Gaussian 09 GINC-KIMIK2020 CBGUSER 000245203 EM64L-G09RevD.01 22-Jan-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 279.1758095999998 0 1 AuxInfo=1/0/N:19,20,12,13,17,18,14,15,8,16,11,9,10,7,21,1,2,3,5,4,6/E:(5,6)(7,8)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,21.2/rA:33FFFNNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5s7;s4;s6s9;s5;s9;s10;s11;s11;;s14s16;s15s16;s12;s13s19;s1s2s3s16;s8;s8;s4;s5;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21322.inp" -scrdir="/scratch/" chk=000245203.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 000245203 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 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 21 7 9 24 8 11 25 7 10 8 22 23 10 12 13 14 15 19 26 20 27 17 28 18 29 17 18 21 30 31 20 32 33 1.3442 1.3466 1.3456 1.421 1.4063 1.0051 1.4782 1.4052 1.0229 1.345 1.4089 1.4996 1.1176 1.1239 1.4402 1.4072 1.4098 1.4139 1.4197 1.3838 1.0853 1.3829 1.0888 1.3921 1.0877 1.3866 1.0881 1.4017 1.4091 1.4941 1.0932 1.0939 1.4219 1.0903 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 7 9 8 8 11 7 4 4 6 5 5 5 7 7 22 4 4 10 6 6 9 5 5 14 9 9 19 10 10 20 11 11 17 11 11 18 17 17 18 14 14 16 15 15 16 12 12 20 13 13 19 1 1 1 2 2 3 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 24 24 11 25 25 10 6 8 8 7 22 23 22 23 23 10 12 12 9 13 13 14 15 15 19 26 26 20 27 27 17 28 28 18 29 29 18 21 21 16 30 30 16 31 31 20 32 32 19 33 33 2 3 16 3 16 16 106.3528 127.128 126.42 120.7914 113.399 116.6307 106.0462 112.1891 122.8501 124.9574 112.9878 110.4983 107.7534 110.5599 109.0153 105.7147 105.8721 132.4395 121.6878 109.5367 130.5267 119.9366 122.0376 118.4117 119.4406 116.8671 121.1266 122.0064 117.7551 119.7958 122.4491 119.9487 120.4752 119.5173 119.8552 120.3063 119.8346 119.559 121.6319 118.8087 120.5726 118.7874 120.6399 120.6151 119.4143 119.97 121.9481 119.7349 118.3169 121.8051 119.8787 118.3162 103.2435 103.3409 116.4655 103.4471 114.2357 114.4833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 9 9 24 24 7 7 24 24 11 11 11 25 25 25 8 8 25 25 10 10 7 7 4 4 4 6 6 6 4 4 12 12 4 4 10 10 6 6 9 9 5 5 15 15 5 5 14 14 9 9 26 26 10 10 27 27 11 11 28 28 11 11 29 29 18 18 21 21 17 17 21 21 17 17 17 18 18 18 12 12 32 32 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 7 7 10 10 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 20 20 20 20 6 8 6 8 10 12 10 12 7 22 23 7 22 23 14 15 14 15 4 8 9 13 5 22 23 5 22 23 6 13 6 13 19 26 19 26 20 27 20 27 17 28 17 28 18 29 18 29 20 32 20 32 19 33 19 33 16 30 16 30 16 31 16 31 14 30 14 30 15 31 15 31 1 2 3 1 2 3 13 33 13 33 0.426 179.7903 176.9699 -3.6658 -0.543 179.755 -177.1187 3.1793 -78.6639 45.7984 160.8421 67.0681 -168.4696 -53.4259 -22.2427 161.5954 -166.9266 16.9115 -0.1106 -179.4591 -0.2448 179.8171 66.4375 -57.9912 -173.7911 -114.2806 121.2907 5.4907 0.5008 -179.5536 -179.7577 0.188 179.5431 -0.4537 -0.1201 179.8831 179.7973 -0.2061 -0.1353 179.8613 -175.4308 1.7665 0.6927 177.8901 175.7681 -3.5089 -0.496 -179.773 0.0086 -179.9913 -179.9945 0.0055 0.0269 -179.9764 -179.9695 0.0272 -0.9331 179.1233 -178.1574 1.8989 0.5359 -179.7453 179.8163 -0.4649 0.9631 -179.0943 -179.2499 0.6927 -0.7645 179.5183 179.4425 -0.2746 0.282 120.5968 -120.3766 -179.9294 -59.6147 59.4119 0.0385 -179.9582 -179.9615 0.0417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9430 LenP2D= 30497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.91D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00138 0.00440 0.00825 0.01221 0.01350 0.01438 0.01717 0.01736 0.01763 0.01918 0.01962 0.01970 0.02027 0.02047 0.02067 0.02089 0.02120 0.02128 0.02148 0.02158 0.02199 0.02254 0.02390 0.02850 0.04174 0.05365 0.06459 0.10041 0.10294 0.11659 0.13932 0.15339 0.15804 0.15851 0.15990 0.15992 0.16000 0.16001 0.16008 0.16019 0.16160 0.20049 0.21873 0.21986 0.22297 0.22634 0.22699 0.23035 0.23174 0.23869 0.24064 0.24752 0.24991 0.25220 0.25676 0.28042 0.29880 0.31397 0.32495 0.32898 0.34393 0.34749 0.34782 0.34872 0.34962 0.35036 0.35054 0.35321 0.35384 0.35737 0.38335 0.39777 0.40283 0.40953 0.41464 0.41621 0.42071 0.43011 0.43755 0.44217 0.44388 0.44558 0.44865 0.46028 0.47041 0.47170 0.47551 0.48269 0.49747 0.51439 0.53502 0.54345 RFO step: Lambda=-1.49713957D-07. 