Gaussian 09 GINC-KIMIK2024 CBGUSER 000296020 EM64L-G09RevD.01 18-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 150.11309999999997 0 1 AuxInfo=1/0/N:6,12,10,11,8,9,4,5,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9273.inp" -scrdir="/scratch/" chk=000296020.chk nprocshared=4 mem=7GB #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 000296020 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 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 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 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 R27 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 4 5 3 21 22 4 6 13 14 15 7 16 17 18 19 20 8 9 10 23 11 24 12 25 12 26 27 1.4494 1.4487 1.4903 1.0156 1.0156 1.5457 1.5327 1.1241 1.1044 1.1011 1.5056 1.106 1.1073 1.0934 1.094 1.1014 1.4036 1.401 1.3971 1.0874 1.3975 1.0923 1.3991 1.0885 1.3983 1.0886 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 21 2 2 2 4 4 6 1 1 1 3 3 14 1 1 1 7 7 16 3 3 3 18 18 19 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 21 22 22 4 6 13 6 13 13 3 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 8 9 9 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 113.0121 111.3511 110.6907 106.9311 107.0664 113.774 107.9854 111.0084 107.745 109.0496 103.2368 109.8402 109.119 111.2922 112.9789 110.1338 106.3663 108.7904 108.8417 111.782 111.0997 109.8381 111.9942 112.6177 109.7532 108.0608 107.461 106.6872 118.9312 121.0982 119.9675 119.8027 120.3853 119.812 119.9284 119.3168 120.7544 120.2457 119.819 119.9353 120.1778 119.8083 120.0139 119.8776 120.0341 120.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 21 21 21 22 22 22 2 2 2 6 6 6 13 13 13 2 2 2 4 4 4 13 13 13 1 1 16 16 17 17 5 5 9 9 5 5 8 8 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 14 15 7 16 17 4 6 13 4 6 13 1 14 15 1 14 15 1 14 15 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 27 173.8197 55.0397 -65.7824 179.9298 59.3697 -60.2914 -72.5452 50.4813 171.6782 168.6465 -68.3269 52.87 -166.8037 -49.0366 75.4721 68.4723 -173.7606 -49.2519 -50.8672 66.8998 -168.5915 66.4409 -55.5981 -174.2918 -172.7154 65.2456 -53.4482 -54.1604 -176.1994 65.1069 -168.5992 12.0395 -49.9871 130.6516 73.0999 -106.2614 -179.3009 0.6935 0.0678 -179.9378 179.4285 -0.7952 0.0738 179.8501 -0.1255 179.924 179.8801 -0.0705 -0.1585 179.9056 -179.9315 0.1325 0.0414 -179.95 179.9919 0.0006 0.1011 -179.9076 -179.963 0.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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= 5253 NPrTT= 26403 LenC2= 4843 LenP2D= 16434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.95D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00161 0.00271 0.00360 0.00948 0.01034 0.01501 0.02030 0.02088 0.02095 0.02106 0.02110 0.02116 0.02117 0.02119 0.02348 0.03823 0.04824 0.05501 0.05610 0.05688 0.05871 0.06080 0.06285 0.07475 0.11212 0.11832 0.13519 0.13957 0.15362 0.15974 0.16000 0.16000 0.16001 0.16007 0.16009 0.16045 0.16121 0.16314 0.16450 0.18569 0.21746 0.22002 0.22006 0.23359 0.23994 0.25092 0.27739 0.28970 0.29243 0.31364 0.32756 0.32939 0.33187 0.33373 0.33831 0.34089 0.34263 0.34461 0.34590 0.34929 0.34980 0.35055 0.35091 0.35820 0.39022 0.40779 0.41659 0.42678 0.44060 0.45074 0.45349 0.45829 0.45921 0.50463 RFO step: Lambda=-2.40481155D-08. 1 2 3 0.00197922 0.00000179 0.00000000 0.00000127 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.77243 2.75846 2.80315 1.94026 1.93581 2.91084 2.92547 2.09164 2.09732 2.10859 2.87260 2.10618 2.10708 2.08948 2.09410 2.08626 2.68003 2.67353 2.66829 2.07509 2.67299 2.06600 2.67416 2.07117 2.67083 2.07154 2.07095 1.96187 1.97704 1.98815 1.94367 1.87296 1.99861 1.87054 1.94850 1.86729 1.90008 1.89241 1.93270 1.91932 1.90474 1.92270 1.89207 1.91582 1.91883 1.91601 1.92197 1.92065 1.87012 1.93146 1.92512 1.93468 1.88684 1.90121 1.88316 2.08437 2.11847 2.08031 2.10418 2.09178 2.08722 2.09865 2.07120 2.11334 2.09594 2.09153 2.09572 2.10159 2.08829 2.09330 2.08570 2.09749 2.10000 3.14055 1.05129 -1.03942 -3.10913 1.05729 -0.99580 -1.30572 0.86755 2.97691 2.73211 -1.37781 0.73156 -3.07875 -0.97206 1.10332 1.00110 3.10778 -1.10001 -1.07603 1.03066 3.10605 1.06296 -1.02418 -3.10880 -3.08755 1.10849 -0.97613 -1.03001 -3.11715 1.08142 -3.04906 0.10124 -0.93419 2.21612 1.12359 -2.00929 -3.13088 0.01133 0.00219 -3.13879 3.13253 -0.01098 -0.00037 3.13931 -0.00224 3.14148 3.13873 -0.00073 -0.00141 3.14004 -3.14103 0.00041 0.00046 -3.13975 3.13991 -0.00030 0.00136 3.14157 -3.14008 0.00012 -0.00007 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00007 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00008 0.00004 0.00002 -0.00002 0.00000 -0.00003 0.00005 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00006 0.00005 0.00007 0.00008 -0.00009 0.00010 -0.00002 0.00002 0.00015 -0.00016 0.00022 0.00004 0.00005 -0.00001 -0.00023 -0.00008 0.00012 -0.00013 0.00010 -0.00010 -0.00003 0.00004 -0.00009 0.00020 0.00002 0.00014 -0.00010 -0.00018 -0.00012 0.00011 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00104 0.00089 0.00093 -0.00051 -0.00038 -0.00041 0.00201 0.00204 0.00189 0.00178 0.00181 0.00166 -0.00077 -0.00059 -0.00083 -0.00085 -0.00067 -0.00091 -0.00076 -0.00058 -0.00082 -0.00124 -0.00149 -0.00141 -0.00127 -0.00151 -0.00144 -0.00117 -0.00141 -0.00134 -0.00291 -0.00322 -0.00307 -0.00337 -0.00309 -0.00340 -0.00042 -0.00046 -0.00012 -0.00016 0.00037 0.00053 0.00007 0.00022 0.00007 0.00000 0.00011 0.00004 0.00003 0.00007 -0.00013 -0.00009 0.00003 -0.00003 0.00010 0.00004 -0.00008 -0.00002 -0.00011 -0.00006 -0.00009 0.00006 -0.00011 0.00002 0.00001 0.00000 0.00005 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00015 -0.00006 -0.00007 0.00008 -0.00003 0.00000 -0.00009 0.00009 -0.00008 0.00007 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00007 0.00002 -0.00002 -0.00004 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00040 0.00038 0.00035 0.00000 -0.00001 -0.00001 0.00057 0.00057 0.00072 0.00085 0.00085 0.00099 0.00053 0.00058 0.00061 0.00048 0.00053 0.00055 0.00042 0.00047 0.00049 0.00023 0.00023 0.00019 0.00020 0.00020 0.00017 0.00016 0.00015 0.00012 -0.00030 -0.00037 -0.00030 -0.00037 -0.00028 -0.00035 -0.00008 -0.00005 -0.00002 0.00002 0.00004 0.00006 -0.00003 -0.00001 0.00005 0.00000 0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00029 0.00000 -0.00012 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00009 0.00006 0.00002 -0.00003 0.00002 -0.00002 0.00006 0.00003 0.00000 0.00004 0.00000 0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00006 -0.00001 -0.00008 0.00002 -0.00016 0.00019 -0.00006 0.00001 0.00007 -0.00007 0.00014 0.00011 0.00003 0.00002 -0.00022 -0.00008 0.00011 -0.00013 0.00009 -0.00009 -0.00003 0.00005 -0.00002 0.00022 0.00000 0.00010 -0.00015 -0.00015 -0.00012 0.00011 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00144 0.00127 0.00127 -0.00051 -0.00038 -0.00042 0.00258 0.00261 0.00261 0.00263 0.00266 0.00266 -0.00023 -0.00001 -0.00022 -0.00037 -0.00014 -0.00036 -0.00034 -0.00012 -0.00033 -0.00101 -0.00126 -0.00122 -0.00106 -0.00131 -0.00127 -0.00101 -0.00126 -0.00122 -0.00322 -0.00359 -0.00336 -0.00374 -0.00337 -0.00375 -0.00050 -0.00051 -0.00014 -0.00014 0.00042 0.00059 0.00004 0.00022 0.00012 0.00001 0.00013 0.00001 0.00006 0.00008 -0.00011 -0.00010 -0.00002 -0.00006 0.00010 0.00006 -0.00008 -0.00003 -0.00009 -0.00004 2.77213 2.75846 2.80303 1.94028 1.93582 2.91084 2.92549 2.09163 2.09734 2.10868 2.87265 2.10620 2.10704 2.08950 2.09407 2.08633 2.68006 2.67353 2.66832 2.07509 2.67302 2.06600 2.67417 2.07118 2.67086 2.07154 2.07096 1.96193 1.97703 1.98807 1.94370 1.87280 1.99880 1.87048 1.94851 1.86736 1.90002 1.89255 1.93280 1.91935 1.90476 1.92248 1.89199 1.91592 1.91870 1.91610 1.92188 1.92062 1.87017 1.93143 1.92534 1.93468 1.88694 1.90106 1.88301 2.08426 2.11857 2.08032 2.10418 2.09178 2.08722 2.09864 2.07121 2.11334 2.09593 2.09154 2.09572 2.10159 2.08831 2.09328 2.08570 2.09750 2.09998 -3.14119 1.05255 -1.03814 -3.10964 1.05691 -0.99622 -1.30314 0.87016 2.97952 2.73474 -1.37515 0.73422 -3.07898 -0.97207 1.10310 1.00073 3.10764 -1.10038 -1.07637 1.03054 3.10571 1.06195 -1.02544 -3.11001 -3.08862 1.10718 -0.97740 -1.03102 -3.11841 1.08020 -3.05228 0.09765 -0.93756 2.21238 1.12022 -2.01304 -3.13138 0.01082 0.00205 -3.13893 3.13295 -0.01039 -0.00032 3.13952 -0.00212 3.14149 3.13886 -0.00071 -0.00134 3.14011 -3.14114 0.00031 0.00044 -3.13981 3.14002 -0.00024 0.00128 3.14153 -3.14017 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.007025 0.001979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.677293e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 4 5 3 21 22 4 6 13 14 15 7 16 17 18 19 20 8 9 10 23 11 24 12 25 12 26 27 1.4671 1.4597 1.4834 1.0267 1.0244 1.5404 1.5481 1.1069 1.1099 1.1158 1.5201 1.1145 1.115 1.1057 1.1081 1.104 1.4182 1.4148 1.412 1.0981 1.4145 1.0933 1.4151 1.096 1.4133 1.0962 1.0959 -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 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 4 3 3 21 2 2 2 4 4 6 1 1 1 3 3 14 1 1 1 7 7 16 3 3 3 18 18 19 5 5 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 21 22 22 4 6 13 6 13 13 3 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 8 9 9 10 23 23 11 24 24 12 25 25 12 26 26 11 27 27 112.4067 113.2763 113.9125 111.3642 107.3126 