87510 -9.87207 -0.95522 -0.82784 -0.74446 -0.71191 -0.66698 -0.61666 -0.56258 -0.54746 -0.52023 -0.51428 -0.49045 -0.42786 -0.41153 -0.40394 -0.38972 -0.37726 -0.36921 -0.34612 -0.34049 -0.33289 -0.32548 -0.31224 -0.30386 -0.29717 -0.29214 -0.28584 -0.27756 -0.26083 -0.22713 -0.19144 -0.00865 0.04706 0.09002 0.09612 0.10360 0.10986 0.11636 0.12304 0.14214 0.14653 0.15187 0.16083 0.16938 0.17426 0.17942 0.18282 0.18730 0.19455 0.19972 0.20512 0.20788 0.21969 0.22366 0.23755 0.24952 0.25915 0.27311 0.27851 0.28517 0.29311 0.29904 0.32038 0.32615 0.34409 0.35400 0.35943 0.38015 0.39366 0.39853 0.40689 0.44080 0.45084 0.47452 0.48591 0.50451 0.50657 0.52391 0.53356 0.54186 0.55181 0.56939 0.59546 0.68681 0.72204 0.73995 0.82140 0.82955 0.84033 0.86980 0.89691 0.93984 0.95304 0.96353 0.99571 1.01196 1.01806 1.03527 1.07317 1.08742 1.09686 1.09809 1.11533 1.13964 1.16137 1.17632 1.19780 1.21586 1.21789 1.26764 1.29009 1.34852 1.42467 1.50353 1.73033 22.43788 22.54270 22.57742 22.61296 22.65177 22.66888 22.69156 22.69931 31.45139 41.58082 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 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 -18.72346 -14.01503 -9.99236 -9.89984 -9.89448 -9.89164 -9.88242 -9.88012 -9.87510 -9.87207 -0.95522 -0.82784 -0.74446 -0.71191 -0.66698 -0.61666 -0.56258 -0.54746 -0.52023 -0.51428 -0.49045 -0.42786 -0.41153 -0.40394 -0.38972 -0.37726 -0.36921 -0.34612 -0.34049 -0.33289 -0.32548 -0.31224 -0.30386 -0.29717 -0.29214 -0.28584 -0.27756 -0.26083 -0.22713 -0.19144 -0.00865 0.04706 0.09002 0.09612 0.10360 0.10986 0.11636 0.12304 0.14214 0.14653 0.15187 0.16083 0.16938 0.17426 0.17942 0.18282 0.18730 0.19455 0.19972 0.20512 0.20788 0.21969 0.22366 0.23755 0.24952 0.25915 0.27311 0.27851 0.28517 0.29311 0.29904 0.32038 0.32615 0.34409 0.35400 0.35943 0.38015 0.39366 0.39853 0.40689 0.44080 0.45084 0.47452 0.48591 0.50451 0.50657 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7.973503 3.196508 4.541617 4.789520 5.376534 5.567077 2.551878 3.109066 6.948127 7.099558 1.781361 1.787744 0.000000 6.918059 6.744293 6.113079 4.773660 3.537942 7.341870 2.204647 6.481971 8.680275 1.105498 6.260170 4.936872 4.920600 3.817046 3.820054 7.475556 7.340159 2.530065 2.530158 8.802126 9.527862 8.933586 0.000000 5.588890 5.561566 5.344654 4.277733 2.838784 6.740532 2.197645 5.328038 7.927492 1.106188 5.515313 4.470459 4.800952 2.612198 3.162199 6.887511 6.994445 2.548105 3.107981 8.058509 8.873639 7.985002 1.787550 0.000000 5.879803 6.279130 5.325476 4.276100 2.839117 6.704560 2.197220 5.686567 7.865493 1.106178 5.193733 4.811789 4.460187 3.160220 2.615471 7.081358 6.733326 3.107658 2.547617 7.794633 8.800537 8.117728 1.787417 1.784296 0.000000 2.536955 1.019572 3.419804 4.012707 4.370940 4.012547 5.525820 2.078457 4.371000 6.338241 4.176162 3.764791 5.055518 3.647482 4.955139 3.756732 5.052346 5.352052 6.319516 4.989685 5.167901 3.679842 7.245357 5.897769 6.792279 0.000000 3.237273 1.018263 2.655798 2.921768 3.750265 2.934573 4.736033 2.115323 3.772790 5.881462 3.700886 2.363963 3.827889 3.402889 4.533899 2.373994 3.831966 4.416311 5.340029 4.579920 