1 2 0.00091887 0.00000043 0.00000066 0.00000056 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 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.67965 2.71168 2.68082 2.65187 2.65289 1.92871 2.77495 2.62893 1.92786 2.53829 2.67706 2.85755 2.09139 2.08310 2.71763 2.66483 2.67077 2.70417 2.70461 2.66731 2.06905 2.66446 2.06753 2.65704 2.06809 2.64618 2.07197 2.67241 2.68160 2.81779 2.06881 2.06831 2.69565 2.07027 2.06985 1.87552 2.19151 2.21557 2.18383 2.03945 2.05043 1.83455 1.96371 2.15090 2.16851 1.99496 1.90523 1.91083 1.93355 1.85776 1.85589 1.82820 2.31783 2.13715 1.92275 2.26604 2.09435 2.13678 2.08363 2.06276 2.03548 2.13449 2.11321 2.05751 2.10039 2.12529 2.10217 2.10733 2.07330 2.11044 2.08443 2.08830 2.08204 2.10242 2.09780 2.10732 2.08551 2.09033 2.10160 2.09043 2.09107 2.12274 2.08085 2.07959 2.11913 2.08641 2.07764 1.83232 1.86391 1.97325 1.83160 1.97891 1.97143 0.00224 3.13169 3.10930 -0.04444 -0.00746 3.13223 -3.11390 0.02579 -1.48357 0.69265 2.71767 1.50632 -2.60064 -0.57563 -0.06121 3.08704 -3.05023 0.09801 0.00413 -3.12517 -0.00895 -3.14008 0.80857 -1.35254 2.92016 -2.34660 1.77548 -0.23501 0.01025 -3.14062 -3.12968 0.00264 3.14068 0.00008 -0.00310 3.13948 3.12987 -0.01194 -0.00039 3.14099 -3.13093 -0.01940 0.00409 3.11562 3.13878 0.00249 0.00355 -3.13273 0.00146 -3.13977 -3.14111 0.00085 -0.00121 3.14044 3.14061 -0.00093 -0.00815 3.12481 -3.12027 0.01269 -0.00719 -3.13506 3.12908 0.00121 0.00452 -3.12842 -3.09078 0.05946 0.00315 3.13101 3.09858 -0.05674 -0.52104 1.56209 -2.64025 2.66726 -1.53280 0.54805 0.00068 -3.14097 -3.14129 0.00025 0.00014 -0.00021 0.00011 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00008 0.00014 0.00004 0.00000 -0.00001 -0.00015 -0.00016 -0.00002 -0.00002 0.00004 0.00006 0.00001 0.00004 0.00001 -0.00002 -0.00002 0.00006 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00011 -0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 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-0.00012 -0.00021 -0.00005 -0.00013 -0.00028 -0.00035 0.00009 0.00019 0.00032 0.00041 -0.00046 -0.00035 -0.00036 -0.00068 -0.00057 -0.00058 0.00001 0.00005 -0.00003 0.00002 0.00026 -0.00047 0.00014 0.00012 -0.00004 -0.00001 0.00009 0.00011 0.00003 -0.00008 0.00001 -0.00005 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00006 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00005 -0.00011 -0.00002 0.00004 -0.00002 -0.00013 0.00015 -0.00006 -0.00006 -0.00002 -0.00009 0.00020 0.00003 0.00002 0.00003 -0.00005 -0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00011 0.00010 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00014 0.00006 0.00021 -0.00008 -0.00025 -0.00007 -0.00034 -0.00017 0.00058 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0.00004 -0.00001 -0.00021 0.00022 -0.00004 -0.00006 0.00009 -0.00007 0.00012 -0.00002 0.00004 0.00004 -0.00008 -0.00003 -0.00003 0.00006 0.00002 0.00008 -0.00010 0.00003 0.00003 -0.00006 -0.00001 0.00001 -0.00001 0.00007 -0.00001 -0.00005 0.00004 0.00000 -0.00004 -0.00010 0.00006 0.00004 0.00005 0.00000 -0.00005 0.00005 -0.00014 0.00009 0.00002 -0.00005 0.00004 -0.00003 -0.00002 0.00004 0.00000 -0.00005 -0.00018 -0.00002 0.00033 -0.00007 0.00000 -0.00013 -0.00032 -0.00045 0.00046 0.00025 0.00079 0.00057 -0.00039 -0.00057 -0.00058 -0.00060 -0.00078 -0.00078 0.00051 0.00063 0.00073 0.00085 -0.00047 -0.00033 0.00076 0.00014 0.00083 0.00101 0.00101 0.00069 0.00086 0.00086 -0.00077 -0.00021 -0.00058 -0.00002 0.00041 0.00015 0.00016 -0.00010 0.00057 0.00046 -0.00011 -0.00022 0.00027 0.00050 0.00015 0.00038 -0.00013 -0.00029 -0.00002 -0.00017 -0.00018 -0.00018 0.00008 0.00009 0.00009 0.00002 0.00021 0.00014 -0.00011 0.00007 -0.00034 -0.00016 -0.00015 -0.00025 0.00001 -0.00010 -0.00006 -0.00023 -0.00012 -0.00030 0.00019 0.00029 0.00025 0.00036 -0.00172 -0.00161 -0.00145 -0.00178 -0.00167 -0.00151 0.00005 0.00013 0.00005 0.00012 2.68005 2.71113 2.68110 2.65203 2.65286 1.92869 2.77490 2.62888 1.92788 2.53819 2.67711 2.85756 2.09137 2.08314 2.71764 2.66482 2.67074 2.70420 2.70461 2.66733 2.06904 2.66448 2.06752 2.65696 2.06809 2.64617 2.07198 2.67242 2.68162 2.81775 2.06880 2.06832 2.69562 2.07027 2.06984 1.87549 2.19152 2.21559 2.18378 2.03938 2.05053 1.83459 1.96370 2.15070 2.16872 1.99492 1.90517 1.91092 1.93348 1.85788 1.85587 1.82824 2.31787 2.13708 1.92272 2.26602 2.09441 2.13680 2.08371 2.06266 2.03552 2.13452 2.11315 2.05751 2.10040 2.12528 2.10224 2.10732 2.07325 2.11048 2.08444 2.08826 2.08193 2.10248 2.09784 2.10737 2.08551 2.09028 2.10166 2.09029 2.09116 2.12276 2.08080 2.07963 2.11910 2.08640 2.07769 1.83232 1.86386 1.97307 1.83158 1.97924 1.97136 0.00224 3.13156 3.10898 -0.04489 -0.00699 3.13247 -3.11311 0.02636 -1.48396 0.69208 2.71708 1.50572 -2.60142 -0.57641 -0.06070 3.08767 -3.04950 0.09886 0.00366 -3.12551 -0.00818 -3.13994 0.80941 -1.35153 2.92116 -2.34591 1.77634 -0.23415 0.00948 -3.14083 -3.13026 0.00261 3.14110 0.00023 -0.00293 3.13938 3.13044 -0.01148 -0.00049 3.14077 -3.13067 -0.01889 0.00423 3.11600 3.13864 0.00220 0.00354 -3.13290 0.00128 -3.13994 -3.14103 0.00094 -0.00112 3.14046 3.14081 -0.00080 -0.00826 3.12488 -3.12061 0.01253 -0.00734 -3.13532 3.12909 0.00111 0.00447 -3.12865 -3.09091 0.05916 0.00333 3.13130 3.09883 -0.05638 -0.52276 1.56048 -2.64170 2.66548 -1.53447 0.54654 0.00073 -3.14084 -3.14123 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000023 0.003852 0.000919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.060116e-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 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 21 7 9 24 8 11 25 7 10 8 22 23 10 12 13 14 15 19 26 20 27 17 28 18 29 17 18 21 30 31 20 32 33 1.418 1.435 1.4186 1.4033 1.4039 1.0206 1.4684 1.3912 1.0202 1.3432 1.4166 1.5122 1.1067 1.1023 1.4381 1.4102 1.4133 1.431 1.4312 1.4115 1.0949 1.41 1.0941 1.406 1.0944 1.4003 1.0964 1.4142 1.419 1.4911 1.0948 1.0945 1.4265 1.0955 1.0953 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 7 7 9 8 8 11 7 4 4 6 5 5 5 7 7 22 4 4 10 6 6 9 5 5 14 9 9 19 10 10 20 11 11 17 11 11 18 17 17 18 14 14 16 15 15 16 12 12 20 13 13 19 1 1 1 2 2 3 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 24 24 11 25 25 10 6 8 8 7 22 23 22 23 23 10 12 12 9 13 13 14 15 15 19 26 26 20 27 27 17 28 28 18 29 29 18 21 21 16 30 30 16 31 31 20 32 32 19 33 33 2 3 16 3 16 16 107.4595 125.5644 126.943 125.124 116.8521 117.4812 105.1117 112.5121 123.2376 124.2464 114.3029 109.1619 109.4822 110.7843 106.4421 106.3347 104.748 132.8021 122.4499 110.1654 129.8347 119.9973 122.4286 119.383 118.1874 116.6247 122.2975 121.0778 117.8868 120.3433 121.7699 120.4454 120.7413 118.7915 120.9196 119.4292 119.6505 119.2919 120.4596 120.1951 120.7405 119.4908 119.7669 120.4131 119.7731 119.8092 121.6241 119.224 119.1519 121.4171 119.5427 119.0402 104.984 106.7944 113.059 104.9429 113.3833 112.9548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 9 9 24 24 7 7 24 24 11 11 11 25 25 25 8 8 25 25 10 10 7 7 4 4 4 6 6 6 4 4 12 12 4 4 10 10 6 6 9 9 5 5 15 15 5 5 14 14 9 9 26 26 10 10 27 27 11 11 28 28 11 11 29 29 18 18 21 21 17 17 21 21 17 17 17 18 18 18 12 12 32 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 7 7 10 10 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 20 20 20 6 8 6 8 10 12 10 12 7 22 23 7 22 23 14 15 14 15 4 8 9 13 5 22 23 5 22 23 6 13 6 13 19 26 19 26 20 27 20 27 17 28 17 28 18 29 18 29 20 32 20 32 19 33 19 33 16 30 16 30 16 31 16 31 14 30 14 30 15 31 15 31 1 2 3 1 2 3 13 33 13 0.1285 179.4325 178.1498 -2.5462 -0.4271 179.4635 -178.4132 1.4774 -85.0023 39.686 155.7107 86.3057 -149.0059 -32.9812 -3.5068 176.8742 -174.7654 5.6156 0.2365 -179.0593 -0.5126 -179.9134 46.3278 -77.4946 167.3128 -134.45 101.7276 -13.465 0.5873 -179.944 -179.3176 0.1511 179.9479 0.0046 -0.1775 179.8792 179.3285 -0.6841 -0.0221 179.9653 -179.3892 -1.1113 0.2341 178.512 179.8388 0.1428 0.2037 -179.4924 0.0834 -179.8954 -179.9725 0.0487 -0.0692 179.9338 179.9436 -0.0534 -0.4672 179.0384 -178.7783 0.7273 -0.4121 -179.6259 179.2833 0.0694 0.2592 -179.245 -177.0887 3.4071 0.1803 179.3938 177.5353 -3.2511 -29.8534 89.501 -151.2751 152.8228 -87.8229 31.401 0.0388 -179.9642 -179.