114.5122 107.1738 111.6406 106.988 108.8668 108.4271 110.7354 109.9689 109.1338 110.1627 108.4074 109.7682 109.9407 109.7795 110.1208 110.0452 107.15 110.6642 110.3012 110.8488 108.108 108.9315 107.8973 119.4258 121.3792 119.1932 120.5608 119.85 119.5891 120.2436 118.6708 121.0855 120.0884 119.8357 120.0758 120.4122 119.6505 119.9373 119.5017 120.1773 120.3209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 21 21 21 22 22 22 2 2 2 6 6 6 13 13 13 2 2 2 4 4 4 13 13 13 1 1 16 16 17 17 5 5 9 9 5 5 8 8 7 7 23 23 7 7 24 24 8 8 25 25 9 9 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 14 15 7 16 17 4 6 13 4 6 13 1 14 15 1 14 15 1 14 15 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 10 23 10 23 11 24 11 24 12 25 12 25 12 26 12 26 11 27 11 27 10 27 10 -180.0595 60.2342 -59.5542 -178.1401 60.5784 -57.0553 -74.8123 49.7067 170.5644 156.5386 -78.9424 41.9153 -176.3992 -55.6952 63.2158 57.3587 178.0628 -63.0262 -61.6517 59.0524 177.9633 60.9033 -58.6811 -178.1209 -176.9037 63.5119 -55.9279 -59.0152 -178.5996 61.9606 -174.6985 5.8009 -53.5253 126.9741 64.3768 -115.1238 -179.3863 0.649 0.1254 -179.8394 179.4809 -0.6293 -0.0209 179.8689 -0.1286 179.9936 179.8362 -0.0416 -0.0806 179.9109 -179.9677 0.0237 0.0263 -179.8945 179.9038 -0.017 0.0779 179.9985 -179.9136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:6,12,10,11,8,9,4,5,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.646061 0.000000 2.348642 1.490320 0.000000 1.449448 2.441799 1.545708 0.000000 1.448698 4.822921 3.694154 2.416892 0.000000 2.906370 2.532146 1.532669 2.537110 4.273202 0.000000 2.365290 5.995266 4.692080 3.697616 1.505557 5.019511 0.000000 3.675752 7.273326 6.024022 4.893591 2.506251 6.325236 1.403585 0.000000 2.658104 6.086344 4.666051 4.102943 2.531515 4.810510 1.401033 2.428473 0.000000 4.777524 8.415466 7.085254 6.106627 3.793193 7.256152 2.423027 1.397071 2.797779 0.000000 4.050228 7.417512 5.977799 5.496014 3.810806 5.986038 2.422723 2.799376 1.397495 2.421127 0.000000 4.929537 8.481084 7.068640 6.360500 4.304763 7.113701 2.799420 2.424529 2.423417 1.399079 1.398325 0.000000 2.481849 2.125852 1.124110 2.170710 3.832766 2.176546 4.603418 5.986186 4.341130 6.929013 5.575297 6.758567 0.000000 2.099302 2.617324 2.201941 1.104360 2.642851 3.502001 4.018350 5.110326 4.561740 6.375799 5.947588 6.731775 2.565474 0.000000 2.087755 2.855703 2.220457 1.101076 2.714700 2.749013 4.052724 5.086337 4.641742 6.352278 6.003464 6.743233 3.110538 1.808064 0.000000 2.086692 5.079899 4.065772 2.660301 1.106039 4.473272 2.173904 2.770451 3.326729 4.113898 4.506478 4.822995 4.470877 2.975277 2.486794 0.000000 2.088300 4.907791 3.998301 2.668919 1.107308 4.897626 2.166363 2.917399 3.178994 4.205927 4.392392 4.806691 4.030428 2.414428 3.111333 1.811272 0.000000 3.822871 2.872143 2.190844 3.499093 5.238320 1.093389 5.862815 7.201722 5.449897 8.034557 6.515732 7.739139 2.495411 4.360581 3.803386 5.524184 5.828104 0.000000 3.444002 2.801332 2.198990 2.858210 4.641912 1.093989 5.506090 6.707376 5.487439 7.703339 6.671032 7.690227 3.110285 3.835275 2.636455 4.581321 5.307524 1.770308 0.000000 2.522534 3.467974 2.168708 2.724345 3.807300 1.101430 4.280953 5.558278 3.950976 6.375593 5.040403 6.159463 2.537214 3.774108 2.947495 4.044244 4.603355 1.769564 1.761237 0.000000 4.073987 1.015570 2.086750 2.755514 5.161238 2.704391 6.412497 7.624896 6.621067 8.816833 7.967711 8.969922 2.985081 3.027104 2.766343 5.204806 5.320842 3.115676 2.555861 3.698358 0.000000 4.382342 1.015581 2.078940 3.337916 5.652926 2.823445 6.713267 8.042179 6.631205 9.112279 7.899516 9.052662 2.375490 3.527565 3.810782 5.989105 5.749817 2.764600 3.192846 3.821891 1.632028 0.000000 4.081201 7.509456 6.387496 5.079448 2.708714 6.776444 2.167168 1.087434 3.416288 2.155203 3.886797 3.407955 6.478786 5.177757 5.118872 2.650062 2.930096 7.734089 7.033385 6.107581 7.770328 8.359522 0.000000 2.259048 5.291868 3.853250 3.606571 2.734357 3.975581 2.157462 3.413985 1.092300 3.890022 2.169625 3.417873 3.414193 4.148759 4.282961 3.597656 3.364524 4.504834 4.781623 3.168420 5.893289 5.734105 4.313595 0.000000 5.761102 9.391384 8.093009 7.034636 4.661263 8.268584 3.409369 2.156148 3.886266 1.088487 3.407444 2.159195 7.974426 7.253017 7.204622 4.841450 4.987414 9.074655 8.657489 7.390857 9.755208 10.122585 2.478957 4.978506 0.000000 4.664574 7.750433 6.304363 6.071881 4.685840 6.199430 3.408411 3.887948 2.156486 3.408174 1.088572 2.159425 5.784895 6.572928 6.650011 5.426747 5.264765 6.558893 6.966774 5.243659 8.353883 8.108248 4.975368 2.497189 4.307194 0.000000 5.983114 9.494295 8.065745 7.422401 5.392447 8.044194 3.887130 3.409400 3.408992 