Gaussian 09 GINC-KIMIK2030 CBGUSER 000220319 EM64L-G09RevD.01 6-Dec-2017 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 212.16259999999988 0 1 AuxInfo=1/0/N:13,16,11,12,14,15,6,7,8,9,17,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5;s5;s1s4;s6;s7;s11s12;s8;s9;s14s15;s3s10;s6;s7;s8;s9;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21524.inp" -scrdir="/scratch/" chk=000220319.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 000220319 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 16 14 14 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 15.9949146 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 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 2 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 (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 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 10 3 5 27 17 6 7 10 8 9 11 18 12 19 14 20 15 21 17 13 22 13 23 24 16 25 16 26 28 29 1.2148 1.3446 1.4345 1.0256 1.3064 1.4011 1.405 1.4922 1.4095 1.4067 1.3984 1.0905 1.3961 1.0925 1.396 1.0865 1.3949 1.0913 1.498 1.3983 1.0885 1.3995 1.0886 1.0894 1.3982 1.0902 1.3995 1.0905 1.0875 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 5 2 6 6 7 2 2 8 4 4 11 4 4 12 5 5 14 5 5 15 1 1 4 6 6 13 7 7 13 11 11 12 8 8 16 9 9 16 14 14 15 3 3 10 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 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 5 27 27 17 7 10 10 8 9 9 11 18 18 12 19 19 14 20 20 15 21 21 4 17 17 13 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 28 28 10 29 29 118.9172 122.8484 118.1329 119.8292 119.9128 122.1397 117.9305 116.9185 122.2769 120.8031 119.8597 120.3472 119.7931 120.0283 119.4613 120.5094 119.0005 121.1836 119.8159 119.0418 120.3858 120.5721 121.681 118.2454 120.0736 120.1329 119.8245 120.0426 119.9482 119.9649 120.0863 120.1124 119.9714 119.916 120.6458 119.4528 119.9013 120.6948 119.4543 119.851 119.814 120.1109 120.075 119.4745 127.5074 112.9317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 27 3 3 27 27 2 2 7 7 10 10 6 6 10 10 6 6 7 7 2 2 9 9 2 2 8 8 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 1 1 4 4 6 6 22 22 7 7 23 23 8 8 25 25 9 9 26 26 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 3 3 5 5 5 5 17 17 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 8 9 8 9 10 29 11 18 11 18 12 19 12 19 1 17 1 17 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 16 25 16 25 16 26 16 26 3 29 3 29 12 24 12 24 11 24 11 24 15 28 15 28 14 28 14 28 -178.1741 -1.9103 179.0701 -1.3778 2.6293 -177.8187 178.0533 1.6886 0.5082 -179.3967 178.9749 -0.93 -0.8902 178.7589 -179.4207 0.2283 -145.1229 34.8284 33.3729 -146.6759 179.4738 -0.526 -0.0853 179.9149 -179.4808 0.7083 0.0542 -179.7567 0.1331 -179.9067 -179.9614 -0.0013 0.6284 -179.6508 -179.0169 0.7039 0.0437 -179.99 -179.9565 0.0098 0.019 -179.929 179.8296 -0.1185 -155.7288 21.1404 24.3183 -158.8125 -0.3963 179.768 179.6436 -0.1921 0.014 179.8498 -179.7065 0.1293 0.028 179.9629 -179.9381 -0.0032 -0.0601 -179.9949 179.8877 -0.0471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7081 LenP2D= 23369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.54D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00815 0.01189 0.01505 0.01715 0.01776 0.01997 0.02040 0.02052 0.02057 0.02077 