Gaussian 09 GINC-KIMIK2073 CBGUSER 000292554 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:13,12,11,9,10,6,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s5;s2;s6;s7;s9s10;s8;s12;s3;s4;s4;s2;s6;s7;s8;s8;s1;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25258.inp" -scrdir="/scratch/" chk=000292554.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292554 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 3 22 4 8 17 4 5 14 15 16 6 7 9 18 10 19 12 20 21 11 23 11 24 25 13 26 27 28 1.4446 0.9768 1.4929 1.4975 1.0276 1.5475 1.5124 1.1147 1.1112 1.1111 1.4028 1.4007 1.3972 1.0883 1.3978 1.0926 1.505 1.1126 1.1173 1.3992 1.0884 1.3983 1.0886 1.0881 1.3307 1.0934 1.0809 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 8 1 1 1 4 4 5 2 2 2 3 3 15 3 3 6 5 5 9 5 5 10 2 2 2 12 12 20 6 6 11 7 7 11 9 9 10 8 8 13 12 12 27 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 8 17 17 4 5 14 5 14 14 3 15 16 15 16 16 6 7 7 9 18 18 10 19 19 12 20 21 20 21 21 11 23 23 11 24 24 10 25 25 13 26 26 27 28 28 109.6794 112.052 109.0386 109.1397 108.6765 106.2697 108.3479 110.6905 111.0826 111.5868 107.6575 110.4149 113.5226 109.1672 109.2957 106.7268 119.3272 120.6778 119.9945 119.8325 120.3048 119.8625 119.9307 119.3239 120.7408 109.2551 113.0906 107.9884 111.3625 108.5507 106.4118 120.1813 119.866 119.9525 120.1247 119.8262 120.0491 119.9357 120.0015 120.0626 123.1465 114.7084 122.1297 123.0294 124.1924 112.778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 8 8 8 17 17 17 4 4 4 17 17 17 1 1 1 5 5 5 14 14 14 1 1 4 4 14 14 3 3 7 7 3 3 6 6 5 5 18 18 5 5 19 19 2 2 20 20 21 21 6 6 23 23 7 7 24 24 8 8 26 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 4 5 14 3 15 16 3 15 16 12 20 21 12 20 21 2 15 16 2 15 16 2 15 16 6 7 6 7 6 7 9 18 9 18 10 19 10 19 11 23 11 23 11 24 11 24 13 26 13 26 13 26 10 25 10 25 9 25 9 25 27 28 27 28 81.5713 -159.274 -39.2359 -157.3625 -38.276 81.5216 81.7063 -159.2072 -39.4096 -177.1757 -52.5381 64.9369 -56.303 68.3347 -174.1903 -74.8569 165.2625 48.8691 168.7975 48.9168 -67.4765 44.2498 -75.6308 167.9758 160.134 -20.1224 -82.0388 97.7048 42.2213 -138.0352 179.4869 -0.7202 -0.2584 179.5344 -179.6524 1.1233 0.0895 -179.1349 0.1833 -179.9913 -179.6104 0.2149 0.1553 -179.7664 179.3685 -0.5532 147.6109 -33.7859 21.9699 -159.4269 -94.8552 83.7481 0.0608 179.8962 -179.7644 0.071 -0.2307 179.934 179.6908 -0.1445 178.3542 -1.4351 -0.1474 -179.9367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 5886 NPrTT= 29721 LenC2= 5324 LenP2D= 17883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.90D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00302 0.00454 0.00566 0.00602 0.01494 0.01676 0.01863 0.02070 0.02100 0.02101 0.02106 0.02109 0.02113 0.02114 0.02117 0.02431 0.02962 0.03016 0.04591 0.04991 0.05321 0.05577 0.06081 0.06443 0.07832 0.09044 0.09541 0.12003 0.12566 0.13262 0.14781 0.15877 0.15936 0.15977 0.15999 0.16000 0.16005 0.16016 0.16722 0.19916 0.21371 0.21452 0.21999 0.22058 0.22289 0.23333 0.23724 0.24665 0.25169 0.31063 0.31424 0.31751 0.32058 0.32112 0.32313 0.32625 0.32666 0.33131 0.34383 0.34562 0.34889 0.34984 0.35002 0.35028 0.35789 0.35953 0.38059 0.40227 0.41670 0.41924 0.43822 0.45326 0.45566 0.45904 0.46513 0.51187 0.59242 RFO step: Lambda=-8.41798399D-07. 1 2 3 0.00159985 0.00000130 0.00000000 0.00000052 0.00000006 0.00000006 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 R28 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 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 2.75401 1.91086 2.80301 2.81140 1.94064 2.96386 2.87482 2.10567 2.10150 2.08774 2.67969 2.67534 2.67021 2.07504 2.67082 2.06734 2.85958 2.10571 2.09470 2.67342 2.07141 2.67329 2.07166 2.07122 2.56284 2.07803 2.07028 2.07395 1.79467 2.02317 1.97413 1.94558 1.87027 1.93920 1.91596 1.93849 1.89743 1.90195 1.89762 1.98051 1.88619 1.92221 1.88648 1.88837 2.09388 2.10769 2.08112 2.10343 2.09252 2.08718 2.09880 2.06360 2.12056 1.93216 1.95820 1.87580 1.92182 1.90661 1.86697 2.09535 2.09299 2.09482 2.10071 2.09015 2.09231 2.08688 2.09711 2.09915 2.17259 2.01366 2.09692 2.12181 2.12277 2.03858 0.48000 2.60052 -1.57767 -1.44893 0.69643 2.79061 2.55600 -1.58182 0.51235 3.05428 -1.07427 0.97331 -0.93715 1.21749 -3.01811 -0.73907 -2.91914 1.30439 -2.86004 1.24308 -0.81658 1.33064 -0.84943 -2.90909 2.86295 -0.31276 -1.34011 1.76736 0.74970 -2.42601 3.09382 -0.05954 -0.01417 3.11565 -3.09781 0.06634 0.00991 -3.10913 0.00723 3.14050 -3.12263 0.01063 0.00128 -3.13306 3.11956 -0.01478 2.18112 -0.96237 0.00565 -3.13784 -2.03978 1.09992 0.00406 3.13558 -3.12920 0.00232 -0.00830 -3.13981 3.12603 -0.00548 3.12561 -0.00877 -0.01400 3.13480 0.00006 0.00007 -0.00021 0.00003 -0.00007 -0.00035 0.00002 0.00000 0.00008 0.00006 -0.00001 -0.00004 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00022 -0.00008 0.00003 0.00004 -0.00004 0.00007 -0.00001 -0.00007 0.00004 0.00001 -0.00036 0.00016 0.00013 0.00009 0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00004 -0.00003 0.00002 -0.00002 -0.00006 0.00009 -0.00003 -0.00007 0.00008 