2.159605 2.159504 1.087710 7.708644 7.802517 7.809383 5.889909 5.872417 8.604834 8.635402 7.056258 9.998777 10.025611 4.304453 4.317643 2.486673 2.488146 0.000000 2.6334963 0.3677740 0.3368844 -9.90481 -9.89628 -9.89561 -9.89426 -9.89390 -9.88903 -9.87383 -0.94081 -0.80683 -0.77677 -0.70371 -0.67218 -0.66698 -0.62375 -0.58674 -0.54200 -0.52016 -0.51907 -0.46107 -0.45069 -0.43403 -0.42375 -0.40302 -0.39228 -0.38294 -0.37766 -0.36879 -0.36521 -0.35319 -0.33513 -0.31419 -0.30867 -0.29958 -0.29435 -0.28800 -0.26301 -0.22173 -0.21497 -0.20143 -0.17865 -0.02875 -0.02452 0.04927 0.07552 0.09763 0.10557 0.11015 0.12094 0.12272 0.13260 0.13965 0.14138 0.14979 0.15367 0.16133 0.17178 0.17432 0.17987 0.19585 0.19940 0.21131 0.21231 0.22317 0.22840 0.24062 0.25050 0.25703 0.27100 0.28474 0.29328 0.29562 0.31488 0.31747 0.33544 0.34333 0.35584 0.35799 0.36647 0.37477 0.38086 0.39341 0.40479 0.41137 0.41375 0.42075 0.43414 0.44456 0.44879 0.45625 0.46451 0.49055 0.49363 0.50935 0.51297 0.53590 0.58123 0.61945 0.63196 0.63603 0.65912 0.67179 0.71682 0.74696 0.75630 0.83664 0.87423 0.89797 0.90579 0.91621 0.92850 0.94422 0.96978 0.97138 0.97673 1.00056 1.03105 1.04521 1.05541 1.06954 1.09892 1.11608 1.11990 1.16565 1.18025 1.20022 1.21063 1.27527 1.32835 1.34806 1.36527 1.42741 1.50597 1.79071 22.32492 22.50700 22.54058 22.56730 22.57719 22.62552 22.65574 22.67572 22.69858 22.80328 31.47918 41.55164 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 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 -18.75643 -13.96935 -9.94216 -9.93287 -9.92732 -9.90481 -9.89628 -9.89561 -9.89426 -9.89390 -9.88903 -9.87383 -0.94081 -0.80683 -0.77677 -0.70371 -0.67218 -0.66698 -0.62375 -0.58674 -0.54200 -0.52016 -0.51907 -0.46107 -0.45069 -0.43403 -0.42375 -0.40302 -0.39228 -0.38294 -0.37766 -0.36879 -0.36521 -0.35319 -0.33513 -0.31419 -0.30867 -0.29958 -0.29435 -0.28800 -0.26301 -0.22173 -0.21497 -0.20143 -0.17865 -0.02875 -0.02452 0.04927 0.07552 0.09763 0.10557 0.11015 0.12094 0.12272 0.13260 0.13965 0.14138 0.14979 0.15367 0.16133 0.17178 0.17432 0.17987 0.19585 0.19940 0.21131 0.21231 0.22317 0.22840 0.24062 0.25050 0.25703 0.27100 0.28474 0.29328 0.29562 0.31488 0.31747 0.33544 0.34333 0.35584 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AuxInfo=1/0/N:6,12,10,11,8,9,4,5,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.722621 0.000000 2.440030 1.483363 0.000000 1.467104 2.435764 1.540351 0.000000 1.459715 4.866120 3.768719 2.432240 0.000000 2.911707 2.549987 1.548093 2.555010 4.270408 0.000000 2.437717 6.140704 4.872649 3.765773 1.520113 5.107931 0.000000 3.760222 7.385328 6.195760 4.959433 2.537790 6.443761 1.418211 0.000000 2.758559 6.360780 4.944715 4.222896 2.559682 4.948261 1.414773 2.443403 0.000000 4.892332 8.597448 7.320622 6.207291 3.842167 7.431732 2.457931 1.411998 2.826275 0.000000 4.171531 7.736034 6.297614 5.636598 3.855908 6.179902 2.453212 2.819004 1.414487 2.443337 0.000000 5.061631 8.755389 7.368717 6.495438 4.362443 7.322866 2.842537 2.449434 2.454044 1.415106 1.413344 0.000000 2.660050 2.096442 1.106851 2.143377 4.020292 2.174833 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1.104003 4.403599 5.748019 4.051699 6.606320 5.197266 6.377682 2.535863 3.795343 3.162370 4.146123 4.654615 1.798191 1.788503 0.000000 4.134465 1.026741 2.111459 2.799297 5.165934 2.750128 6.497262 7.674582 6.821119 8.925610 8.204108 9.163383 2.980938 3.127975 2.653817 5.128004 5.362204 3.080425 2.597978 3.767807 0.000000 4.499727 1.024385 2.116977 3.334874 5.730602 2.968344 6.925070 8.218411 7.001885 9.379160 8.334849 9.435119 2.339630 3.463469 3.720781 6.001579 5.830819 2.872995 3.375582 3.938970 1.694071 0.000000 4.149154 7.541313 6.501444 5.115133 2.736965 6.869364 2.183435 1.098091 3.439937 2.175028 3.917080 3.441575 6.722753 5.211616 5.128825 2.696914 2.836562 7.917932 6.949070 6.304257 7.747069 8.437821 0.000000 2.344971 5.625625 4.165460 3.740018 2.751758 4.097537 2.163569 3.427905 1.093281 3.919456 2.189277 3.450310 3.939506 4.295960 4.408198 3.580752 3.472773 4.798964 4.729581 3.180103 6.149456 6.172366 4.334687 0.000000 5.876597 9.546269 8.315599 7.128084 4.712971 8.450909 3.448343 2.175975 3.922277 1.096016 3.438548 2.181355 8.364522 7.325671 7.286708 4.888166 4.958959 9.398898 8.640715 7.647089 9.836114 10.359215 2.499497 5.015425 0.000000 4.787953 8.131735 6.662143 6.229177 4.734059 6.412679 3.443211 3.915205 2.176377 3.438078 1.096211 2.178441 6.357505 6.720415 6.813214 5.439240 5.362693 6.983167 6.990560 5.376232 8.648028 8.627225 5.013285 2.521324 4.346733 0.000000 6.125460 9.797259 8.389955 7.569954 5.458323 8.279511 3.938435 3.443057 3.447821 2.182347 