4.430415 3.458696 6.682793 5.698500 6.444440 1.758855 0.000000 2.0750620 0.6024774 0.5312380 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= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 4465 NPrTT= 21997 LenC2= 4231 LenP2D= 14594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.25D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.107617919873 -444.114193838581 -0.006575918708 -444.334812058141 -0.220618219560 -444.145281498512 0.189530559629 -444.415394859527 -0.270113361015 -444.446205117954 -0.030810258427 -444.446962462570 -0.000757344616 -444.447067869170 -0.000105406600 -444.447080786640 -0.000012917470 -444.447044018448 0.000036768192 -444.447044084588 -0.000000066140 -444.447044101665 -0.000000017077 -444.447044128871 -0.000000027206 -444.447044136146 -0.000000007275 -444.447044136306 -0.000000000160 -444.447044136307 -0.000000000001 -444.447044136308 -0.000000000001 -444.447044136 17 4.426749142050e+02 -2.150401059540e+03 7.054730427168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 402653184 MDV= 361668570 LenX= 361668570 LenY= 361650173 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50884404e-01 -8.34146840e-01 -1.32983782e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 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 0.006795666 0.038414190 0.034040902 0.001567760 0.004037364 -0.015211103 -0.001518586 -0.009634892 -0.009914620 -0.001163857 0.004962014 0.007154511 0.000722953 -0.006490474 -0.007248713 0.002343186 -0.000376331 0.004417432 0.000557052 0.003377689 0.003615448 -0.006256678 -0.032706419 -0.016040351 0.005094460 -0.001076542 -0.001353673 -0.006390503 -0.000411175 -0.001463113 0.000571488 0.002926159 0.004867440 0.000275401 0.000358100 -0.008414478 0.000103380 -0.007273250 0.000890865 0.001126860 0.007567428 -0.000104192 0.000355516 0.000179246 0.007410365 -0.000881352 0.000328994 -0.008547262 -0.004762557 -0.006206756 0.000095084 0.000887631 -0.000270873 -0.008205367 0.000576363 -0.008316822 0.000065684 -0.000039879 0.000365348 0.006744046 0.006301438 -0.004086090 -0.001177117 0.002513774 0.006610696 0.000264246 -0.008103086 -0.000616331 -0.001214282 -0.000229767 0.007273203 -0.000283300 -0.000612831 -0.000032455 0.007228668 0.001092970 0.005545810 0.002889539 -0.000926801 -0.004447830 -0.000506661 0.038414190 0.008400733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -444.453144760120 -444.453192053418 -0.000047293298 -444.453192155924 -0.000000102506 -444.453185557875 0.000006598048 -444.453184891570 0.000000666305 -444.453185723813 -0.000000832243 -444.453185723689 0.000000000125 -444.453185729834 -0.000000006146 -444.453185729893 -0.000000000058 -444.453185729911 -0.000000000019 -444.453185729918 -0.000000000006 -444.453185730 11 4.420869753534e+02 -2.136212343591e+03 6.987478513638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214735. IVT= 74080 IEndB= 74080 NGot= 402653184 MDV= 361668570 LenX= 361668570 LenY= 361650173 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.724642 -14.017562 -9.995551 -9.907734 -9.902008 -9.899219 -9.889514 -9.886509 -9.881344 -9.878650 -0.936370 -0.821445 -0.739327 -0.705752 -0.662609 -0.614992 -0.561527 -0.548671 -0.515131 -0.513206 -0.490161 -0.423085 -0.406362 -0.399410 -0.389347 -0.373043 -0.367517 -0.343693 -0.335655 -0.330856 -0.325648 -0.312469 -0.303287 -0.297629 -0.290610 -0.284053 -0.275806 -0.267417 -0.224406 -0.191338 -0.018465 0.043445 0.088110 0.094052 0.101729 0.108320 0.112049 0.118428 0.136157 0.143953 0.152437 0.155129 0.164231 0.167277 0.170295 0.177434 0.181481 0.189349 0.190558 0.196087 0.199411 0.214386 0.218057 0.229303 0.242632 0.250704 0.270520 0.277586 0.278653 0.292863 0.296995 0.313975 0.322932 0.344100 0.346604 0.350775 0.373416 0.387394 0.389600 0.394319 0.426338 0.445537 0.476571 0.479266 0.490114 0.492407 0.508606 0.521111 0.535938 0.547925 0.555941 0.574175 0.691979 0.719021 0.741722 0.816305 0.825444 0.833626 0.861750 0.888526 0.929157 0.949938 0.963622 0.994581 1.002978 1.010246 1.028508 1.064422 1.076103 1.086188 1.093497 1.105239 1.118979 1.142767 1.163330 1.180518 1.195249 1.201829 1.248125 1.275731 1.339648 1.416865 1.513254 1.723737 22.427653 22.536486 22.571925 22.607411 22.640850 22.655245 22.676732 22.687837 31.448032 41.575795 29.117535 22.046127 15.958142 15.957174 15.958511 15.957850 15.958887 15.957879 15.957297 15.957676 2.481694 2.130513 1.370763 1.347707 1.376217 1.468662 1.535592 1.409089 1.423474 1.271690 1.286872 1.003154 1.002092 1.078336 1.321892 1.072967 1.138409 1.677780 1.406350 1.249244 1.288875 1.290980 1.322230 1.103461 1.133909 1.175029 1.039738 1.474150 1.995547 2.339990 2.165179 1.252700 0.999398 1.109575 1.110404 1.075614 1.088219 1.186852 1.106445 1.016264 0.967582 1.243002 1.139220 1.238912 1.448047 1.007735 1.010371 1.160180 1.174484 1.307685 1.179713 1.439888 1.235776 1.451896 1.255545 1.472403 1.323541 1.319404 1.382974 1.259822 1.237122 1.708575 1.618981 1.652218 1.467495 1.393527 1.918317 2.360333 1.991634 1.846553 2.468704 2.074360 2.011902 2.188628 2.300060 2.428289 2.361365 2.259271 2.034524 2.502410 1.961297 2.040927 1.945766 2.155668 2.233813 2.858414 2.706898 2.696029 3.064586 3.098256 3.140453 3.104882 3.050461 3.031633 2.702123 2.962892 2.745236 2.930360 2.574442 2.583802 2.733802 2.636847 2.684122 2.646297 2.632625 2.663353 2.657436 2.615622 2.687406 2.674558 2.806359 3.208940 2.856087 5.177944 57.410753 57.408383 57.411310 57.409202 57.395264 57.383798 57.378682 57.372279 80.074948 105.843464 4.420869753534D+02 PT629.700S 2017-04-27T01:47:08.000+02:00 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 O N 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 -0.230207 -0.603789 -0.143339 -0.432524 -0.353227 -0.407403 -0.366084 0.152848 -0.700412 -0.704015 0.234592 0.187908 0.204985 0.216588 0.198714 0.188289 0.211895 0.198069 0.197510 0.219827 0.212901 0.234256 0.216259 0.214760 0.214362 0.328464 0.308774 0.00000 -9.89922 -9.88951 -9.88651 -9.88134 -9.87865 -0.93637 -0.82144 -0.73933 -0.70575 -0.66261 -0.61499 -0.56153 -0.54867 -0.51513 -0.51321 -0.49016 -0.42308 -0.40636 -0.39941 -0.38935 -0.37304 -0.36752 -0.34369 -0.33566 -0.33086 -0.32565 -0.31247 -0.30329 -0.29763 -0.29061 -0.28405 -0.27581 -0.26742 -0.22441 -0.19134 -0.01846 0.04344 0.08811 0.09405 0.10173 0.10832 0.11205 0.11843 0.13616 0.14395 0.15244 0.15513 0.16423 0.16728 0.17030 0.17743 0.18148 0.18935 0.19056 0.19609 0.19941 0.21439 0.21806 0.22930 0.24263 0.25070 0.27052 0.27759 0.27865 0.29286 0.29700 0.31397 0.32293 0.34410 0.34660 0.35078 0.37342 0.38739 0.38960 0.39432 0.42634 0.44554 0.47657 0.47927 0.49011 0.49241 0.50861 0.52111 0.53594 0.54792 0.55594 0.57417 0.69198 0.71902 0.74172 0.81630 0.82544 0.83363 0.86175 0.88853 0.92916 0.94994 0.96362 0.99458 1.00298 1.01025 1.02851 1.06442 1.07610 1.08619 1.09350 1.10524 1.11898 1.14277 1.16333 1.18052 1.19525 1.20183 1.24813 1.27573 1.33965 1.41687 1.51325 1.72374 22.42765 22.53649 22.57193 22.60741 22.64085 22.65525 22.67673 22.68784 31.44803 41.57580 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 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 -18.72464 -14.01756 -9.99555 -9.90773 -9.90201 -9.89922 -9.88951 -9.88651 -9.88134 -9.87865 -0.93637 -0.82144 -0.73933 -0.70575 -0.66261 -0.61499 -0.56153 -0.54867 -0.51513 -0.51321 -0.49016 -0.42308 -0.40636 -0.39941 -0.38935 -0.37304 -0.36752 -0.34369 -0.33566 -0.33086 -0.32565 -0.31247 -0.30329 -0.29763 -0.29061 -0.28405 -0.27581 -0.26742 -0.22441 -0.19134 -0.01846 0.04344 0.08811 0.09405 0.10173 0.10832 0.11205 0.11843 0.13616 0.14395 0.15244 0.15513 0.16423 0.16728 0.17030 0.17743 0.18148 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13252 0.85919 0.97318 0.85339 1.03018 1.19138 1.15580 0.38175 0.34588 0.33562 1.15915 0.83129 0.82646 0.71793 1.17576 0.99555 0.96667 0.54157 0.22554 0.16411 1.17432 0.81406 0.72514 0.58935 0.86253 0.84177 0.92344 0.01362 0.01385 0.18173 1.17432 0.81418 0.72309 0.64004 0.85523 0.89960 0.89296 0.05077 0.19257 0.16711 1.17429 0.81423 0.72363 0.62106 0.85493 0.89913 0.90340 0.02848 0.15636 0.16541 1.17432 0.81423 0.72384 0.62516 0.85860 0.89197 0.89574 0.05664 0.18127 0.16175 1.17431 0.81428 0.72400 0.60957 0.85523 0.89433 0.89988 0.05177 0.15724 0.17328 1.17462 0.81401 0.79218 0.28185 0.71784 0.90875 0.82472 0.17169 0.11918 0.03901 1.17424 0.81435 0.72353 0.69414 0.87123 0.92324 0.91218 0.14939 0.21912 0.21154 1.17426 0.81436 0.72483 0.68572 0.88784 0.90175 0.91039 0.17619 0.20257 0.21970 0.51160 0.25889 0.51406 0.31046 0.51298 0.28629 0.51348 0.27686 0.51258 0.29180 0.51478 0.30555 0.51358 0.27868 0.51431 0.29476 0.51411 0.29281 0.50999 0.27066 0.51113 0.27818 0.51067 0.25607 0.51145 0.27418 0.51074 0.27663 0.51079 0.27625 0.48872 0.18011 0.49373 0.19780 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 O N 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 -0.258888 -0.604020 -0.139806 -0.409872 -0.340914 -0.383533 -0.353880 0.156155 -0.692956 -0.697611 0.229511 0.175475 0.200733 0.209655 0.195619 0.179677 0.207742 0.190925 0.193080 0.219345 0.210682 0.233263 0.214369 0.212633 0.212964 0.331176 0.308475 0.00000 -1.82397304e-01 -8.37546996e-01 -1.34164639e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4636 -2.1288 -3.4101 4.0467 -64.8409 -65.7894 -61.6441 -2.2544 -4.8307 -7.7528 -0.7494 -1.6979 2.4474 -2.2544 -4.8307 -7.7528 12.2423 11.5490 -10.8930 3.1484 -0.4958 -5.1215 5.8993 4.1819 -14.7091 -9.5128 -2312.8140 -521.9536 -222.1234 32.7691 -1.9884 33.1221 -42.4519 -19.1392 -20.3449 -471.3693 -423.4448 -131.2682 -14.2159 -24.0558 11.9095 0 -444.4531857 2.764E-9 6.777E-5 -0.5571908,-1.2623582,1.819549,-1.6761134,-3.5914912,-5.7639963 C01 [X(C8H17N1O1)] -0.1823973 -0.837547 -1.3416464 @ -0.000067368 -0.000129641 -0.000139750 -0.000056475 -0.000116407 0.000132646 -0.000155458 0.000082690 0.000100743 0.000064163 -0.000139722 -0.000061948 0.000064892 0.000096271 0.000087887 -0.000059869 -0.000085524 -0.000133365 -0.000016149 -0.000059638 -0.000056447 0.000189022 0.000164918 0.000187804 -0.000055325 0.000061087 0.000057209 0.000059036 0.000022072 0.000016313 -0.000018499 0.000020166 0.000019689 0.000001966 0.000043303 -0.000039904 0.000002978 -0.000034314 0.000026879 -0.000011816 0.000030967 -0.000036342 0.000000012 -0.000010263 0.000040299 0.000024649 0.000015688 -0.000048143 0.000006641 0.000009585 0.000029516 -0.000009819 0.000018493 -0.000032825 -0.000012522 -0.000036069 0.000030466 0.000035862 -0.000003146 0.000056897 0.000056960 -0.000040014 -0.000019472 0.000020987 0.000015707 -0.000015272 -0.000036017 -0.000023714 -0.000023943 -0.000011476 0.000044433 -0.000021829 -0.000013924 -0.000005806 0.000043278 0.000007176 0.000028651 -0.000111572 -0.000009630 0.000030229 -0.000088813 126.0917 AuxInfo=1/0/N:10,9,7,6,5,4,3,8,2,1/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000020125 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,9,7,6,5,4,3,8,2,1/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27690.inp" -scrdir="/scratch/" chk=000020125-Freq.chk nprocshared=4 mem=3GB #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 000020125 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 16 14 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 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000068 0.088520 0.014091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.626695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 550.9243385921 134 308 134 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,9,7,6,5,4,3,8,2,1/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314104 0.000000 2.470999 2.483562 0.000000 3.542821 3.072578 1.555662 0.000000 3.661615 3.654171 2.601982 1.544579 0.000000 3.532988 3.075246 1.555859 2.570446 3.968952 0.000000 5.166178 4.851331 3.977518 2.575165 1.545539 5.143206 0.000000 1.267280 1.389280 1.540037 2.567482 3.077227 2.565001 4.526410 0.000000 3.634605 3.658546 2.594935 3.963553 5.192856 1.542973 6.512045 3.067653 0.000000 5.844719 5.837647 5.175279 3.954218 2.573671 6.496775 1.543882 5.475878 7.763136 0.000000 2.505720 3.354721 1.107052 2.175963 2.820024 2.174540 4.245455 2.107944 2.806337 5.276924 0.000000 4.024060 2.847149 2.199226 1.111465 2.182246 2.815161 2.809390 2.874550 4.275500 4.248113 3.100131 0.000000 4.431998 4.078985 2.170431 1.109574 2.178676 2.747072 2.793930 3.505692 4.180421 4.234930 2.506362 1.772313 0.000000 3.164672 3.131615 2.854121 2.183471 1.108659 4.301314 2.179840 2.728592 5.379709 2.799952 3.176814 2.539359 3.096516 