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00010 0.00004 0.00003 0.00005 -0.00012 0.00004 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00002 -0.00001 -0.00023 -0.00001 0.00007 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 -0.00008 0.00009 0.00014 -0.00012 0.00007 -0.00003 -0.00022 -0.00002 0.00010 -0.00014 0.00030 -0.00061 0.00034 0.00036 0.00007 -0.00004 -0.00013 0.00008 -0.00014 0.00005 -0.00005 0.00002 0.00003 -0.00001 0.00007 -0.00006 0.00009 0.00006 -0.00009 -0.00001 -0.00011 0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00004 -0.00006 0.00001 -0.00005 -0.00005 0.00010 -0.00082 -0.00084 -0.00062 -0.00059 -0.00072 -0.00042 -0.00071 -0.00083 -0.00053 -0.00053 -0.00043 -0.00040 -0.00051 -0.00041 -0.00038 0.00119 0.00113 0.00126 0.00141 0.00136 0.00149 0.00107 0.00101 0.00115 0.00040 0.00029 0.00029 0.00018 0.00037 0.00026 -0.00016 -0.00019 -0.00005 -0.00008 0.00017 0.00007 0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00002 0.00009 0.00012 -0.00019 -0.00001 -0.00033 -0.00015 -0.00031 -0.00014 0.00005 0.00002 0.00004 0.00000 -0.00004 -0.00001 -0.00008 -0.00004 -0.00004 0.00007 -0.00022 -0.00011 -0.00002 0.00019 -0.00064 0.00000 -0.00021 -0.00085 0.00024 -0.00006 0.00017 0.00013 0.00003 -0.00007 -0.00005 0.00008 0.00000 0.00008 0.00043 0.00008 -0.00017 0.00007 0.00000 -0.00003 0.00003 0.00001 0.00004 -0.00005 0.00008 0.00012 0.00037 -0.00041 0.00047 0.00018 -0.00028 0.00055 0.00007 -0.00049 0.00046 -0.00029 -0.00038 0.00025 -0.00007 0.00003 -0.00039 0.00053 -0.00023 0.00025 -0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00011 0.00009 0.00000 -0.00006 0.00001 -0.00021 0.00021 0.00006 -0.00003 -0.00005 0.00008 0.00001 -0.00002 0.00001 -0.00001 0.00010 -0.00009 -0.00017 0.00014 0.00004 0.00017 0.00012 -0.00029 0.00042 -0.00003 0.00000 0.00142 0.00135 0.00212 0.00108 0.00101 0.00178 0.00108 0.00077 0.00081 0.00156 0.00125 0.00129 0.00008 0.00000 -0.00043 -0.00012 -0.00020 -0.00063 0.00024 0.00017 -0.00026 -0.00089 -0.00104 -0.00121 -0.00136 -0.00113 -0.00129 0.00003 0.00027 0.00017 0.00041 -0.00007 0.00002 -0.00023 -0.00013 0.00001 0.00002 -0.00023 -0.00022 0.00010 -0.00006 0.00000 -0.00016 -0.00244 -0.00221 -0.00221 -0.00198 -0.00230 -0.00206 -0.00014 -0.00013 -0.00015 -0.00014 0.00009 0.00007 0.00025 0.00023 0.00068 0.00047 0.00043 0.00022 -0.00004 0.00019 -0.00054 0.00004 -0.00018 -0.00081 0.00012 -0.00002 0.00018 0.00014 0.00000 -0.00006 -0.00006 0.00004 -0.00002 0.00007 0.00020 0.00007 -0.00010 0.00005 -0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00003 0.00046 -0.00027 0.00034 0.00025 -0.00031 0.00033 0.00004 -0.00038 0.00031 0.00001 -0.00098 0.00059 0.00029 0.00010 -0.00043 0.00040 -0.00014 0.00011 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00004 0.00009 0.00000 -0.00008 -0.00022 0.00010 0.00011 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00007 -0.00008 -0.00013 0.00008 0.00005 0.00012 0.00007 -0.00019 -0.00040 -0.00088 -0.00062 0.00083 0.00064 0.00171 0.00037 0.00018 0.00125 0.00054 0.00033 0.00041 0.00104 0.00083 0.00091 0.00126 0.00113 0.00084 0.00129 0.00115 0.00086 0.00131 0.00118 0.00089 -0.00050 -0.00075 -0.00092 -0.00118 -0.00077 -0.00102 -0.00013 0.00008 0.00012 0.00033 0.00010 0.00009 -0.00016 -0.00017 0.00000 0.00003 -0.00021 -0.00018 0.00008 -0.00004 0.00008 -0.00004 -0.00263 -0.00222 -0.00254 -0.00214 -0.00261 -0.00220 -0.00009 -0.00011 -0.00012 -0.00014 0.00005 0.00006 0.00017 0.00019 0.00064 0.00054 0.00021 0.00011 2.75397 1.91105 2.80246 2.81144 1.94046 2.96306 2.87494 2.10565 2.10168 2.08788 2.67969 2.67528 2.67015 2.07508 2.67081 2.06741 2.85978 2.10578 2.09460 2.67348 2.07139 2.67324 2.07166 2.07121 2.56286 2.07798 2.07033 2.07398 1.79513 2.02290 1.97447 1.94583 1.86996 1.93953 1.91600 1.93811 1.89774 1.90196 1.89663 1.98110 1.88647 1.92231 1.88605 1.88877 2.09374 2.10781 2.08114 2.10342 2.09251 2.08719 2.09880 2.06356 2.12060 1.93225 1.95820 1.87572 1.92160 1.90671 1.86707 2.09533 2.09296 2.09487 2.10069 2.09014 2.09233 2.08689 2.09718 2.09907 2.17246 2.01374 2.09698 2.12193 2.12284 2.03839 0.47959 2.59964 -1.57829 -1.44810 0.69707 2.79232 2.55636 -1.58165 0.51360 3.05482 -1.07393 0.97373 -0.93610 1.21833 -3.01720 -0.73781 -2.91801 1.30522 -2.85875 1.24423 -0.81572 1.33195 -0.84825 -2.90820 2.86246 -0.31352 -1.34104 1.76618 0.74893 -2.42704 3.09369 -0.05946 -0.01405 3.11599 -3.09772 0.06643 0.00974 -3.10929 0.00724 3.14053 -3.12284 0.01046 0.00136 -3.13311 3.11964 -0.01482 2.17849 -0.96459 0.00310 -3.13997 -2.04239 1.09772 0.00397 3.13547 -3.12932 0.00218 -0.00826 -3.13975 3.12620 -0.00529 3.12625 -0.00823 -0.01379 3.13491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000361 0.000060 0.004306 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.635175e-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 R28 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 3 22 4 8 17 4 5 14 15 16 6 7 9 18 10 19 12 20 21 11 23 11 24 25 13 26 27 28 1.4574 1.0112 1.4833 1.4877 1.0269 1.5684 1.5213 1.1143 1.1121 1.1048 1.418 1.4157 1.413 1.0981 1.4133 1.094 1.5132 1.1143 