2.182297 1.095898 8.230919 7.928175 7.958803 5.931534 5.922990 9.030246 8.667722 7.293220 10.216529 10.448272 4.346379 4.359327 2.515253 2.513670 0.000000 2.7260064 0.3478419 0.3188556 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= 147 147 147 147 147 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 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 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= 5253 NPrTT= 26403 LenC2= 4814 LenP2D= 16297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.09D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.075336999051 -519.151330985547 -0.075993986496 -519.302877121343 -0.151546135796 -519.307206299375 -0.004329178033 -519.311136299586 -0.003930000211 -519.311433985554 -0.000297685968 -519.311444189347 -0.000010203793 -519.311447189906 -0.000003000559 -519.311493094766 -0.000045904861 -519.311493262475 -0.000000167708 -519.311493249379 0.000000013095 -519.311493283743 -0.000000034363 -519.311493284971 -0.000000001228 -519.311493285001 -0.000000000030 -519.311493285015 -0.000000000014 -519.311493285 15 5.171007351921e+02 -2.549479153324e+03 8.430308184860e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.24023995e-01 -3.83576534e-01 1.61840304e-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 8 7 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 0.003696786 -0.000931319 -0.002249208 0.005839007 0.004968758 -0.004058758 -0.006745486 0.006955649 0.010130997 0.002495884 0.007895272 -0.016742926 -0.003717187 -0.000771809 -0.009301320 0.011321251 -0.001958824 -0.004827448 -0.003167529 -0.000302568 0.010668303 0.000419687 -0.000173906 0.002119421 -0.009236410 0.002520710 -0.006640723 0.008899093 -0.001831542 0.006152492 0.001552445 0.001018128 -0.008402144 0.009158387 -0.000696854 -0.005027828 -0.003749629 -0.006908043 0.009074582 -0.004798317 0.002608613 0.001144344 -0.006356987 -0.005440570 0.004580747 0.002834701 -0.001392899 0.005904482 0.001002735 0.001688064 0.005416157 -0.005102401 0.002003968 -0.006442349 -0.005393827 -0.004323707 0.006446251 0.002942134 -0.000640424 -0.001277656 -0.004099378 -0.009909324 0.009957179 -0.006445668 0.007891834 -0.009306605 -0.000905471 -0.000861248 0.006638831 -0.000427539 -0.000338822 0.000990867 0.004463093 -0.001083371 0.002622827 0.000393737 0.000548807 -0.005070402 0.005126892 -0.000534576 -0.002500114 0.016742926 0.005576989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.318368492862 -519.318665019475 -0.000296526614 -519.318665201890 -0.000000182415 -519.318666501339 -0.000001299448 -519.318678742891 -0.000012241553 -519.318678954238 -0.000000211346 -519.318678921317 0.000000032920 -519.318678974344 -0.000000053027 -519.318678976374 -0.000000002030 -519.318678976452 -0.000000000078 -519.318678976457 -0.000000000005 -519.318678976 11 5.165998641888e+02 -2.530345483248e+03 8.337756703782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 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 -18.760254 -13.972866 -9.946028 -9.934796 -9.928416 -9.910281 -9.901094 -9.900415 -9.898929 -9.898619 -9.893394 -9.875571 -0.932352 -0.802866 -0.770037 -0.698186 -0.668301 -0.664181 -0.619509 -0.588253 -0.539973 -0.518572 -0.516687 -0.457245 -0.453113 -0.431764 -0.416966 -0.404426 -0.390878 -0.380769 -0.376521 -0.366326 -0.363521 -0.354088 -0.333963 -0.311597 -0.308325 -0.297576 -0.293637 -0.289117 -0.263318 -0.220079 -0.214682 -0.200471 -0.178167 -0.032249 -0.027511 0.047924 0.072190 0.095677 0.099119 0.107527 0.119252 0.121891 0.131129 0.135485 0.139861 0.149328 0.154855 0.164767 0.167806 0.171918 0.183222 0.193341 0.195336 0.208403 0.209999 0.216162 0.224926 0.233144 0.245541 0.258165 0.266230 0.281163 0.290496 0.296936 0.308447 0.320405 0.333064 0.342073 0.348655 0.354433 0.364000 0.364677 0.374042 0.385982 0.399341 0.404431 0.411782 0.412894 0.428769 0.430121 0.438457 0.448486 0.465410 0.487476 0.498195 0.500626 0.507587 0.525495 0.577692 0.613781 0.617229 0.631391 0.641813 0.666480 0.712023 0.734603 0.750731 0.841444 0.875204 0.886370 0.899344 0.914339 0.924266 0.939711 0.953015 0.976436 0.981947 0.990703 1.019876 1.038014 1.054101 1.063624 1.089890 1.112397 1.120275 1.148862 1.175579 1.208839 1.217831 1.268776 1.299190 1.337615 1.343560 1.392452 1.492410 1.784664 22.325535 22.504665 22.537343 22.562025 22.580111 22.621614 22.646303 22.663827 22.687251 22.783388 31.467791 41.546654 29.117804 22.049946 15.958295 15.958507 15.960415 15.955233 15.956035 15.955279 15.955977 15.956352 15.954725 15.956820 2.467865 1.750472 1.504495 1.583545 1.607284 1.628115 1.548065 1.564374 1.443000 1.480041 1.437935 1.056702 1.286161 1.316296 1.121718 1.366086 