0.02085 0.02096 0.02103 0.02105 0.02107 0.02110 0.02113 0.02119 0.02120 0.02128 0.02129 0.02140 0.02700 0.03460 0.04706 0.14732 0.15803 0.15923 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16020 0.16070 0.21602 0.21845 0.22000 0.22005 0.22009 0.22071 0.23348 0.23643 0.24152 0.24672 0.24969 0.26374 0.30864 0.32845 0.33874 0.34538 0.34658 0.34689 0.34765 0.34803 0.34890 0.34976 0.35017 0.35122 0.35203 0.39171 0.40900 0.41192 0.41588 0.41706 0.43391 0.43908 0.44669 0.45195 0.45648 0.45857 0.45894 0.46034 0.46592 0.47900 0.58031 0.65158 0.80083 RFO step: Lambda=-2.80945187D-08. 1 2 3 0.00203612 0.00000200 0.00000000 0.00000120 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 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.42008 2.56248 2.67607 1.95064 2.50321 2.68709 2.68944 2.84167 2.68239 2.68139 2.66817 2.06383 2.66109 2.06939 2.66499 2.07422 2.66342 2.06531 2.79612 2.67230 2.07086 2.67599 2.07037 2.07113 2.67272 2.07005 2.67558 2.07053 2.06886 2.09311 2.12179 2.10106 2.06029 2.06545 2.07661 2.16933 2.03657 2.06552 2.11860 2.09905 2.09729 2.08843 2.09745 2.10672 2.05957 2.11687 2.09001 2.09721 2.09597 2.08110 2.08292 2.11911 2.09580 2.02568 2.16167 2.10186 2.08877 2.09255 2.09415 2.09354 2.09549 2.08965 2.09655 2.09697 2.10189 2.08432 2.09698 2.11113 2.08039 2.09166 2.08319 2.09951 2.10048 2.17233 2.13717 1.97233 -3.11269 0.01798 -3.08555 0.06055 0.06672 -3.07036 3.10206 0.02021 0.00092 -3.13463 3.10183 -0.03373 -0.01056 3.12361 -3.11453 0.01964 -2.85372 0.29715 0.24803 -2.88428 -3.13994 0.00441 -0.00281 3.14154 -3.14124 0.01161 0.00495 -3.12538 0.00847 -3.13008 -3.13919 0.00545 0.01079 -3.13438 -3.12313 0.01489 -0.00122 -3.14132 3.13762 -0.00248 -0.00313 -3.13938 3.12696 -0.00929 -2.97882 0.10801 0.15384 -3.04252 -0.00831 3.13893 3.13023 -0.00571 -0.00131 3.13464 -3.13932 -0.00337 0.00303 3.14158 -3.14006 -0.00151 -0.00084 -3.13939 3.13538 -0.00316 0.00004 0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 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 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 -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 0.00006 0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00009 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00007 -0.00012 0.00005 -0.00006 -0.00001 0.00004 -0.00003 0.00002 0.00003 -0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00005 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00006 0.00006 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00010 -0.00006 -0.00002 -0.00002 0.00015 0.00011 0.00018 -0.00006 0.00001 0.00031 -0.00011 -0.00013 -0.00021 0.00010 0.00002 0.00015 0.00014 -0.00006 -0.00007 -0.00131 -0.00123 -0.00109 -0.00101 0.00005 0.00006 -0.00002 -0.00001 -0.00004 -0.00004 0.00003 0.00002 0.00002 -0.00002 0.00010 0.00006 -0.00006 -0.00008 -0.00005 -0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00046 -0.00007 -0.00054 -0.00015 0.00006 -0.00002 0.00011 0.00003 -0.00004 0.00004 -0.00003 0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00006 -0.00009 0.00000 0.00004 0.00001 -0.00001 0.00007 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00007 0.00001 0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00009 0.00010 -0.00024 -0.00024 -0.00044 -0.00058 -0.00045 -0.00059 -0.00018 -0.00035 0.00018 0.00016 0.00004 0.00003 -0.00016 -0.00007 -0.00003 0.00006 -0.00024 -0.00061 -0.00037 -0.00074 -0.00009 -0.00013 0.00005 0.00001 0.00008 0.00006 -0.00007 -0.00009 -0.00009 -0.00001 -0.00008 0.00000 0.00006 0.00008 -0.00004 -0.00001 0.00004 -0.00003 0.00008 0.00001 0.00000 0.00002 0.00002 0.00004 -0.00061 -0.00046 -0.00026 -0.00010 -0.00001 0.00008 -0.00009 0.00000 0.00003 -0.00006 0.00000 -0.00009 -0.00011 -0.00004 -0.00004 0.00003 0.00009 0.00002 0.00006 0.00000 0.00009 0.00010 -0.00014 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00006 -0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00005 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00012 0.00008 -0.00006 -0.00002 0.00006 -0.00003 0.00006 0.00001 -0.00007 0.00000 -0.00003 0.00004 0.00003 -0.00005 0.00003 0.00003 -0.00005 0.00001 0.00003 -0.00005 0.00002 -0.00008 -0.00004 0.00012 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00003 0.00010 -0.00015 0.00007 -0.00026 -0.00008 -0.00033 -0.00041 -0.00051 -0.00059 0.00013 -0.00046 0.00005 -0.00004 0.00014 0.00005 -0.00001 0.00007 -0.00009 -0.00002 -0.00155 -0.00184 -0.00146 -0.00175 -0.00004 -0.00007 0.00003 0.00000 0.00003 0.00002 -0.00004 -0.00006 -0.00007 -0.00004 0.00002 0.00006 -0.00001 0.00001 -0.00009 -0.00007 0.00003 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00107 -0.00053 -0.00080 -0.00025 0.00005 0.00006 0.00002 0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00008 -0.00003 -0.00003 0.00003 0.00007 0.00002 0.00006 0.00001 2.42017 2.56258 2.67592 1.95065 2.50325 2.68710 2.68943 2.84169 2.68239 2.68145 2.66813 2.06382 2.66107 2.06939 2.66495 2.07423 2.66337 2.06531 2.79609 2.67229 2.07086 2.67598 2.07036 2.07113 2.67271 2.07004 2.67555 2.07053 2.06885 2.09312 2.12183 2.10093 2.06037 2.06539 2.07659 2.16939 2.03654 2.06558 2.11862 2.09899 2.09729 2.08840 2.09748 2.10675 2.05952 2.11689 2.09004 2.09716 2.09598 2.08112 2.08288 2.11913 2.09573 2.02564 2.16179 2.10189 2.08876 2.09253 2.09414 2.09355 2.09549 2.08964 2.09655 2.09698 2.10189 2.08432 2.09697 2.11114 2.08034 2.09169 2.08318 2.09949 2.10051 2.17243 2.13703 1.97241 -3.11295 0.01789 -3.08589 0.06014 0.06621 -3.07095 3.10219 0.01974 0.00097 -3.13468 3.10196 -0.03368 -0.01057 3.12368 -3.11463 0.01962 -2.85527 0.29531 0.24657 -2.88603 -3.13998 0.00434 -0.00277 3.14155 -3.14121 0.01163 0.00491 -3.12544 0.00840 -3.13011 -3.13917 0.00550 0.01078 -3.13437 -3.12322 0.01481 -0.00119 -3.14134 3.13768 -0.00248 -0.00314 -3.13938 3.12697 -0.00927 -2.97989 0.10748 0.15304 -3.04277 -0.00826 3.13900 3.13025 -0.00568 -0.00132 3.13461 -3.13935 -0.00341 0.00295 3.14155 -3.14009 -0.00149 -0.00077 -3.13937 3.13544 -0.00316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.009604 0.002036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.610168e-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 R28 R29 R30 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 10 3 5 27 17 6 7 10 8 9 11 18 12 19 14 20 15 21 17 13 22 13 23 24 16 25 16 26 28 29 1.2807 1.356 1.4161 1.0322 1.3246 1.4219 1.4232 1.5037 1.4195 1.4189 1.4119 1.0921 1.4082 1.0951 1.4102 1.0976 1.4094 1.0929 1.4796 1.4141 1.0959 1.4161 1.0956 1.096 1.4143 1.0954 1.4159 1.0957 1.0948 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 5 2 6 6 7 2 2 8 4 4 11 