1.1085 1.4147 1.0961 1.4146 1.0963 1.096 1.3562 1.0996 1.0955 1.0975 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 8 1 1 1 4 4 5 2 2 2 3 3 15 3 3 6 5 5 9 5 5 10 2 2 2 12 12 20 6 6 11 7 7 11 9 9 10 8 8 13 12 12 27 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 22 8 17 17 4 5 14 5 14 14 3 15 16 15 16 16 6 7 7 9 18 18 10 19 19 12 20 21 20 21 21 11 23 23 11 24 24 10 25 25 13 26 26 27 28 28 102.8269 115.9191 113.1093 111.4736 107.1584 111.1078 109.7763 111.0674 108.7145 108.9735 108.7254 113.4751 108.0706 110.1344 108.0871 108.1958 119.9705 120.7619 119.2392 120.5177 119.8925 119.5864 120.2521 118.2355 121.4993 110.7044 112.1964 107.4751 110.1122 109.2407 106.9693 120.0545 119.9197 120.0241 120.3616 119.7565 119.8806 119.5696 120.1554 120.2725 124.4805 115.3744 120.145 121.5709 121.6257 116.8022 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 8 8 8 17 17 17 4 4 4 17 17 17 1 1 1 5 5 5 14 14 14 1 1 4 4 14 14 3 3 7 7 3 3 6 6 5 5 18 18 5 5 19 19 2 2 20 20 21 21 6 6 23 23 7 7 24 24 8 8 26 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 4 5 14 3 15 16 3 15 16 12 20 21 12 20 21 2 15 16 2 15 16 2 15 16 6 7 6 7 6 7 9 18 9 18 10 19 10 19 11 23 11 23 11 24 11 24 13 26 13 26 13 26 10 25 10 25 9 25 9 25 27 28 27 27.5017 148.9987 -90.3937 -83.0177 39.9027 159.8901 146.4478 -90.6317 29.3556 174.9973 -61.5509 55.7668 -53.6946 69.7572 -172.9251 -42.3458 -167.2545 74.7358 -163.8683 71.223 -46.7867 76.2398 -48.6688 -166.6786 164.0351 -17.9199 -76.7829 101.2621 42.9547 -139.0003 177.2627 -3.4113 -0.8121 178.5139 -177.4915 3.8011 0.5676 -178.1397 0.4143 179.9373 -178.9137 0.6093 0.0731 -179.5113 178.7374 -0.8469 124.969 -55.1395 0.3236 -179.7849 -116.8709 63.0206 0.2325 179.6553 -179.29 0.1328 -0.4758 -179.8979 179.1081 -0.314 179.0843 -0.5026 -0.8024 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:13,12,11,9,10,6,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s5;s2;s6;s7;s9s10;s8;s12;s3;s4;s4;s2;s6;s7;s8;s8;s1;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.990947 0.000000 1.444608 2.454646 0.000000 2.431776 1.492929 1.547535 0.000000 2.366120 3.794662 1.512422 2.517179 0.000000 3.659336 4.480418 2.516628 3.262374 1.402758 0.000000 2.676465 4.743884 2.532023 3.421852 1.400713 2.427809 0.000000 4.445924 1.497501 3.775238 2.479938 4.922223 5.371763 5.901300 0.000000 4.763605 5.812427 3.802807 4.501410 2.422755 1.397163 2.798043 6.633370 0.000000 4.060115 6.019002 3.813981 4.620025 2.422730 2.799409 1.397792 7.070045 2.421908 0.000000 4.925373 6.471416 4.310784 5.062373 2.798446 2.423960 2.422965 7.387975 1.399233 1.398252 0.000000 5.329338 2.448269 4.876333 3.792785 6.185221 6.671602 7.169130 1.505009 7.988362 8.409115 8.771268 0.000000 6.494326 3.651525 6.101761 4.893789 7.364151 7.849328 8.280533 2.495171 9.122584 9.497278 9.876006 1.330693 0.000000 2.084043 2.598521 1.114695 2.208719 2.184142 2.739073 3.367088 3.885922 4.095425 4.538841 4.830810 4.790130 6.094990 0.000000 3.375436 2.149662 2.181498 1.111234 2.671762 2.936144 3.721708 2.590112 4.094654 4.690934 4.844353 4.039462 5.074933 2.644474 0.000000 2.595395 2.188018 2.183058 1.111088 2.821831 3.756802 3.290569 2.964857 4.801488 4.449625 5.090406 4.270604 5.191247 3.110836 1.783272 0.000000 2.841870 1.027631 2.825539 2.070212 4.225746 5.138229 4.951293 2.075488 6.443642 6.297512 6.940536 2.619745 3.686876 3.088876 2.971435 2.369055 0.000000 4.055193 4.252057 2.719275 3.280220 2.166298 1.088316 3.415859 4.994478 2.156554 3.887702 3.408776 6.215785 7.404857 2.579613 2.773691 4.023794 5.053722 0.000000 2.297935 4.718590 2.729859 3.545943 2.157535 3.413528 1.092644 5.951084 3.890581 2.170036 3.417786 7.119075 8.184441 3.655527 4.114552 3.207910 4.694494 4.312975 0.000000 4.813819 2.187998 4.223159 2.731540 5.198118 5.701029 6.003241 1.112625 6.848990 7.104415 7.477250 2.173228 2.670631 4.582307 2.775668 2.811810 2.532362 5.461880 6.000312 0.000000 4.919873 2.127048 3.955123 2.751891 4.918025 5.068480 6.045218 1.117313 6.283868 7.095371 7.199018 2.140887 3.043234 3.919797 2.422216 3.427993 2.979057 4.516644 6.290248 1.785721 0.000000 0.976756 2.828136 1.997822 2.783644 3.206151 4.385702 3.641008 4.310773 5.577319 5.014693 5.838349 4.937431 6.108189 2.229594 3.797169 3.082618 2.495197 4.603782 3.230799 4.811065 4.881352 0.000000 5.741554 6.512844 4.672080 5.275644 3.409179 2.156676 3.886459 7.198795 1.088417 3.408049 2.159460 8.538046 9.653062 4.808443 4.705780 5.661602 7.237408 2.481063 4.978985 7.442530 6.699506 6.502564 0.000000 4.680967 6.837400 4.687176 5.454193 3.408499 3.887994 2.156961 7.902714 3.409018 1.088592 2.159752 9.227712 10.274787 5.469710 5.608646 5.124215 7.003700 4.976279 2.497759 7.856241 8.011480 5.627283 4.307868 0.000000 5.978731 7.536101 5.398870 6.112101 3.886543 3.409191 3.408943 8.403150 2.159717 2.159485 1.088096 9.808277 10.890452 5.897749 5.834846 6.092774 8.011722 4.305758 4.317943 8.448155 8.173116 6.897318 2.486733 2.488435 0.000000 5.198682 2.585050 4.824668 4.048384 6.229648 6.722243 7.266552 2.199169 8.092182 8.549978 8.914139 1.093419 2.124609 