1.343605 1.214589 1.242511 1.327777 1.306338 1.223099 1.195095 1.088413 1.263046 1.287603 1.358954 1.400874 2.001853 1.224660 1.317119 1.910666 1.696188 1.374437 1.402009 1.668823 1.325114 1.301537 1.583935 1.295570 1.123587 1.075026 1.441576 1.274928 1.267061 1.218052 1.169334 1.427678 1.226482 1.466393 1.356651 1.373937 1.186862 1.300894 1.436192 1.168327 1.411891 1.277849 1.250360 1.237045 1.425087 1.360643 1.435081 1.422863 1.847736 1.293919 1.580644 1.326874 1.835789 1.432305 1.404295 2.026455 1.664795 1.502946 1.797671 1.658705 1.567172 1.601786 2.126893 1.874224 2.346303 2.462986 2.147364 1.573229 2.306758 1.717687 1.982668 2.083506 2.227275 2.122895 1.860382 2.689562 2.722524 1.918854 2.527222 2.639804 2.349552 2.801002 2.859313 2.939240 2.783105 2.932082 3.039382 2.976800 3.221691 2.840394 3.007726 2.625051 2.781865 2.883386 2.799731 2.936286 2.606012 2.706271 2.674825 2.634163 2.598892 2.783427 2.799033 2.680401 2.900199 3.044683 2.856377 3.165422 2.911481 5.144629 57.407841 57.409258 57.411634 57.406292 57.394693 57.400481 57.381172 57.384153 57.395916 57.381070 80.073599 105.846173 5.165998641888D+02 PT1363.900S 2018-04-18T00:16:00.000+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 C C H H H H H H H H H H H H H H H -0.293224 -0.550470 -0.143071 -0.257770 -0.345067 -0.710834 0.388615 -0.402434 -0.401682 -0.229708 -0.222848 -0.246676 0.221359 0.224301 0.179969 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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 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 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 1.13236 0.85940 0.93999 0.92285 0.95057 1.35639 1.11041 0.17905 0.47528 0.37598 1.15932 0.83120 0.83261 0.76347 0.91240 1.07480 1.08663 0.18725 0.34279 0.38602 1.17439 0.81416 0.73283 0.55237 0.78991 0.91314 0.87146 0.02150 0.15916 0.11603 1.17446 0.81409 0.74949 0.59217 0.72623 0.95349 0.89153 -0.00108 0.20876 0.11879 1.17437 0.81414 0.74199 0.64946 0.81306 0.95724 0.83080 0.04364 0.18875 0.12064 1.17428 0.81433 0.72754 0.67617 0.93036 0.87363 0.89742 0.25262 0.15177 0.18674 1.17440 0.81399 0.75728 0.41162 0.89566 0.76733 0.91927 -0.13838 0.20846 -0.19043 1.17438 0.81410 0.74969 0.54613 0.91233 0.77384 0.92981 0.02716 0.25184 0.20094 1.17439 0.81402 0.75156 0.56720 0.94042 0.75505 0.91607 0.12491 0.23979 0.12854 1.17442 0.81416 0.75549 0.51457 0.92476 0.75841 0.91944 0.09644 0.24716 0.02262 1.17442 0.81414 0.75539 0.51816 0.91081 0.75453 0.93587 -0.04160 0.24659 0.14900 1.17442 0.81418 0.75513 0.52618 0.92997 0.76149 0.91158 0.12336 0.24567 0.00076 0.51673 0.26319 0.51340 0.26311 0.51383 0.31819 0.51228 0.28636 0.51137 0.28481 0.51102 0.28035 0.50977 0.29605 0.50725 0.24679 0.50248 0.24016 0.50256 0.22064 0.51624 0.25888 0.51230 0.21485 0.51653 0.26008 0.51634 0.26062 0.51621 0.25811 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 C C H H H H H H H H H H H H H H H -0.302303 -0.576460 -0.144958 -0.227935 -0.334099 -0.684849 0.380803 -0.380233 -0.411953 -0.227465 -0.217302 -0.242748 0.220078 0.223487 0.167974 0.201364 0.203821 0.208635 0.194176 0.245965 0.257362 0.276799 0.224877 0.272846 0.223395 0.223041 0.225680 0.00000 -5.23554392e-01 -2.39335286e-01 1.97434636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3307 -0.6083 0.5018 1.5469 -60.1709 -77.2517 -66.6395 2.2317 3.3559 -3.0467 7.8498 -9.2310 1.3812 2.2317 3.3559 -3.0467 -4.9683 15.4275 -7.8954 0.4336 -15.4929 -24.9040 20.0335 3.5590 -2.1535 11.2235 -3309.1628 -188.9963 -508.7962 107.8621 54.1398 97.5999 -27.0417 -49.1010 -29.6162 -729.4013 -704.3616 -125.4810 -77.6190 -8.3271 27.2412 0 -519.318679 8.354E-9 1.926E-5 5.8361177,-6.8630187,1.026901,1.6592228,2.4950453,-2.2651431 C01 [X(C10H15N1O1)] -0.5235544 -0.2393353 0.1974346 @ -0.000083390 0.000015273 0.000035121 0.000026460 -0.000000067 -0.000023903 -0.000057064 0.000001157 0.000011949 0.000092257 0.000001388 -0.000044708 0.000003297 -0.000014212 0.000021102 -0.000029757 0.000012450 0.000025426 0.000006587 0.000003779 -0.000007358 -0.000013970 -0.000000236 0.000017404 -0.000005400 0.000000337 -0.000001934 0.000014991 -0.000005482 -0.000005505 -0.000005840 0.000008624 -0.000012783 0.000011379 0.000004046 0.000006633 0.000002623 -0.000001152 0.000010922 -0.000010146 -0.000000892 0.000008502 -0.000011154 -0.000017278 0.000006116 0.000001671 -0.000008814 -0.000012340 0.000001395 -0.000007051 -0.000001387 0.000006446 0.000004874 -0.000012902 0.000015813 -0.000004922 -0.000014813 0.000014713 -0.000000948 -0.000015655 0.000006709 -0.000000493 0.000012021 0.000001897 -0.000003563 0.000000692 -0.000000119 -0.000006485 -0.000000601 0.000000770 0.000006317 