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 279.1758095999998 AuxInfo=1/0/N:19,20,12,13,17,18,14,15,8,16,11,9,10,7,21,1,2,3,5,4,6/E:(5,6)(7,8)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,21.2/rA:33FFFNNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5s7;s4;s6s9;s5;s9;s10;s11;s11;;s14s16;s15s16;s12;s13s19;s1s2s3s16;s8;s8;s4;s5;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.109426 0.000000 2.110079 2.113483 0.000000 6.782794 6.715602 7.515384 0.000000 6.447687 6.375827 6.357651 3.176103 0.000000 8.823415 8.684081 9.272558 2.296087 3.522687 0.000000 7.529388 7.506388 8.004884 1.421011 2.483018 1.345023 0.000000 7.159971 7.322148 7.420488 2.565121 1.478236 2.523722 1.499587 0.000000 7.848059 7.616117 8.654086 1.406260 4.386119 2.327257 2.263204 3.704948 0.000000 9.019657 8.767084 9.652467 2.271445 4.527546 1.408882 2.200369 3.660460 1.440179 0.000000 5.065945 4.999009 5.008045 3.340951 1.405180 4.456143 3.233269 2.507269 4.646558 5.181664 0.000000 8.116174 7.785405 9.099831 2.574578 5.629592 3.660824 3.655789 5.058116 1.407182 2.486639 5.672821 0.000000 10.277508 9.926039 10.938926 3.608241 5.863911 2.560016 3.586332 5.005970 2.467388 1.409772 6.548554 2.882997 0.000000 4.220176 4.660260 4.669453 3.349876 2.466115 4.914902 3.575281 2.951473 4.721825 5.495368 1.413946 5.609230 6.888354 0.000000 4.842393 4.293721 4.302563 4.337803 2.426575 5.449001 4.352381 3.772461 5.488187 6.063011 1.419650 6.361169 7.345138 2.447023 0.000000 2.414408 2.386919 2.389432 5.133929 4.214008 6.905649 5.634312 5.164387 6.308836 7.278944 2.811006 6.864936 8.585391 2.426395 2.428647 0.000000 2.828285 3.487564 3.488356 4.337841 3.726310 6.164159 4.834696 4.338464 5.604504 6.574918 2.429484 6.244257 7.926247 1.392078 2.806893 1.401651 0.000000 3.691784 2.988147 2.990411 5.128180 3.695699 6.588720 5.424707 4.924834 6.253252 7.046556 2.428552 6.917153 8.316988 2.805057 1.386585 1.409121 2.428777 0.000000 9.467750 9.045801 10.424385 3.748663 6.699344 4.177570 4.565364 6.048067 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3.254929 2.162643 2.859332 2.175955 3.247765 2.849254 2.983571 4.548113 2.670795 3.853455 4.413705 3.575563 4.519018 4.334579 4.959136 5.623070 3.166308 3.866627 0.000000 7.106180 6.889502 6.790170 3.628265 1.020180 3.952022 3.012753 2.133171 4.784613 4.916858 2.070258 5.975977 6.208676 3.371718 2.588968 4.786772 4.531181 3.983564 7.050387 7.149706 6.252891 2.967861 2.365842 3.602698 0.000000 8.059896 7.103630 8.753355 2.950909 5.795230 4.539563 4.246376 5.515488 2.199389 3.497263 5.753755 1.094892 3.996406 5.466361 6.499818 6.694039 5.978775 6.925286 2.187823 3.472236 7.536070 5.856136 6.330032 2.981431 6.255067 0.000000 11.544649 11.121599 12.112189 4.430700 6.467032 2.877101 4.114894 5.401377 3.464685 2.181008 7.419537 3.995623 1.094090 7.618741 8.513170 9.742329 8.819160 9.592193 3.473105 2.193050 11.033564 5.928806 5.322226 5.428042 6.626955 5.090491 0.000000 4.857828 5.339523 5.791694 3.049889 2.746436 4.433160 3.186646 2.697729 4.336298 5.002125 2.201455 5.269383 6.363984 1.094384 3.458081 3.432563 2.157972 3.921313 6.553081 7.015425 4.679055 2.135333 3.713648 2.537091 3.753866 5.238211 7.043616 0.000000 5.804217 5.329909 4.870949 4.978533 2.664972 6.048846 4.918022 4.132501 6.197265 6.749697 2.189215 7.089967 8.062904 3.451428 1.096439 3.437870 3.916333 2.163817 8.330508 8.755773 4.685298 4.633755 4.627690 4.474026 2.375581 7.014572 8.652013 4.371548 0.000000 2.522000 3.396418 4.029023 4.909244 4.634674 6.739886 5.467231 5.060641 6.056850 7.056191 3.451121 6.574862 8.359931 2.165877 3.914640 2.176167 1.094769 3.437992 7.943617 8.730464 2.734985 4.561447 6.078435 4.042031 5.494695 6.136501 9.178568 2.472100 5.010998 