4.528577 4.404194 4.683203 2.694833 6.215881 7.207620 3.097082 2.692667 4.655271 8.640996 9.391225 9.974792 0.000000 7.270199 4.519309 6.962780 5.853522 8.288736 8.785447 9.215380 3.494931 10.088108 10.465625 10.861221 2.122956 1.080861 6.866831 6.083387 6.178907 4.458048 8.303558 9.080544 3.744441 3.995351 6.778923 10.610589 11.241088 11.889031 2.501438 0.000000 6.917907 4.098555 6.485005 5.120660 7.624003 8.088309 8.466445 2.784929 9.281876 9.614742 9.984158 2.133655 1.080017 6.623087 5.194525 5.250007 4.161447 7.698117 8.378757 2.528370 3.274366 6.651808 9.800301 10.354601 10.957703 3.107409 1.799611 0.000000 2.2070388 0.2891794 0.2701076 -9.90559 -9.90162 -9.89634 -9.89557 -9.89444 -9.89394 -9.89093 -9.88882 -0.94023 -0.82663 -0.77667 -0.71696 -0.69642 -0.67042 -0.64360 -0.59890 -0.55921 -0.54307 -0.51765 -0.50711 -0.46464 -0.45850 -0.44541 -0.41983 -0.40186 -0.39155 -0.38743 -0.38202 -0.36884 -0.36584 -0.35897 -0.33995 -0.33445 -0.31615 -0.30346 -0.30034 -0.29146 -0.27134 -0.23481 -0.22520 -0.21853 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75696 -13.98861 -9.94855 -9.92647 -9.91944 -9.90559 -9.90162 -9.89634 -9.89557 -9.89444 -9.89394 -9.89093 -9.88882 -0.94023 -0.82663 -0.77667 -0.71696 -0.69642 -0.67042 -0.64360 -0.59890 -0.55921 -0.54307 -0.51765 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7.177150 7.809667 8.112462 2.540228 9.189445 9.448427 9.934051 1.356198 0.000000 2.112909 2.855176 1.114273 2.196128 2.158289 2.728159 3.365301 3.073584 4.105396 4.551265 4.852402 4.339323 5.536218 0.000000 3.396359 2.179679 2.213001 1.112067 2.896814 3.106774 4.054875 2.715793 4.340559 5.062882 5.184244 4.173402 5.063333 2.465509 0.000000 2.784571 2.106492 2.180910 1.104785 2.668252 3.462939 3.239482 3.415388 4.485603 4.316095 4.844723 4.566697 5.594230 3.085728 1.795701 0.000000 3.412665 1.026941 3.338927 2.109610 4.519656 5.365910 5.177236 2.094403 6.581414 6.429332 7.045674 2.658685 3.536918 3.844188 2.716554 2.287916 0.000000 4.135442 4.563326 2.750505 3.259388 2.183708 1.098063 3.441249 4.898952 2.175886 3.918419 3.441595 6.380218 7.378187 2.566023 2.798292 3.719150 5.326470 0.000000 2.396281 4.481136 2.734066 3.639763 2.160222 3.426290 1.093989 5.649137 3.920766 2.193185 3.453478 6.614284 7.910705 3.643216 4.439016 3.323482 4.960674 4.331802 0.000000 4.417772 2.169685 3.794369 2.841002 5.063210 5.411715 6.212270 1.114292 6.757952 7.414787 7.654527 2.165895 2.665130 3.563770 2.599947 3.705688 2.552437 4.868796 6.317651 0.000000 3.259970 2.105342 2.891320 2.721457 4.328145 4.880423 5.439678 1.108468 6.293273 6.735211 7.103245 2.150360 3.225755 2.393688 2.891836 3.767804 2.976807 4.448464 5.451991 1.786430 0.000000 1.011185 1.957570 1.949542 2.279440 3.218176 4.452892 3.643504 2.881085 5.666877 5.054300 5.918307 3.520396 4.852085 2.514892 3.310925 2.674082 2.614895 4.687025 3.182404 3.841865 2.817036 0.000000 5.881925 6.722641 4.722133 5.276235 3.449285 2.177895 3.923313 7.298448 1.096142 3.439806 2.180551 8.776007 9.794424 4.822802 4.905847 5.307297 7.349774 2.501929 5.016781 7.258637 6.909524 6.610139 0.000000 4.834628 6.687435 4.728442 5.537743 3.444068 3.916715 2.176541 7.844049 3.438955 1.096273 2.179052 8.970455 10.225626 5.489463 6.014139 5.053987 7.109292 5.014569 2.529142 8.323257 7.616150 5.660458 4.346756 0.000000 6.151638 7.568020 5.458151 6.161161 3.937673 3.443384 3.447122 8.496560 2.181878 2.183068 1.096042 9.853458 11.009374 5.928332 6.191307 5.839851 8.076913 4.346615 4.363367 8.696531 8.185963 6.989735 2.513779 2.513338 0.000000 4.095827 2.765052 4.538584 4.156168 6.045933 6.965221 6.766976 2.219284 8.334872 8.169445 8.869690 1.099644 2.132218 4.479302 4.728625 4.814487 2.979027 6.769680 6.374325 3.125185 2.580742 3.193179 9.105269 8.836964 9.961648 0.000000 6.448724 4.473513 6.614360 5.869466 8.101122 8.810005 8.961108 3.538332 10.193816 10.324977 10.886510 2.143658 1.095547 6.451278 6.109796 6.502252 4.343669 8.414298 8.666520 3.758290 4.146251 5.534795 10.831573 11.052766 11.968302 2.482102 0.000000 6.275206 3.922178 6.025342 5.065251 7.406085 7.864574 8.443239 2.805875 9.216792 9.715857 10.065819 2.145856 1.097487 5.800187 4.987679 5.757146 3.840584 7.324834 8.365775 2.466288 3.530653 5.465428 9.721699 10.552893 11.116403 3.118433 1.867888 0.000000 2.6404430 0.2935816 0.2760722 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= 157 157 157 157 157 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 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 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= 5886 NPrTT= 29721 LenC2= 5344 LenP2D= 18002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.07D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.097036025318 -557.174745349418 -0.077709324099 -557.327224153426 -0.152478804008 -557.335403881738 -0.008179728312 -557.339518099485 -0.004114217747 -557.339858898993 -0.000340799508 -557.339868790820 -0.000009891828 -557.339836990376 0.000031800444 -557.339836882791 0.000000107586 -557.339837172194 -0.000000289404 -557.339837198043 -0.000000025848 -557.339837204531 -0.000000006488 -557.339837204802 -0.000000000271 -557.339837204809 -0.000000000007 -557.339837204821 -0.000000000013 -557.339837205 15 5.549321285527e+02 -2.765518208411e+03 9.193124127874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.67668379e-01 1.29926891e-01 1.08034558e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004479873 -0.020169331 0.000888307 -0.001026560 0.010363305 0.014372195 0.004377748 0.005415340 0.007213306 -0.000588832 0.006994434 -0.013928904 -0.007380249 -0.000305269 -0.008273117 -0.002473555 0.002517585 -0.000694859 -0.002092324 -0.010675257 0.003090654 0.007016112 0.002578636 -0.007876085 0.002110794 0.010445990 -0.000976286 0.005201626 -0.005208385 0.004757760 0.009335312 0.003984012 0.003960389 0.018178120 0.002523720 -0.002333524 -0.024481637 -0.004048754 0.004324484 -0.002491656 0.005849184 0.007274270 -0.003741982 -0.002545956 -0.003582141 0.002197681 -0.001064030 -0.000299454 -0.002315045 -0.004042251 -0.000661638 -0.003963110 0.003261161 -0.003455442 -0.000364490 -0.000183397 -0.001320454 -0.002024605 -0.000667231 0.001179477 0.002173619 -0.004866811 -0.000113364 -0.007092119 -0.004582827 -0.006777554 0.001524366 0.005065696 -0.000739464 0.003328191 -0.002932445 0.002516514 0.004802968 0.002078217 0.001774795 -0.000946967 0.000012712 -0.003854960 -0.007449680 -0.002702763 -0.009231852 0.003706400 0.002904715 0.012766950 0.024481637 0.006487754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -557.356244236401 -557.356314891081 -0.000070654680 -557.356314052318 0.000000838763 -557.356468441031 -0.000154388713 -557.356468371893 0.000000069138 -557.356468570885 -0.000000198992 -557.356468606109 -0.000000035225 -557.356468607794 -0.000000001685 -557.356468607862 -0.000000000068 -557.356468607879 -0.000000000016 -557.356468607890 -0.000000000011 -557.356468608 11 5.544366312397e+02 -2.771147036352e+03 9.223358430536e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.734577 -14.008560 -9.947008 -9.938780 -9.932706 -9.917565 -9.906382 -9.906188 -9.900618 -9.899834 -9.898527 -9.897918 -9.891585 -0.914375 -0.837186 -0.768705 -0.719460 -0.692071 -0.665402 -0.646363 -0.609579 -0.557791 -0.538153 -0.516354 -0.508549 -0.470238 -0.448199 -0.429718 -0.422318 -0.420797 -0.400450 -0.397013 -0.382218 -0.375427 -0.363368 -0.360199 -0.343291 -0.331286 -0.314130 -0.309677 -0.297493 -0.291041 -0.263249 -0.242990 -0.219420 -0.217515 -0.208135 -0.193180 -0.040325 -0.031234 -0.028476 0.054224 0.084547 0.086927 0.094358 0.103467 0.109474 0.117089 0.122146 0.130654 0.133001 0.138434 0.150359 0.155391 0.157715 0.161264 0.171182 0.176960 0.181962 0.199098 0.213405 0.218683 0.230980 0.242480 0.255790 0.273096 0.277830 0.282281 0.289450 0.290544 0.294976 0.298927 0.315207 0.321041 0.336939 0.346582 0.348961 0.356491 0.360270 0.366174 0.371639 0.377839 0.400368 0.406281 0.409100 0.414533 0.425385 0.437569 0.441309 0.457612 0.476099 0.496571 0.507904 0.522444 0.536374 0.549761 0.570425 0.602711 0.621161 0.629843 0.636294 0.652883 0.660989 0.673410 0.726679 0.750755 0.768185 0.787984 0.810042 0.829643 0.863838 0.884984 0.918838 0.921024 0.940510 0.959379 0.970979 1.001701 1.017347 1.030334 1.045221 1.061050 1.104418 1.119462 1.141571 1.162452 1.165709 1.175186 1.199629 1.205945 1.261393 1.311187 1.325856 1.401286 1.464706 1.499526 1.758673 22.320793 22.388711 22.517868 22.562137 22.567707 22.601032 22.639808 22.672802 22.675279 22.690111 22.785661 31.474445 41.559334 29.118017 22.049648 15.959016 15.958420 15.958095 15.956845 15.957062 15.954529 15.955992 15.955058 15.956262 15.956122 15.954706 2.397327 1.855061 1.507043 1.553847 1.618976 1.609221 1.605818 1.559758 1.546588 1.438723 1.292560 1.472254 1.081912 1.108479 1.480921 1.225120 1.198052 1.220431 1.343140 1.237017 1.447628 1.206403 1.383837 1.307408 1.195648 1.203648 1.085703 1.503981 1.412583 2.045951 1.128690 1.286765 1.275986 1.859922 1.832141 1.356022 1.395235 1.417743 1.289606 1.258175 1.107236 1.537833 1.397142 1.205770 1.361018 1.228342 1.239482 1.417693 1.226979 1.257766 1.292965 1.298365 1.572828 1.474899 1.227320 1.373773 1.429096 1.322263 1.198163 0.996228 1.383939 1.422102 1.288921 1.249279 1.300821 1.500112 1.519263 1.417800 1.641464 1.581021 1.396832 1.632999 1.572759 1.620892 1.736679 1.675167 2.035919 1.880175 1.650712 1.723205 1.608433 1.755387 1.869825 2.085325 2.026308 1.774187 2.126089 2.014848 1.967933 1.721429 2.246837 1.937160 2.191395 2.565820 2.209488 2.613612 2.164403 2.901549 2.422430 2.043270 1.865918 2.749806 2.368120 2.423329 2.556585 2.558637 2.858865 2.969705 2.936927 2.935631 2.960903 3.009887 2.974452 2.873508 2.932087 2.669907 2.898976 2.948855 2.868092 2.821584 2.659957 2.678528 2.705492 2.653855 2.585139 2.712888 2.680645 2.713302 2.896486 2.773082 3.000052 3.453296 2.929231 4.934442 57.409216 57.397834 57.410524 57.402637 57.399078 57.402951 57.395876 57.391504 57.389218 57.396001 57.381542 80.072546 105.847513 5.544366312397D+02 PT2159.100S Mon Apr 9 23:30:56 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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-0.00548 -0.00080 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85946 0.94188 0.92859 1.12916 1.01677 1.29358 0.35524 0.30898 0.51285 1.15935 0.83109 0.82608 0.76839 0.92619 1.09218 1.02607 0.13315 0.35537 0.27781 1.17442 0.81400 0.73933 0.60564 0.90029 0.76327 0.89074 0.10442 0.04697 0.13910 1.17437 0.81420 0.73425 0.62903 0.80027 0.91702 0.90406 0.05539 0.26725 0.16155 1.17441 0.81392 0.75631 0.41310 0.89072 0.92168 0.77109 -0.15576 -0.22072 0.18671 1.17438 0.81407 0.74974 0.54855 0.91148 0.92170 0.78259 0.14351 0.12396 0.24961 1.17439 0.81403 0.75220 0.56328 0.90054 0.95117 0.75895 0.04438 0.22650 0.21904 1.17432 0.81425 0.73441 0.65286 0.86181 0.88026 0.89928 0.08046 0.12073 0.17463 1.17442 0.81416 0.75537 0.51718 0.90115 0.93431 0.76756 0.00544 0.12913 0.23077 1.17442 0.81415 0.75542 0.52010 0.91345 0.92473 0.76354 0.07411 0.04210 0.23728 1.17442 0.81418 0.75491 0.53055 0.92077 0.91069 0.77085 0.14539 -0.01970 0.24114 1.17450 0.81415 0.76359 0.44720 0.91167 0.88138 0.77603 -0.01742 0.11924 0.20537 1.17447 0.81430 0.75736 0.58192 0.93292 0.89136 0.77967 0.12806 0.23729 0.26932 0.51665 0.27810 0.51333 0.27920 0.51298 0.23255 0.50117 0.21197 0.51652 0.25724 0.51046 0.20744 0.51273 0.28124 0.51315 0.25390 0.46303 0.17540 0.51654 0.26155 0.51630 0.26098 0.51622 0.25863 0.51316 0.24830 0.51246 0.26489 0.51233 0.26859 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.478855 -0.395678 -0.178173 -0.457396 0.448547 -0.419569 -0.404484 -0.392997 -0.229493 -0.219305 -0.243195 -0.075736 -0.566661 0.205251 0.207476 0.254470 0.286857 0.226244 0.282098 0.206029 0.232945 0.361575 0.221902 0.222713 0.225153 0.238543 0.222653 0.219085 0.00000 -1.03588059e+00 6.32847011e-01 7.85614317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6329 1.6085 1.9968 3.6752 -67.8786 -75.8812 -82.6278 1.4937 1.0525 -2.6591 7.5839 -0.4187 -7.1653 1.4937 1.0525 -2.6591 11.6989 24.4040 10.6428 10.2207 -1.0188 18.7885 -2.5731 4.7463 6.4004 -5.0919 -4172.9289 -513.3481 -251.3304 -209.8721 -123.5869 -227.5701 -45.7434 -208.2418 -57.9240 -788.6843 -865.7703 -139.9184 26.5028 -44.9662 -80.0125 0 -557.3564686 4.976E-9 5.125E-5 5.6384494,-0.3112569,-5.3271925,1.1105238,0.7825052,-1.9769535 C01 [X(C11H15N1O1)] -1.0358806 0.632847 0.7856143 @ -0.000076622 0.000052382 0.000076889 0.000230905 -0.000041543 -0.000022182 -0.000210379 0.000042226 0.000111500 -0.000081772 -0.000000349 -0.000075878 0.000065884 -0.000019666 0.000055779 0.000016918 0.000005778 -0.000016764 -0.000007273 0.000059084 0.000015584 0.000056126 0.000018324 -0.000023760 -0.000032328 0.000009146 -0.000020444 0.000008426 0.000020960 -0.000003179 -0.000008638 -0.000025965 0.000003757 -0.000051847 -0.000016118 -0.000042150 0.000056140 -0.000005091 0.000025533 -0.000003860 -0.000018043 -0.000004068 0.000041618 0.000088874 -0.000011367 0.000103404 -0.000029749 0.000006422 0.000039664 0.000008549 -0.000058337 -0.000006207 -0.000000293 -0.000006221 -0.000005203 -0.000025121 0.000012411 -0.000032155 0.000023929 -0.000001059 0.000006560 -0.000036869 0.000012359 -0.000054530 -0.000120094 -0.000025809 -0.000008446 -0.000005891 -0.000017396 -0.000004812 0.000006463 0.000010350 -0.000005442 -0.000008551 -0.000014256 0.000002759 0.000021354 0.000002480 -0.000018612 0.000003413 0.000025259 -0.000020278 -0.000007141 -0.000015454 162.12379999999996 AuxInfo=1/0/N:13,12,11,9,10,6,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s5;s2;s6;s7;s9s10;s8;s12;s3;s4;s4;s2;s6;s7;s8;s8;s1;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000292554 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:13,12,11,9,10,6,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s5;s2;s6;s7;s9s10;s8;s12;s3;s4;s4;s2;s6;s7;s8;s8;s1;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26093.inp" -scrdir="/scratch/" chk=000292554-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 000292554 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000056 0.030312 0.013936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.513929e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.0181026785 160 372 160 48 48 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 0 162.12379999999996 AuxInfo=1/0/N:13,12,11,9,10,6,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s5;s2;s6;s7;s9s10;s8;s12;s3;s4;s4;s2;s6;s7;s8;s8;s1;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.672865 0.000000 1.457359 2.480674 0.000000 2.435662 1.483286 1.568409 0.000000 2.456637 3.812565 1.521291 2.547471 0.000000 3.762468 4.654180 2.545673 3.260729 1.418031 0.000000 2.802694 4.623405 2.553774 3.494135 1.415729 2.444647 0.000000 3.552715 1.487730 3.235405 2.518454 4.666850 5.276106 5.698013 0.000000 4.903623 5.953915 3.848035 4.513975 2.458126 1.413012 2.827198 6.661832 0.000000 4.209968 5.929969 3.851285 4.685277 2.453151 2.820498 1.413339 7.000510 2.444965 0.000000 5.086955 6.500675 4.362167 5.106890 2.841633 2.449556 2.453555 7.418907 1.414715 1.414644 0.000000 4.382598 2.468814 4.472490 3.831506 5.965532 6.709679 6.851190 1.513223 8.095922 8.213467 