0.000001585 0.000003631 -0.000002568 0.000000251 0.000003286 0.000010155 -0.000000960 0.000002913 0.000005764 -0.000002875 150.11309999999997 AuxInfo=1/0/N:6,12,10,11,8,9,4,5,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000296020 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:6,12,10,11,8,9,4,5,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28225.inp" -scrdir="/scratch/" chk=000296020-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296020 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 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 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 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| 0.000197 0.000047 0.062173 0.021421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.862917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.6512919792 150 348 150 45 45 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 0 150.11309999999997 AuxInfo=1/0/N:6,12,10,11,8,9,4,5,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.722620 0.000000 2.440030 1.483363 0.000000 1.467104 2.435765 1.540351 0.000000 1.459714 4.866120 3.768719 2.432240 0.000000 2.911707 2.549987 1.548093 2.555009 4.270408 0.000000 2.437717 6.140705 4.872649 3.765773 1.520113 5.107931 0.000000 3.760222 7.385328 6.195760 4.959432 2.537790 6.443760 1.418211 0.000000 2.758559 6.360780 4.944714 4.222895 2.559682 4.948261 1.414773 2.443403 0.000000 4.892332 8.597448 7.320621 6.207291 3.842167 7.431731 2.457930 1.411998 2.826275 0.000000 4.171531 7.736034 6.297614 5.636597 3.855908 6.179902 2.453212 2.819004 1.414487 2.443337 0.000000 5.061631 8.755389 7.368716 6.495438 4.362443 7.322866 2.842537 2.449435 2.454043 1.415107 1.413344 0.000000 2.660050 2.096442 1.106850 2.143377 4.020292 2.174833 4.941016 6.308802 4.814015 7.335939 6.098953 7.250958 0.000000 2.130060 2.633026 2.173743 1.109853 2.710540 3.508824 4.097960 5.173204 4.686441 6.461105 6.079190 6.850059 2.457693 0.000000 2.124985 2.713952 2.191482 1.115818 2.696055 2.833695 4.104723 5.135881 4.755126 6.443655 6.144667 6.876887 3.080402 1.805249 0.000000 2.117236 5.049035 4.106721 2.701241 1.114545 4.463113 2.172231 2.800989 3.323436 4.151741 4.519838 4.857096 4.613332 3.089990 2.482984 0.000000 2.115562 4.985241 4.086708 2.671102 1.115017 4.917940 2.171620 2.873857 3.254932 4.196425 4.466057 4.849317 4.222928 2.468622 3.030764 1.793983 0.000000 3.902668 2.838199 2.197109 3.515722 5.310102 1.105706 6.070598 7.436366 5.748478 8.355414 6.896159 8.123951 2.514801 4.348003 3.851373 5.560371 5.918093 0.000000 3.335413 2.817056 2.194311 2.838293 4.488321 1.108148 5.413444 6.639426 5.438413 7.681007 6.669910 7.698555 3.098386 3.847415 2.663941 4.401726 5.194415 1.792271 0.000000 2.543426 3.493549 2.198171 2.784724 3.856904 1.104002 4.403599 5.748019 4.051699 6.606320 5.197266 6.377682 2.535863 3.795343 3.162370 4.146123 4.654615 1.798191 1.788502 0.000000 4.134465 1.026742 2.111460 2.799297 5.165934 2.750129 6.497263 7.674581 6.821120 8.925610 8.204108 9.163383 2.980939 3.127974 2.653817 5.128004 5.362205 3.080426 2.597978 3.767807 0.000000 4.499726 1.024384 2.116977 3.334874 5.730601 2.968344 6.925071 8.218411 7.001885 9.379159 8.334848 9.435118 2.339630 3.463468 3.720781 6.001578 5.830819 2.872994 3.375582 3.938970 1.694071 0.000000 4.149154 7.541313 6.501444 5.115133 2.736965 6.869364 2.183434 1.098091 3.439937 2.175028 3.917080 3.441576 6.722753 5.211616 5.128824 2.696914 2.836562 7.917932 6.949071 6.304257 7.747068 8.437821 0.000000 2.344972 5.625625 4.165460 3.740017 2.751758 4.097537 2.163569 3.427906 1.093281 3.919455 2.189277 3.450310 3.939506 4.295961 4.408198 3.580753 3.472773 4.798964 4.729581 3.180104 6.149456 6.172366 4.334688 0.000000 5.876596 9.546269 8.315599 7.128083 4.712970 8.450909 3.448342 2.175975 3.922276 1.096015 3.438548 2.181354 8.364522 7.325671 7.286708 4.888166 4.958959 9.398898 8.640716 7.647089 9.836113 10.359214 2.499497 5.015425 0.000000 4.787954 8.131735 6.662143 6.229177 4.734059 6.412679 3.443211 3.915206 2.176377 3.438078 1.096211 2.178441 6.357505 6.720416 6.813214 5.439241 5.362693 6.983167 6.990560 5.376233 8.648029 8.627225 5.013285 2.521323 4.346732 0.000000 6.125461 9.797259 8.389955 7.569954 5.458323 8.279512 3.938435 3.443058 3.447822 2.182347 2.182297 1.095899 8.230920 7.928176 7.958804 5.931535 5.922990 9.030246 8.667723 7.293221 10.216530 10.448273 4.346380 4.359328 2.515253 2.513671 0.000000 C10H15NO 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 0 150.11309999999997 AuxInfo=1/0/N:6,12,10,11,8,9,4,5,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27ONCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s1;s3;s5;s7;s7;s8;s9;s10s11;s3;s4;s4;s5;s5;s6;s6;s6;s2;s2;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7260062 