4 4 12 5 5 14 5 5 15 1 1 4 6 6 13 7 7 13 11 11 12 8 8 16 9 9 16 14 14 15 3 3 10 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 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 5 27 27 17 7 10 10 8 9 9 11 18 18 12 19 19 14 20 20 15 21 21 4 17 17 13 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 28 28 10 29 29 121.5694 120.3816 118.0461 118.3416 118.9812 124.2936 116.6869 118.3456 121.3871 120.2668 120.1659 119.6582 120.175 120.7064 118.0045 121.2877 119.7485 120.1611 120.0901 119.238 119.3427 121.416 120.0807 116.0628 123.8545 120.4279 119.6775 119.8944 119.9861 119.9508 120.0628 119.728 120.1235 120.1477 120.4292 119.4228 120.148 120.9588 119.1974 119.8431 119.358 120.2931 120.3487 124.4656 122.4509 113.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 27 3 3 27 27 2 2 7 7 10 10 6 6 10 10 6 6 7 7 2 2 9 9 2 2 8 8 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 1 1 4 4 6 6 22 22 7 7 23 23 8 8 25 25 9 9 26 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 3 3 5 5 5 5 17 17 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 17 17 8 9 8 9 10 29 11 18 11 18 12 19 12 19 1 17 1 17 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 16 25 16 25 16 26 16 26 3 29 3 29 12 24 12 24 11 24 11 24 15 28 15 28 14 28 14 -178.344 1.0299 -176.7892 3.4692 3.8228 -175.9188 177.735 1.1577 0.0528 -179.6012 177.7215 -1.9325 -0.6051 178.9695 -178.4495 1.1251 -163.5062 17.0253 14.2113 -165.2572 -179.9055 0.2526 -0.1609 179.9972 -179.9797 0.6654 0.2836 -179.0713 0.4853 -179.3402 -179.8624 0.312 0.6184 -179.5866 -178.9421 0.8529 -0.0699 -179.9845 179.7722 -0.1424 -0.1792 -179.8734 179.1619 -0.5323 -170.6737 6.1887 8.8143 -174.3233 -0.4759 179.8475 179.3492 -0.3273 -0.0749 179.6015 -179.8696 -0.1932 0.1739 179.9994 -179.9122 -0.0867 -0.0481 -179.8736 179.6441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:13,16,11,12,14,15,6,7,8,9,17,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5;s5;s1s4;s6;s7;s11s12;s8;s9;s14s15;s3s10;s6;s7;s8;s9;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.597991 0.000000 3.468748 1.344610 0.000000 2.367776 4.271003 2.937305 0.000000 5.837203 1.434496 2.393975 5.105127 0.000000 3.571687 4.185396 3.015340 1.401051 4.783539 0.000000 2.870704 5.471648 4.132700 1.405030 6.210598 2.429070 0.000000 7.007106 2.423921 3.651932 6.470546 1.409545 6.128638 7.601676 0.000000 6.154867 2.488288 2.836017 4.928389 1.406659 4.453689 5.861059 2.448712 0.000000 1.214782 3.668534 2.424083 1.492197 4.814413 2.532584 2.482910 6.059632 5.035109 0.000000 4.743017 5.327571 4.233453 2.422719 5.664641 1.398445 2.797993 7.001679 5.032822 3.806615 0.000000 4.242057 6.382507 5.085658 2.426228 6.905637 2.802440 1.396132 8.314777 6.305422 3.773720 2.424317 0.000000 5.011860 6.320630 5.126218 2.797944 6.666097 2.423641 2.420469 8.046393 5.936103 4.289348 1.398264 1.399513 0.000000 8.234315 3.706027 4.809341 7.463486 2.417369 6.998640 8.517522 1.396017 2.806721 7.231041 7.677320 9.075993 8.692461 0.000000 7.529732 3.746717 4.229191 6.189743 2.414439 5.607978 7.026278 2.805639 1.394910 6.405937 5.959081 7.302079 6.810325 2.420591 0.000000 8.467843 4.225685 5.046432 7.350806 2.792265 6.784371 8.274545 2.427721 2.428420 7.385164 7.231929 8.637602 8.155540 1.398226 1.399457 0.000000 2.332798 2.293905 1.306355 