0.000000 3.647464 4.268906 2.815170 2.178653 1.109173 4.242336 2.181629 3.368325 5.285350 2.802814 2.579496 3.096533 2.539575 1.771633 0.000000 4.008012 2.842564 2.195993 2.815229 4.276216 1.110294 5.288420 2.865266 2.183606 6.704196 3.096390 2.603170 3.090883 4.508422 4.795005 0.000000 4.425102 4.077410 2.169029 2.741858 4.182039 1.108646 5.166878 3.502650 2.180898 6.578247 2.507081 3.080616 2.451714 4.762175 4.370118 1.771544 0.000000 5.509568 4.714634 4.270710 2.802692 2.179275 5.270219 1.109633 4.709346 6.707768 2.181763 4.785097 2.578697 3.113285 2.535383 3.095415 5.179524 5.353625 0.000000 5.802857 5.538985 4.246969 2.800563 2.179905 5.224614 1.109491 5.109452 6.634913 2.181859 4.412725 3.131126 2.560460 3.094364 2.537635 5.433617 5.009866 1.774898 0.000000 3.667178 4.306827 2.845824 4.268007 5.324792 2.195001 6.698378 3.401988 1.105386 7.848632 2.606435 4.821085 4.389910 5.573185 5.183747 3.107893 2.549941 7.064576 6.763743 0.000000 4.707571 4.481644 3.551497 4.763043 6.109852 2.197001 7.333628 4.089536 1.105176 8.661842 3.810061 4.947619 4.835199 6.355574 6.250790 2.527733 2.516316 7.456072 7.369570 1.788904 0.000000 3.170601 3.172107 2.882511 4.330127 5.417377 2.200829 6.809568 2.758166 1.105011 7.973502 3.196507 4.541617 4.789520 5.376533 5.567078 2.551878 3.109066 6.948126 7.099557 1.781361 1.787744 0.000000 6.918059 6.744293 6.113078 4.773660 3.537941 7.341869 2.204647 6.481970 8.680275 1.105498 6.260169 4.936872 4.920599 3.817045 3.820053 7.475556 7.340159 2.530064 2.530158 8.802125 9.527862 8.933585 0.000000 5.588890 5.561566 5.344653 4.277733 2.838784 6.740532 2.197645 5.328037 7.927491 1.106189 5.515313 4.470460 4.800952 2.612198 3.162198 6.887511 6.994445 2.548105 3.107981 8.058509 8.873639 7.985001 1.787550 0.000000 5.879803 6.279131 5.325477 4.276101 2.839117 6.704561 2.197220 5.686567 7.865493 1.106178 5.193734 4.811790 4.460187 3.160220 2.615471 7.081359 6.733327 3.107658 2.547618 7.794633 8.800538 8.117728 1.787416 1.784295 0.000000 2.536955 1.019572 3.419804 4.012707 4.370940 4.012547 5.525820 2.078457 4.371000 6.338241 4.176162 3.764791 5.055518 3.647482 4.955140 3.756732 5.052347 5.352052 6.319516 4.989685 5.167902 3.679843 7.245357 5.897769 6.792279 0.000000 3.237273 1.018264 2.655798 2.921768 3.750265 2.934573 4.736032 2.115323 3.772790 5.881462 3.700887 2.363963 3.827890 3.402889 4.533899 2.373995 3.831967 4.416311 5.340029 4.579920 4.430416 3.458697 6.682792 5.698500 6.444440 1.758855 0.000000 C8H17NO 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 0 126.0917 AuxInfo=1/0/N:10,9,7,6,5,4,3,8,2,1/CRV:8.3,10.1/rA:27O1NCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0750619 0.6024774 0.5312380 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= 4465 NPrTT= 21997 LenC2= 4231 LenP2D= 14594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.25D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 133 133 133 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -444.129520922075 -444.097284243055 0.032236679020 -444.322673184253 -0.225388941197 -444.125137404117 0.197535780136 -444.429805965142 -0.304668561025 -444.452012391155 -0.022206426013 -444.453021057580 -0.001008666424 -444.453152320584 -0.000131263005 -444.453170236306 -0.000017915722 -444.453170562103 -0.000000325797 -444.453185925331 -0.000015363228 -444.453185991674 -0.000000066343 -444.453185968010 0.000000023664 -444.453186001530 -0.000000033520 -444.453186003784 -0.000000002254 -444.453186003790 -0.000000000006 -444.453186003790 0.000000000000 -444.453186004 17 4.420869588087e+02 -2.136212322585e+03 6.987478391809e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214963. IVT= 74308 IEndB= 74308 NGot= 402653184 MDV= 361668342 LenX= 361668342 LenY= 361649945 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42148516. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.48D-15 1.19D-09 XBig12= 1.10D+02 5.99D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.48D-15 1.19D-09 XBig12= 1.25D+01 8.46D-01. 81 vectors produced by pass 2 Test12= 4.48D-15 1.19D-09 XBig12= 2.70D-02 2.47D-02. 81 vectors produced by pass 3 Test12= 4.48D-15 1.19D-09 XBig12= 7.20D-06 2.35D-04. 34 vectors produced by pass 4 Test12= 4.48D-15 1.19D-09 XBig12= 2.08D-10 1.53D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.19D-09 XBig12= 4.70D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 361 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.058 0.731 91.794 0.420 -1.892 89.103 131.280 -3.622 150.825 1.509 -11.550 171.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT843.700S 2017-04-27T01:50:57.000+02:00 -18.72464 -14.01756 -9.99555 -9.90773 -9.90201 -9.89922 -9.88951 -9.88651 -9.88134 -9.87865 -0.93637 -0.82145 -0.73933 -0.70575 -0.66261 -0.61499 -0.56153 -0.54867 -0.51513 -0.51321 -0.49016 -0.42308 -0.40636 -0.39941 -0.38935 -0.37304 -0.36752 -0.34369 -0.33566 -0.33086 -0.32565 -0.31247 -0.30329 -0.29763 -0.29061 -0.28405 -0.27580 -0.26742 -0.22441 -0.19134 -0.01847 0.04344 0.08811 0.09405 0.10173 0.10832 0.11205 0.11843 0.13616 0.14395 0.15243 0.15513 0.16423 0.16728 0.17029 0.17743 0.18148 0.18935 0.19056 0.19609 0.19941 0.21439 0.21806 0.22930 0.24263 0.25070 0.27052 0.27758 0.27865 0.29286 0.29699 0.31397 0.32293 0.34410 0.34660 0.35077 0.37342 0.38739 0.38960 0.39432 0.42634 0.44553 0.47657 0.47927 0.49011 0.49241 0.50861 0.52111 0.53594 0.54792 0.55594 0.57418 0.69199 0.71901 0.74172 0.81630 0.82544 0.83362 0.86175 0.88853 0.92916 0.94994 0.96362 0.99458 1.00298 1.01025 1.02851 1.06442 1.07610 1.08619 1.09350 1.10524 1.11898 1.14277 1.16333 1.18052 1.19525 1.20183 1.24813 1.27573 1.33965 1.41685 1.51326 1.72373 22.42765 22.53649 22.57192 22.60741 22.64085 22.65524 22.67673 22.68784 31.44803 41.57579 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 O N 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 -0.258875 -0.603990 -0.139808 -0.409826 -0.340929 -0.383489 -0.353890 0.156089 -0.692970 -0.697611 0.229504 0.175465 0.200726 0.209664 0.195620 0.179667 0.207733 0.190927 0.193085 0.219346 0.210685 0.233260 0.214369 0.212635 0.212965 0.331174 0.308474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.258875 0.035657 0.089696 -0.033635 0.064355 0.003911 0.030122 0.156089 -0.029678 -0.057643 0.00000 