0.000000 4.039163 3.369375 2.531313 6.291152 4.598445 7.900121 6.630241 5.956075 7.501071 8.386911 3.452696 8.103577 9.716319 3.921797 2.163531 2.180777 3.437260 1.094501 9.459868 10.180200 2.734913 6.142449 6.684371 5.467828 4.681174 7.702806 10.465460 5.015715 2.486209 4.343448 0.000000 10.546731 9.584335 11.255470 4.713695 7.672003 5.307965 5.634904 7.114389 3.400233 3.909989 7.933465 2.168503 3.453889 7.755764 8.749691 9.175385 8.411248 9.323810 1.095539 2.181185 10.047568 7.529217 7.674970 5.145686 8.008018 2.511605 4.364946 7.380590 9.126666 8.542828 10.084924 0.000000 12.034148 11.305996 12.694755 5.256433 7.938217 4.712007 5.594038 7.079123 3.886778 3.415699 8.591229 3.456024 2.170413 8.605731 9.565226 10.433179 9.562914 10.423137 2.179781 1.095315 11.527699 7.564621 7.298803 6.051546 8.160947 4.359606 2.526190 8.089385 9.797952 9.793139 11.244131 2.491835 0.000000 0.6711219 0.1185941 0.1067702 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9330 LenP2D= 30125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.05D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1041.02872576314 -1041.06397133930 -0.035245576163 -1041.27166571576 -0.207694376461 -1041.29704187424 -0.025376158476 -1041.34132277618 -0.044280901939 -1041.34442018946 -0.003097413278 -1041.34467971367 -0.000259524217 -1041.34471598417 -0.000036270501 -1041.34471886131 -0.000002877140 -1041.34467675842 0.000042102891 -1041.34467707685 -0.000000318427 -1041.34467700444 0.000000072416 -1041.34467731728 -0.000000312843 -1041.34467732604 -0.000000008765 -1041.34467732687 -0.000000000829 -1041.34467732702 -0.000000000147 -1041.34467732701 0.000000000008 -1041.34467733 17 1.037431176184e+03 -5.554150041957e+03 1.917470263079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.03641245e-01 -4.96987544e-01 -7.32551801e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005322596 0.025063864 -0.067931136 -0.025574950 0.043406005 0.057030710 0.060990688 -0.041068487 0.018813315 -0.021867615 -0.016707593 0.004983145 -0.001935081 0.009793641 -0.005661246 0.003244896 -0.004890426 -0.000870018 -0.005313767 0.008508500 -0.001960709 0.000590264 -0.017854038 -0.007472526 0.000735494 -0.002744163 -0.000421983 0.011156965 0.004320392 -0.002355097 -0.008099054 -0.018645666 0.005662549 0.018618260 -0.003473895 -0.004591588 0.006459143 -0.018069683 -0.001985387 -0.004151386 -0.002624892 -0.002543849 -0.001458373 -0.001409119 -0.000598469 0.004426303 0.004776389 -0.003082956 0.003880872 0.008417461 -0.007173129 0.007117031 0.004765449 0.008593099 -0.017503928 0.005232956 0.004502452 -0.009585464 0.015440501 0.002727401 -0.026612735 -0.024870177 -0.005780402 -0.000823994 -0.002616364 0.008735422 0.000489430 0.013772915 0.000892384 0.012330303 0.005539316 -0.002141132 0.002637382 -0.001046387 0.000730354 0.002797063 0.006368801 -0.000519920 -0.002565086 -0.002599642 0.000603299 -0.000924655 0.000289611 -0.003799891 -0.001473108 -0.003333822 0.003546946 0.001768902 0.001832088 0.000097607 0.000712261 0.000649525 0.000745462 -0.000866776 0.003554256 0.000288527 -0.003876689 0.000222684 0.000936767 0.067931136 0.015122376 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.36756648354 -1041.36762510610 -0.000058622555 -1041.36762491281 0.000000193285 -1041.36762545230 -0.000000539485 -1041.36762549502 -0.000000042721 -1041.36762550405 -0.000000009029 -1041.36762550430 -0.000000000253 -1041.36762550433 -0.000000000029 -1041.36762550433 0.000000000005 -1041.36762550 9 1.036494742450e+03 -5.505819838895e+03 1.893977885844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 O O O O O O O O O O O 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13102 0.86125 1.02993 0.91251 1.38226 1.39400 1.13416 0.49008 0.48469 0.35075 1.13104 0.86125 1.03066 0.91359 1.39210 1.16613 1.34533 0.49640 0.36444 0.47456 1.13102 0.86125 1.02998 0.91247 1.18638 1.39438 1.32938 0.37614 0.48804 0.46163 1.15915 0.83108 0.82790 0.74548 0.99501 0.98612 1.13971 0.18601 0.14232 0.44354 1.15905 0.83126 0.81047 0.73670 