2.590519 3.595990 3.080960 3.785000 4.717470 4.142049 1.497967 4.451576 4.962364 5.231069 5.974409 5.535371 6.321139 0.000000 3.873326 3.572888 2.615979 2.167022 4.184313 1.090499 3.420172 5.436786 4.043662 2.764764 2.158770 3.892925 3.410020 6.345724 5.215697 6.259174 2.808080 0.000000 2.617543 5.897070 4.580418 2.162813 6.735883 3.415379 1.092545 8.091564 6.494925 2.666722 3.890413 2.166012 3.414479 9.064537 7.689344 8.895239 4.046881 4.318479 0.000000 7.108712 2.644782 3.985011 6.899610 2.180229 6.653798 8.088426 1.086545 3.437950 6.277280 7.655509 8.924207 8.730622 2.153562 3.892146 3.408951 4.830755 5.899444 8.504115 0.000000 5.520012 2.738219 2.532941 4.039282 2.173155 3.571578 4.872319 3.437512 1.091306 4.371545 4.064822 5.238020 4.880518 3.898020 2.164544 3.419233 3.765741 3.362591 5.555900 4.341993 0.000000 5.680852 5.661039 4.744384 3.408621 5.817899 2.157465 3.886496 7.064542 5.109064 4.686777 1.088515 3.410703 2.159628 7.612674 5.866440 7.093499 5.118639 2.481648 4.978888 7.761908 4.241481 0.000000 4.926525 7.348708 6.051783 3.413077 7.846858 3.891079 2.156988 9.254905 7.193489 4.639209 3.410920 1.088641 2.161323 9.979942 8.128155 9.484920 5.894654 4.981561 2.494566 9.880956 6.114437 4.309930 0.000000 6.079141 7.254016 6.113383 3.887357 7.470056 3.410246 3.407082 8.823655 6.611275 5.378695 2.159616 2.160149 1.089416 9.353498 7.329626 8.692976 6.295648 4.307983 4.314567 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0.000000 5.942809 1.416113 2.419661 5.351857 0.000000 3.713260 4.278934 3.008963 1.421948 4.876765 0.000000 2.805013 5.795635 4.447062 1.423190 6.722462 2.451217 0.000000 7.063439 2.434953 3.690168 6.712231 1.419458 6.274316 8.088857 0.000000 6.380729 2.472198 2.866470 5.247572 1.418929 4.472462 6.550979 2.461413 0.000000 1.280651 3.700568 2.482416 1.503746 4.900350 2.587028 2.491793 6.125581 5.196245 0.000000 4.857376 5.547017 4.338267 2.456269 5.943524 1.411935 2.821125 7.338584 5.271662 3.864841 0.000000 4.206406 6.782244 5.432555 2.460735 7.527521 2.831453 1.408186 8.934629 7.115562 3.802930 2.447657 0.000000 5.060714 6.680828 5.391831 2.842695 7.194799 2.452696 2.445714 8.607160 6.563940 4.343690 1.414122 1.416075 0.000000 8.352470 3.727908 4.864902 7.762469 2.447493 7.146211 9.125598 1.410250 2.834397 7.343278 8.045938 9.840499 9.359439 0.000000 7.785189 3.747112 4.274027 6.544115 2.439970 5.639475 7.802957 2.822800 1.409422 6.590667 6.230685 8.234809 7.535703 2.443056 0.000000 8.676962 4.246647 5.107938 7.699566 2.830932 6.885103 9.009397 2.451441 2.458497 7.551532 7.572159 9.538929 8.893296 1.414341 1.415855 0.000000 2.344031 2.301926 1.324643 2.632419 3.613784 3.149821 3.866942 4.735332 4.189301 1.479642 4.556144 5.077123 5.359779 6.016319 5.596208 6.384839 0.000000 4.070198 3.452262 2.334670 2.179810 3.923150 1.092133 3.441867 5.296455 3.532842 2.825127 2.176346 3.923585 3.442008 6.140737 4.712568 5.906524 2.844665 0.000000 2.430227 6.221327 4.922532 2.165228 7.282956 3.432876 1.095072 8.594898 7.271494 2.639838 3.915845 2.187205 3.447117 9.717003 8.575292 9.717737 4.096532 4.332479 0.000000 7.072607 2.659969 4.013524 7.086313 2.187528 6.826523 8.455278 1.097631 3.455993 6.286477 7.999519 9.423038 9.225016 2.178474 3.920429 3.445473 4.823187 5.883715 8.848723 0.000000 5.797747 2.704222 