1.62325672e-01 -8.55835462e-01 1.33264767e+00 1.06058173e+02 7.30530841e-01 9.17937506e+01 4.19836957e-01 -1.89176117e+00 8.91029625e+01 -13.4233 -4.8898 0.0006 0.0007 0.0008 15.2949 30.6107 45.9515 67.6610 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1761 45.5064 67.5176 82.5650 106.4645 121.7366 179.7266 221.7155 228.4354 242.3730 286.4481 294.5811 412.4152 424.9901 491.6033 503.6809 523.9027 582.2553 711.4518 725.0846 733.6026 779.5894 827.6438 884.2621 911.4540 937.2717 992.4892 1027.4666 1036.9619 1048.8099 1070.7829 1083.4116 1101.2594 1115.7624 1144.1322 1203.9357 1233.7459 1252.7198 1267.3458 1288.4563 1291.8672 1317.4934 1324.7543 1330.2407 1351.0526 1362.8372 1390.4369 1394.7301 1457.7470 1465.5470 1469.6570 1475.3638 1476.9185 1477.7973 1483.3036 1487.1234 1586.1108 1636.0633 2947.6857 2960.2632 2961.5249 2971.7322 2974.5672 2981.9645 2994.1706 3003.2952 3007.9199 3026.5674 3040.4621 3071.1263 3073.3480 3078.6693 3080.3198 3516.8153 3672.6466 5.0031 2.6244 1.8304 2.9849 2.5933 2.3096 1.6092 1.7959 1.5236 1.4087 2.3844 3.6093 2.6856 3.4805 1.1821 2.9762 2.4732 1.2194 1.6216 1.9707 1.4747 1.3726 1.4497 1.9685 1.4419 1.4759 3.7691 1.5306 1.5489 3.1114 1.9918 2.0500 2.1858 1.7934 2.6158 1.5269 1.3446 1.2483 1.2729 1.1552 1.1416 1.4972 1.4555 1.4530 1.9065 1.8629 1.2158 1.2103 1.0781 1.0750 1.0824 1.0415 1.0669 1.0486 1.0660 1.0800 1.5550 3.0205 1.0612 1.0589 1.0611 1.0597 1.0363 1.0360 1.0949 1.0953 1.0971 1.0955 1.1021 1.1005 1.0995 1.0999 1.1002 1.0442 1.1042 0.0027 0.0032 0.0049 0.0120 0.0173 0.0202 0.0306 0.0520 0.0468 0.0488 0.1153 0.1845 0.2691 0.3704 0.1683 0.4449 0.3999 0.2436 0.4836 0.6104 0.4676 0.4915 0.5851 0.9069 0.7058 0.7639 2.1875 0.9520 0.9813 2.0165 1.3456 1.4177 1.5619 1.3154 2.0174 1.3040 1.2059 1.1542 1.2046 1.1299 1.1225 1.5312 1.5050 1.5148 2.0503 2.0386 1.3849 1.3872 1.3498 1.3604 1.3774 1.3357 1.3711 1.3493 1.3819 1.4072 2.3049 4.7635 5.4326 5.4675 5.4831 5.5137 5.4023 5.4279 5.7835 5.8209 5.8484 5.9125 6.0029 6.1156 6.1186 6.1421 6.1504 7.6090 8.7751 12.6079 1.0573 0.2246 0.2614 0.3735 0.1004 0.0114 0.8937 0.0234 0.0153 4.8595 0.0214 0.1996 1.9788 206.1875 11.4141 3.2305 75.5076 17.5611 17.3923 1.5869 3.4201 1.3151 4.8150 3.6947 6.0954 0.4687 1.5865 1.0133 0.4539 11.7118 4.8152 2.3184 9.6433 3.6325 2.9715 7.7454 1.4510 4.6512 1.0113 0.2690 18.9773 16.6583 1.6280 31.3021 22.4668 11.0795 13.0045 0.2828 0.0574 5.0599 10.4951 3.3333 12.7671 7.0132 15.0371 70.0504 269.9944 10.7798 9.5832 46.4516 64.9159 42.2596 27.4894 12.5440 6.5016 8.3490 7.1925 84.8933 78.9094 53.0235 43.2882 53.2600 21.1976 21.8384 8 7 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 0.37 0.06 0.02 -0.34 -0.04 0.01 -0.01 0.00 0.04 0.00 0.04 0.06 -0.01 0.01 -0.02 0.01 -0.03 0.02 0.00 0.03 -0.03 0.01 0.00 0.02 0.00 -0.04 0.02 -0.01 -0.03 -0.14 0.01 -0.01 0.04 0.01 0.13 0.05 0.00 0.02 0.13 0.00 0.02 -0.08 -0.04 -0.05 -0.01 0.00 -0.06 0.02 0.03 -0.02 0.01 0.04 0.12 -0.03 -0.02 0.01 0.05 0.01 -0.03 0.02 0.01 -0.06 0.01 -0.01 -0.05 0.03 0.00 0.00 -0.14 0.01 0.00 -0.22 -0.06 -0.11 -0.13 -0.30 -0.04 0.01 -0.65 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