1.02521 1.08653 1.01515 0.22390 0.29602 0.20626 1.15982 0.83024 0.88922 0.76778 0.92395 1.09326 0.88841 -0.04651 0.26294 0.29865 1.17442 0.81411 0.77683 0.29309 0.91125 0.80850 0.82207 -0.03348 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AuxInfo=1/0/N:19,20,12,13,17,18,14,15,8,16,11,9,10,7,21,1,2,3,5,4,6/E:(5,6)(7,8)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,21.2/rA:33FFFNNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5s7;s4;s6s9;s5;s9;s10;s11;s11;;s14s16;s15s16;s12;s13s19;s1s2s3s16;s8;s8;s4;s5;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000245203 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12F3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.1758095999998 0 1 AuxInfo=1/0/N:19,20,12,13,17,18,14,15,8,16,11,9,10,7,21,1,2,3,5,4,6/E:(5,6)(7,8)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,21.2/rA:33FFFNNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5s7;s4;s6s9;s5;s9;s10;s11;s11;;s14s16;s15s16;s12;s13s19;s1s2s3s16;s8;s8;s4;s5;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22594.inp" -scrdir="/scratch/" chk=000245203-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 000245203 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 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000190 0.000061 0.057574 0.012657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.898695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.9795554816 234 552 234 75 75 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 33 33 33 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 0 0 0 0 0 279.1758095999998 AuxInfo=1/0/N:19,20,12,13,17,18,14,15,8,16,11,9,10,7,21,1,2,3,5,4,6/E:(5,6)(7,8)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,21.2/rA:33FFFNNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5s7;s4;s6s9;s5;s9;s10;s11;s11;;s14s16;s15s16;s12;s13s19;s1s2s3s16;s8;s8;s4;s5;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263191 0.000000 2.277220 2.263061 0.000000 7.158791 6.742302 7.711694 0.000000 6.448386 6.406934 6.430657 3.053925 0.000000 9.073487 8.869253 9.554406 2.284053 3.654557 0.000000 7.756146 7.591309 8.219981 1.403312 2.504130 1.343208 0.000000 7.220620 7.345690 7.566550 2.565559 1.468442 2.525244 1.512151 0.000000 8.295820 7.715468 8.903105 1.403851 4.350739 2.340864 2.263234 3.717603 0.000000 9.382457 8.952952 9.947281 2.250963 4.603498 1.416639 2.191625 3.663747 1.438106 0.000000 5.085708 5.057335 5.082314 3.395595 1.391171 4.660588 3.358536 2.538185 4.775397 5.379054 0.000000 8.671315 7.859295 9.339387 2.578684 5.559941 3.680784 3.657574 5.071070 1.410168 2.496595 5.777395 0.000000 10.689197 10.178838 11.283280 3.595143 5.975846 2.563080 3.579730 5.009666 2.469397 1.413313 6.781815 2.901546 0.000000 4.229342 4.532576 4.843313 3.383700 2.473488 4.946507 3.615395 3.004311 4.739235 5.509804 1.430985 5.611876 6.902805 0.000000 4.842335 4.518353 4.223085 4.501442 2.436713 5.843427 4.591052 3.823923 5.798688 6.486721 1.431221 6.655530 7.851227 2.455797 0.000000 2.427034 2.445591 2.426090 5.342021 4.244870 7.168385 5.829852 5.248051 6.584609 7.578224 2.854086 7.150627 8.933467 2.451453 2.446702 0.000000 2.840046 3.302626 3.689154 4.459461 3.747502 6.256099 4.929916 4.409570 5.715272 6.668830 2.462468 6.351108 8.025074 1.406047 2.819936 1.414181 0.000000 3.697635 3.288342 2.843011 5.348161 3.721920 6.978497 5.676564 4.999328 6.610007 7.486277 2.463496 7.278571 8.843522 2.827317 1.400297 1.419042 2.444844 0.000000 10.061834 9.224997 10.742312 3.772531 6.713423 4.213048 4.587913 6.083456 2.401011 2.814765 7.079471 1.411483 2.473798 6.963755 7.972408 8.560290 7.747139 8.653520 0.000000 10.975538 10.280331 11.624282 4.162684 6.887976 3.785445 4.558923 6.059535 2.791786 2.418588 7.505746 2.477620 1.409969 7.513361 8.491410 9.348375 8.477245 9.343695 1.426478 0.000000 1.418007 1.434959 1.418630 6.603679 5.735100 8.551491 7.221500 6.710550 7.755124 8.854531 4.344403 8.142671 10.170740 3.815765 3.809367 1.491113 2.522154 2.522997 9.547878 10.461240 0.000000 6.813499 7.251789 