0.3478419 0.3188557 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= 5253 NPrTT= 26403 LenC2= 4814 LenP2D= 16297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.09D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.095023073728 -519.165946941295 -0.070923867567 -519.310209296019 -0.144262354724 -519.313951749344 -0.003742453325 -519.318324577546 -0.004372828202 -519.318653354999 -0.000328777454 -519.318666899565 -0.000013544565 -519.318670198424 -0.000003298859 -519.318710928834 -0.000040730411 -519.318711145590 -0.000000216756 -519.318711125018 0.000000020573 -519.318711165108 -0.000000040090 -519.318711167690 -0.000000002582 -519.318711167747 -0.000000000057 -519.318711167752 -0.000000000005 -519.318711168 15 5.165996396344e+02 -2.530344898374e+03 8.337752555927e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. 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= 11325 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= 5.63D-15 1.19D-09 XBig12= 2.08D+02 8.05D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 5.49D+01 2.06D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 2.50D-01 5.68D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 3.54D-05 8.51D-04. 40 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 7.62D-09 7.44D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 6.64D-13 7.62D-08. 1 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 3.56D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.867 -4.067 116.576 -3.849 -7.896 72.241 242.298 -8.030 221.640 -9.013 -24.980 114.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT948.300S 2018-04-18T00:20:01.000+02:00 -18.76026 -13.97287 -9.94603 -9.93479 -9.92842 -9.91030 -9.90111 -9.90043 -9.89894 -9.89863 -9.89341 -9.87557 -0.93235 -0.80287 -0.77005 -0.69819 -0.66830 -0.66418 -0.61951 -0.58826 -0.53998 -0.51858 -0.51669 -0.45725 -0.45312 -0.43176 -0.41697 -0.40443 -0.39088 -0.38077 -0.37652 -0.36633 -0.36353 -0.35409 -0.33397 -0.31161 -0.30834 -0.29758 -0.29364 -0.28912 -0.26332 -0.22008 -0.21469 -0.20047 -0.17817 -0.03226 -0.02752 0.04792 0.07218 0.09566 0.09912 0.10751 0.11925 0.12189 0.13113 0.13548 0.13985 0.14932 0.15484 0.16475 0.16781 0.17191 0.18321 0.19333 0.19533 0.20839 0.20998 0.21614 0.22492 0.23313 0.24550 0.25813 0.26618 0.28115 0.29043 0.29688 0.30845 0.32038 0.33306 0.34205 0.34865 0.35443 0.36400 0.36468 0.37404 0.38596 0.39931 0.40431 0.41173 0.41281 0.42872 0.43011 0.43845 0.44850 0.46542 0.48751 0.49818 0.50060 0.50758 0.52548 0.57769 0.61378 0.61726 0.63138 0.64180 0.66643 0.71202 0.73462 0.75077 0.84144 0.87521 0.88638 0.89933 0.91434 0.92425 0.93970 0.95301 0.97642 0.98195 0.99070 1.01985 1.03798 1.05409 1.06354 1.08988 1.11235 1.12026 1.14886 1.17557 1.20881 1.21782 1.26874 1.29919 1.33760 1.34355 1.39244 1.49239 1.78464 22.32552 22.50467 22.53734 22.56201 22.58011 22.62162 22.64630 22.66382 22.68723 22.78337 31.46779 41.54665 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 C C H H H H H H H H H H H H H H H -0.302289 -0.576438 -0.145065 -0.227829 -0.334195 -0.684869 0.380672 -0.380265 -0.411820 -0.227420 -0.217266 -0.242746 0.220118 0.223466 0.167961 0.201377 0.203840 0.208646 0.194173 0.245953 0.257374 0.276805 0.224899 0.272800 0.223382 0.223039 0.225696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.302289 -0.042259 0.075053 0.163599 0.071022 -0.036096 0.380672 -0.155366 -0.139020 -0.004038 0.005773 -0.017050 0.00000 5.04827082e-01 -1.76641103e-01 2.90084802e-01 1.56866875e+02 -4.06687420e+00 1.16576228e+02 -3.84931026e+00 -7.89587614e+00 7.22413134e+01 -5.7897 -0.0004 -0.0002 0.0005 7.0845 14.5894 19.6868 39.6721 70.4127 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 18.7963 39.6619 70.3239 81.7575 124.8819 185.3024 203.3261 210.6409 242.5615 252.7747 347.3869 393.1101 402.6229 442.5940 463.6421 499.5001 594.1872 616.8684 634.7917 702.2129 737.6827 798.6871 837.9999 855.5143 906.9505 915.0013 942.5413 955.2649 978.5295 989.5982 994.1824 1013.3617 1023.0228 1026.9773 1063.0201 1085.0936 1117.6293 1164.6086 1170.3039 1173.5649 1182.9034 1205.0970 1214.8634 1244.6019 1301.1567 1320.6421 1333.8041 1358.4044 1375.6475 1384.7609 1401.5576 1439.6105 1457.7015 1465.4885 1479.6461 1481.4507 1486.1169 1595.3498 1618.9507 1640.0306 2897.2841 2910.4750 2936.8302 2969.1604 2991.5595 3019.1604 3065.7619 3089.1626 3108.4764 3124.2017 3138.2938 3157.1388 3175.9570 3445.7813 3574.9140 3.0873 3.8469 4.0499 3.0500 2.3826 1.8438 1.5742 3.1578 1.1109 3.9032 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