8.766564 0.000000 5.723435 3.584546 5.716403 4.907496 7.177150 7.809667 8.112462 2.540228 9.189445 9.448426 9.934051 1.356198 0.000000 2.112909 2.855177 1.114273 2.196129 2.158289 2.728159 3.365301 3.073585 4.105396 4.551264 4.852402 4.339324 5.536218 0.000000 3.396359 2.179680 2.213001 1.112068 2.896814 3.106774 4.054875 2.715793 4.340559 5.062881 5.184243 4.173403 5.063333 2.465510 0.000000 2.784572 2.106492 2.180911 1.104786 2.668253 3.462939 3.239483 3.415388 4.485603 4.316094 4.844723 4.566697 5.594230 3.085728 1.795701 0.000000 3.412665 1.026941 3.338927 2.109610 4.519656 5.365910 5.177237 2.094403 6.581414 6.429332 7.045674 2.658685 3.536918 3.844189 2.716555 2.287916 0.000000 4.135442 4.563326 2.750504 3.259388 2.183707 1.098063 3.441248 4.898953 2.175886 3.918417 3.441594 6.380218 7.378188 2.566024 2.798292 3.719150 5.326470 0.000000 2.396282 4.481137 2.734067 3.639764 2.160223 3.426290 1.093990 5.649138 3.920766 2.193185 3.453479 6.614285 7.910706 3.643217 4.439017 3.323483 4.960675 4.331801 0.000000 4.417772 2.169685 3.794369 2.841002 5.063210 5.411716 6.212270 1.114291 6.757952 7.414787 7.654527 2.165895 2.665130 3.563770 2.599947 3.705688 2.552437 4.868797 6.317652 0.000000 3.259970 2.105342 2.891320 2.721456 4.328145 4.880423 5.439678 1.108468 6.293273 6.735210 7.103244 2.150361 3.225755 2.393689 2.891836 3.767803 2.976807 4.448464 5.451991 1.786429 0.000000 1.011184 1.957570 1.949542 2.279440 3.218176 4.452891 3.643504 2.881085 5.666877 5.054299 5.918307 3.520397 4.852085 2.514892 3.310925 2.674082 2.614895 4.687025 3.182405 3.841865 2.817036 0.000000 5.881926 6.722641 4.722132 5.276235 3.449285 2.177895 3.923313 7.298448 1.096142 3.439805 2.180550 8.776007 9.794424 4.822802 4.905846 5.307296 7.349774 2.501929 5.016781 7.258637 6.909524 6.610139 0.000000 4.834629 6.687435 4.728442 5.537743 3.444069 3.916715 2.176541 7.844050 3.438955 1.096274 2.179053 8.970456 10.225626 5.489463 6.014140 5.053988 7.109292 5.014569 2.529142 8.323257 7.616150 5.660458 4.346756 0.000000 6.151638 7.568019 5.458151 6.161161 3.937673 3.443383 3.447122 8.496560 2.181877 2.183068 1.096041 9.853458 11.009374 5.928332 6.191306 5.839850 8.076912 4.346614 4.363366 8.696530 8.185963 6.989734 2.513779 2.513338 0.000000 4.095827 2.765052 4.538584 4.156168 6.045933 6.965221 6.766976 2.219284 8.334872 8.169445 8.869690 1.099644 2.132218 4.479302 4.728625 4.814488 2.979027 6.769680 6.374325 3.125185 2.580742 3.193179 9.105269 8.836964 9.961648 0.000000 6.448724 4.473513 6.614361 5.869466 8.101122 8.810006 8.961108 3.538332 10.193817 10.324977 10.886511 2.143657 1.095547 6.451278 6.109796 6.502253 4.343670 8.414298 8.666521 3.758290 4.146251 5.534795 10.831573 11.052766 11.968302 2.482103 0.000000 6.275206 3.922179 6.025342 5.065252 7.406086 7.864575 8.443239 2.805875 9.216792 9.715857 10.065819 2.145857 1.097487 5.800188 4.987680 5.757146 3.840584 7.324834 8.365776 2.466288 3.530653 5.465428 9.721699 10.552894 11.116403 3.118433 1.867888 0.000000 C11H15NO 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 0 162.12379999999996 AuxInfo=1/0/N:13,12,11,9,10,6,7,8,4,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3/rA:28ONCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s5;s2;s6;s7;s9s10;s8;s12;s3;s4;s4;s2;s6;s7;s8;s8;s1;s9;s10;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6404434 0.2935816 0.2760722 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= 5886 NPrTT= 29721 LenC2= 5344 LenP2D= 18002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.07D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -557.135372198540 -557.202987568604 -0.067615370064 -557.340526445675 -0.137538877071 -557.351396731207 -0.010870285532 -557.355911402978 -0.004514671771 -557.356356234522 -0.000444831544 -557.356367327592 -0.000011093070 -557.356370701448 -0.000003373857 -557.356487779088 -0.000117077640 -557.356487721098 0.000000057990 -557.356487971008 -0.000000249910 -557.356488031067 -0.000000060059 -557.356488034201 -0.000000003135 -557.356488034357 -0.000000000156 -557.356488034389 -0.000000000032 -557.356488034392 -0.000000000003 -557.356488034 16 5.544366610409e+02 -2.771147105987e+03 9.223358542330e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048488. 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= 12880 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= 6.18D-15 1.15D-09 XBig12= 2.74D+02 6.85D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.18D-15 1.15D-09 XBig12= 6.58D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 6.18D-15 1.15D-09 XBig12= 2.36D-01 6.98D-02. 84 vectors produced by pass 3 Test12= 6.18D-15 1.15D-09 XBig12= 4.12D-05 8.96D-04. 47 vectors produced by pass 4 Test12= 6.18D-15 1.15D-09 XBig12= 9.03D-09 8.53D-06. 3 vectors produced by pass 5 Test12= 6.18D-15 1.15D-09 XBig12= 5.62D-13 8.27D-08. 2 vectors produced by pass 6 Test12= 6.18D-15 1.15D-09 XBig12= 3.13D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 388 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.894 -2.202 119.379 -3.636 4.103 74.102 291.839 -8.497 238.443 -9.546 12.886 120.