7.429809 3.012113 2.109033 3.138490 2.167747 1.106718 4.185282 4.207925 2.735839 5.480431 5.533682 2.729131 4.125260 5.111869 4.082459 5.117339 6.524192 6.547288 6.512968 0.000000 8.178122 8.350833 8.416735 3.412049 2.109780 2.593073 2.108397 1.102328 4.352278 3.946014 3.388415 5.753526 5.148413 4.013022 4.527280 6.177302 5.409425 5.797304 6.603853 6.354692 7.655891 1.768100 0.000000 6.202249 5.724148 6.759034 1.020630 2.940330 3.254929 2.162644 2.859333 2.175955 3.247765 2.849254 2.983571 4.548112 2.670795 3.853456 4.413705 3.575563 4.519018 4.334579 4.959135 5.623071 3.166309 3.866628 0.000000 7.106180 6.889501 6.790170 3.628266 1.020180 3.952022 3.012753 2.133172 4.784613 4.916858 2.070258 5.975977 6.208676 3.371718 2.588968 4.786772 4.531181 3.983564 7.050387 7.149706 6.252891 2.967862 2.365842 3.602699 0.000000 8.059896 7.103630 8.753356 2.950909 5.795230 4.539563 4.246376 5.515489 2.199388 3.497263 5.753755 1.094892 3.996405 5.466362 6.499818 6.694040 5.978776 6.925286 2.187823 3.472236 7.536071 5.856136 6.330032 2.981430 6.255068 0.000000 11.544649 11.121599 12.112189 4.430700 6.467032 2.877101 4.114894 5.401377 3.464686 2.181009 7.419537 3.995623 1.094090 7.618741 8.513171 9.742330 8.819160 9.592194 3.473105 2.193049 11.033565 5.928806 5.322227 5.428042 6.626956 5.090491 0.000000 4.857828 5.339523 5.791694 3.049889 2.746436 4.433161 3.186646 2.697729 4.336298 5.002125 2.201455 5.269383 6.363984 1.094384 3.458081 3.432563 2.157972 3.921313 6.553081 7.015426 4.679055 2.135333 3.713648 2.537092 3.753866 5.238212 7.043617 0.000000 5.804216 5.329909 4.870949 4.978533 2.664972 6.048846 4.918022 4.132501 6.197266 6.749696 2.189216 7.089967 8.062904 3.451428 1.096439 3.437870 3.916333 2.163817 8.330508 8.755773 4.685299 4.633756 4.627690 4.474027 2.375581 7.014573 8.652013 4.371548 0.000000 2.522000 3.396418 4.029023 4.909243 4.634673 6.739885 5.467230 5.060641 6.056850 7.056190 3.451120 6.574862 8.359930 2.165876 3.914639 2.176167 1.094768 3.437992 7.943616 8.730463 2.734985 4.561447 6.078435 4.042030 5.494695 6.136501 9.178567 2.472100 5.010997 0.000000 4.039162 3.369375 2.531313 6.291152 4.598445 7.900121 6.630240 5.956075 7.501071 8.386910 3.452696 8.103576 9.716318 3.921796 2.163530 2.180777 3.437260 1.094501 9.459867 10.180199 2.734913 6.142449 6.684371 5.467828 4.681173 7.702806 10.465460 5.015714 2.486208 4.343447 0.000000 10.546730 9.584334 11.255470 4.713695 7.672002 5.307965 5.634904 7.114389 3.400232 3.909989 7.933464 2.168503 3.453888 7.755764 8.749691 9.175384 8.411248 9.323809 1.095539 2.181186 10.047568 7.529217 7.674970 5.145686 8.008018 2.511604 4.364946 7.380590 9.126666 8.542827 10.084923 0.000000 12.034148 11.305996 12.694756 5.256433 7.938217 4.712006 5.594038 7.079123 3.886778 3.415700 8.591229 3.456024 2.170413 8.605731 9.565226 10.433179 9.562915 10.423138 2.179782 1.095315 11.527700 7.564622 7.298804 6.051547 8.160948 4.359606 2.526190 8.089385 9.797952 9.793138 11.244131 2.491836 0.000000 C15H12F3N3 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 0 0 0 0 0 279.1758095999998 AuxInfo=1/0/N:19,20,12,13,17,18,14,15,8,16,11,9,10,7,21,1,2,3,5,4,6/E:(5,6)(7,8)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,21.2/rA:33FFFNNN2C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s4s6;s5s7;s4;s6s9;s5;s9;s10;s11;s11;;s14s16;s15s16;s12;s13s19;s1s2s3s16;s8;s8;s4;s5;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6711219 0.1185941 0.1067702 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= 11325 NPrTT= 59130 LenC2= 9330 LenP2D= 30125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.05D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1041.05008545432 -1041.06379923480 -0.013713780488 -1041.31058466943 -0.246785434624 -1041.32593893158 -0.015354262157 -1041.36377404931 -0.037835117729 -1041.36750040989 -0.003726360581 -1041.36770434410 -0.000203934208 -1041.36773603202 -0.000031687920 -1041.36774068065 -0.000004648626 -1041.36759930530 0.000141375346 -1041.36759960183 -0.000000296524 -1041.36759962013 -0.000000018307 -1041.36760004432 -0.000000424185 -1041.36760005468 -0.000000010363 -1041.36760005630 -0.000000001623 -1041.36760005647 -0.000000000164 -1041.36760005646 0.000000000010 -1041.36760005646 -0.000000000006 -1041.36760006 18 1.036494900770e+03 -5.505820244825e+03 1.893978188516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500076. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 5.60D+02 1.34D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.40D+02 2.09D+00. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.68D-01 7.14D-02. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 5.07D-04 1.78D-03. 84 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.01D-07 3.54D-05. 18 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 9.79D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.57D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 501 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.644 -5.782 178.429 4.143 1.996 116.128 471.167 -48.993 371.250 9.953 8.754 220.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2450.100S 2018-01-22T18:05:28.000+01:00 -24.29959 -24.29917 -24.28952 -14.06195 -14.04876 -13.99839 -10.14618 -9.98478 -9.98116 -9.97127 -9.95379 -9.94088 -9.93971 -9.93835 -9.93446 -9.93147 -9.93114 -9.91929 -9.91300 -9.91056 -9.90859 -1.17922 -1.10777 -1.09640 -0.94677 -0.89141 -0.81563 -0.80539 -0.77599 -0.73517 -0.70968 -0.69795 -0.68125 -0.65789 -0.62826 -0.58905 -0.57800 -0.57208 -0.55396 -0.54942 -0.51968 -0.51460 -0.50601 -0.50379 -0.49919 -0.47693 -0.45320 -0.44050 -0.42779 -0.41712 -0.41016 -0.40508 -0.40053 -0.39574 -0.38963 -0.38791 -0.38222 -0.38167 -0.37217 -0.36691 -0.35237 -0.34953 -0.33661 -0.33585 -0.33115 -0.32901 -0.32053 -0.30777 -0.29699 -0.27988 -0.25689 -0.22997 -0.21693 -0.21010 -0.20346 -0.06934 -0.06642 -0.05849 -0.02500 -0.00363 0.03189 0.03596 0.04085 0.04653 0.05674 0.06939 0.08115 0.09884 0.10545 0.10860 0.11287 0.12036 0.12726 0.12967 0.13564 0.13711 0.14640 0.15014 0.16027 0.16840 0.17474 0.17958 0.18982 0.19402 0.21333 0.21713 0.22951 0.23294 0.24933 0.25632 0.26208 0.26778 0.26986 0.27617 0.28359 0.29115 0.29888 0.30636 0.31291 0.31763 0.32416 0.32732 0.33407 0.33774 0.34733 0.35396 0.35677 0.35862 0.36591 0.36864 0.37176 0.37786 0.38000 0.38668 0.38718 0.39802 0.40452 0.40794 0.41050 0.41251 0.41855 0.42558 0.43399 0.44388 0.46080 0.46333 0.46617 0.49156 0.49562 0.50310 0.50865 0.54916 0.58156 0.58926 0.59730 0.60346 0.61135 0.61751 0.62015 0.62194 0.64693 0.64894 0.67251 0.67733 0.68933 0.70329 0.72130 0.74744 0.76909 0.78040 0.78706 0.81140 0.83166 0.86278 0.87434 0.89106 0.89841 0.90801 0.91311 0.92396 0.93715 0.94084 0.94852 0.96288 0.96523 0.99207 0.99809 1.01739 1.02459 1.03101 1.05150 1.07883 1.09075 1.10023 1.12751 1.13510 1.15236 1.15909 1.17904 1.19267 1.19835 1.23356 1.26990 1.31345 1.35099 1.42331 1.44913 1.45402 1.48726 1.51393 1.79793 1.84627 2.17676 22.22127 22.32380 22.40456 22.45521 22.53093 22.53620 22.54772 22.56762 22.59241 22.61007 22.63256 22.66418 22.69606 22.75249 22.76509 31.48068 31.50553 31.55854 52.91496 52.93414 53.06370 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 29 30 31 32 33 F F F N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.170648 -0.175486 -0.170664 -0.456279 -0.390668 -0.067827 0.176349 -0.539087 0.289664 0.004554 0.473728 -0.369941 -0.341045 -0.371111 -0.418294 0.284764 -0.364969 -0.315798 -0.210802 -0.231376 0.252429 0.241425 0.277350 0.340076 0.304547 0.237352 0.249345 0.257049 0.229894 0.261024 0.260705 0.226248 0.227490 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F N N N C C C C C C C C C C C C C C C -0.170648 -0.175486 -0.170664 -0.116203 -0.086121 -0.067827 0.176349 -0.020312 0.289664 0.004554 0.473728 -0.132588 -0.091699 -0.114062 -0.188400 0.284764 -0.103945 -0.055094 0.015446 -0.003886 0.252429 0.00000 8.93539846e-01 -6.96105966e-01 -3.91234766e-01 2.69644407e+02 -5.78232217e+00 1.78428963e+02 4.14315403e+00 1.99631709e+00 1.16128470e+02 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