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1035.500S Mon Apr 9 23:35:22 2018 -18.73458 -14.00856 -9.94701 -9.93878 -9.93271 -9.91756 -9.90638 -9.90618 -9.90062 -9.89983 -9.89853 -9.89791 -9.89158 -0.91437 -0.83719 -0.76871 -0.71946 -0.69207 -0.66540 -0.64637 -0.60958 -0.55779 -0.53815 -0.51635 -0.50855 -0.47024 -0.44820 -0.42972 -0.42232 -0.42080 -0.40045 -0.39701 -0.38222 -0.37543 -0.36337 -0.36020 -0.34329 -0.33128 -0.31413 -0.30967 -0.29749 -0.29104 -0.26325 -0.24299 -0.21942 -0.21752 -0.20814 -0.19318 -0.04033 -0.03124 -0.02847 0.05423 0.08454 0.08693 0.09436 0.10347 0.10949 0.11709 0.12214 0.13066 0.13300 0.13844 0.15036 0.15539 0.15772 0.16127 0.17118 0.17696 0.18197 0.19910 0.21341 0.21870 0.23097 0.24248 0.25578 0.27311 0.27784 0.28229 0.28944 0.29063 0.29497 0.29894 0.31521 0.32103 0.33694 0.34658 0.34896 0.35649 0.36028 0.36616 0.37163 0.37784 0.40036 0.40628 0.40920 0.41451 0.42537 0.43757 0.44131 0.45759 0.47613 0.49655 0.50795 0.52248 0.53636 0.54975 0.57043 0.60270 0.62116 0.62983 0.63629 0.65290 0.66096 0.67339 0.72669 0.75075 0.76819 0.78798 0.81005 0.82966 0.86384 0.88498 0.91883 0.92103 0.94051 0.95939 0.97097 1.00170 1.01737 1.03033 1.04524 1.06103 1.10443 1.11948 1.14158 1.16245 1.16571 1.17519 1.19963 1.20594 1.26141 1.31119 1.32584 1.40131 1.46471 1.49953 1.75868 22.32079 22.38871 22.51787 22.56214 22.56770 22.60103 22.63981 22.67280 22.67528 22.69011 22.78566 31.47444 41.55933 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 N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.478836 -0.395632 -0.178102 -0.457569 0.448714 -0.419729 -0.404524 -0.392937 -0.229488 -0.219261 -0.243171 -0.075781 -0.566706 0.205225 0.207503 0.254484 0.286852 0.226263 0.282108 0.206028 0.232944 0.361568 0.221899 0.222712 0.225130 0.238539 0.222667 0.219100 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.117268 -0.108779 0.027123 0.004418 0.448714 -0.193466 -0.122417 0.046035 -0.007589 0.003451 -0.018041 0.162758 -0.124940 0.00000 8.81733932e-01 -8.90024870e-01 7.21932854e-01 1.89893553e+02 -2.20185522e+00 1.19378638e+02 -3.63581079e+00 4.10287011e+00 7.41016707e+01 -13.0805 -4.4273 -0.0005 -0.0003 0.0009 1.5928 32.4413 34.4832 50.3974 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 32.3637 34.4527 50.2499 69.0093 98.7158 118.4257 203.6735 240.6766 256.1991 307.6687 371.2325 404.1098 416.7201 423.1199 511.4496 555.1647 607.1913 615.8811 641.5088 688.0571 706.9852 742.8253 759.8532 815.6613 858.2112 886.0986 897.1716 921.8161 949.8979 957.0433 960.9135 980.1340 988.9364 1000.4448 1009.1612 1023.7217 1035.3079 1072.5794 1089.3655 1121.9809 1144.7360 1169.1925 1177.6745 1196.1039 1212.4059 1227.3195 1267.2024 1280.9367 1293.0632 1321.7962 1331.1367 1338.8667 1386.5422 1394.5165 1428.3746 1437.0832 1442.0319 1451.8463 1477.8857 1482.5837 1593.3775 1614.5742 1661.1939 2909.2508 2914.8263 2942.1756 2999.3131 3057.8594 3087.8305 3107.6808 3108.1723 3123.6889 3137.5267 3155.9331 3171.0575 3199.1080 3217.9139 3474.1517 4.1072 4.0197 2.9345 2.6423 3.6894 3.6801 3.9376 2.5460 4.0062 2.9517 4.1693 2.8604 2.1055 2.8453 3.4026 2.6815 2.2400 6.2805 2.4429 1.3288 1.7826 1.2485 1.6351 3.1316 1.2498 3.0237 1.6304 1.3965 1.6078 2.1873 1.5635 1.3645 5.8256 1.3395 1.1393 2.2879 3.0888 2.0567 1.7885 3.9300 1.8697 1.0679 1.1400 1.4605 1.7486 1.2521 1.2116 1.2397 1.2193 1.2486 1.2463 1.2885 6.6391 1.5498 1.1858 2.0674 1.2590 1.0954 1.0853 2.3837 6.2119 6.1509 4.7197 1.0813 1.0680 1.0670 1.0927 1.0959 1.0602 1.0874 1.0944 1.0866 1.0928 1.0979 1.0965 1.1143 1.0635 1.0759 0.0025 0.0028 0.0044 0.0074 0.0212 0.0304 0.0962 0.0869 0.1549 0.1646 0.3385 0.2752 0.2154 0.3001 0.5244 0.4869 0.4866 1.4036 0.5923 0.3707 0.5250 0.4059 0.5562 1.2275 0.5424 1.3988 0.7732 0.6991 0.8547 1.1804 0.8506 0.7723 3.3568 0.7899 0.6836 1.4127 1.9507 1.3941 1.2505 2.9148 1.4436 0.8601 0.9315 1.2311 1.5144 1.1112 1.1463 1.1985 1.2011 1.2853 1.3011 1.3608 7.5201 1.7757 1.4255 2.5156 1.5426 1.3604 1.3966 3.0870 9.2921 9.4473 7.6737 5.3921 5.3460 5.4418 5.7915 6.0373 5.9561 6.1874 6.2290 6.2466 6.3381 6.4428 6.4964 6.7190 6.4881 7.6512 1.1121 0.1269 1.0960 0.6031 1.8702 1.1220 2.8123 6.7841 0.8108 9.9804 8.8115 0.2425 1.7726 2.2492 7.4094 14.1243 37.4505 0.3058 7.0977 48.0679 53.2247 61.9624 89.3346 5.9540 0.4446 28.5624 2.3631 7.7120 52.3033 6.2867 51.9790 0.2543 0.0431 1.0902 26.7117 17.1278 28.9168 9.7478 3.1548 73.8365 2.6396 0.7932 4.7675 40.9402 5.8090 19.1371 11.4130 1.5165 9.1668 1.6254 30.9080 12.5664 6.7005 75.4738 10.8384 12.2702 8.0076 10.4546 6.4928 17.5108 0.3024 9.4174 8.8880 35.9241 74.3473 61.7703 22.8262 20.7677 12.4229 13.3534 8.7048 1.4203 35.9932 31.5107 11.0128 26.3592 207.4571 2.8370 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.09 0.21 0.02 -0.04 0.06 0.01 0.07 0.09 0.01 -0.02 0.05 0.01 0.03 0.05 0.08 -0.02 0.16 -0.06 0.04 -0.15 -0.02 0.02 -0.04 0.07 -0.05 0.09 -0.08 0.01 -0.23 -0.01 -0.03 -0.11 -0.01 -0.01 -0.03 -0.01 -0.08 -0.17 0.03 0.15 0.04 0.00 -0.02 -0.02 0.03 -0.07 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