2.542014 4.372464 2.174322 3.504821 5.615158 3.445991 1.092914 4.557524 4.224241 6.085514 5.495535 3.927139 2.187868 3.455283 3.810424 2.651174 6.401958 4.351095 0.000000 5.829841 5.830203 4.770738 3.447104 5.985292 2.174077 3.916933 7.327626 5.123912 4.755928 1.095851 3.440942 2.178382 7.866661 5.882430 7.241384 5.226119 2.503480 5.011581 8.087521 4.106548 0.000000 4.847345 7.810518 6.459282 3.451695 8.583622 3.927046 2.173435 9.988662 8.171760 4.665045 3.441554 1.095595 2.181739 10.901165 9.275838 10.590109 6.017022 5.019178 2.523952 10.459788 7.134902 4.347668 0.000000 6.128382 7.653932 6.398633 3.938690 8.061308 3.444922 3.439234 9.464505 7.306467 5.439417 2.180965 2.182983 1.095997 10.121242 8.152972 9.540735 6.437767 4.346432 4.356786 10.141616 6.227420 2.510348 2.515357 0.000000 9.232275 4.602422 5.823558 8.784783 3.437693 8.207417 10.155897 2.169458 3.929811 8.281740 9.127688 10.907363 10.444939 1.095425 3.438944 2.180951 6.903878 7.193702 10.711266 2.498693 5.022513 8.942327 11.967844 11.211649 0.000000 8.308339 4.633756 4.934522 6.799039 3.430740 5.757062 7.961161 3.918467 2.166477 7.070946 6.104280 8.210111 7.371578 3.436880 1.095675 2.179244 6.248345 4.921656 8.812236 5.016097 2.513721 5.610350 9.217463 7.859358 4.346615 0.000000 4.705816 1.032232 2.078481 4.998314 2.108427 5.057220 6.317255 2.598484 3.386828 4.001373 6.390586 7.424263 7.459467 4.003235 4.546517 4.803243 2.522054 4.297496 6.596817 2.375071 3.726151 6.746435 8.416661 8.471877 4.695998 5.509563 0.000000 9.748689 5.341416 6.181395 8.684139 3.925724 7.798717 9.967891 3.443559 3.448918 8.606978 8.374023 10.418082 9.691598 2.181982 2.183941 1.094794 7.468217 6.834528 10.710705 4.349693 4.360653 7.945809 11.458376 10.264521 2.516743 2.514257 5.880180 0.000000 2.481415 2.575825 2.134494 3.563242 3.990580 4.221086 4.654572 4.859353 4.852071 2.167312 5.626380 5.957228 6.367586 6.232310 6.223291 6.821199 1.107628 3.909957 4.670977 4.694066 4.665337 6.311246 6.827555 7.456369 7.000335 6.990557 2.326330 7.915922 0.000000 0.9569922 0.2124709 0.1756784 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6976 LenP2D= 22969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.07D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.127267930819 -723.740403672440 0.386864258379 -724.202567755554 -0.462164083114 -724.389588122963 -0.187020367409 -724.401732655621 -0.012144532658 -724.413832094621 -0.012099439000 -724.414906760220 -0.001074665599 -724.415112456039 -0.000205695820 -724.415130065901 -0.000017609861 -724.415134190101 -0.000004124201 -724.415134284737 -0.000000094635 -724.415134084483 0.000000200253 -724.415134500732 -0.000000416248 -724.415134507083 -0.000000006351 -724.415134553423 -0.000000046340 -724.415134556052 -0.000000002629 -724.415134556134 -0.000000000082 -724.415134556155 -0.000000000022 -724.415134556142 0.000000000013 -724.415134556 19 7.215418504860e+02 -3.774574162930e+03 1.284571842013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40834961e+00 7.39606002e-01 -1.78625175e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 7 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 -0.049966152 -0.068761199 -0.007271421 0.012955398 0.014646942 0.013363449 0.003826095 0.003794886 -0.001969809 0.005202634 -0.007339869 0.001209104 -0.007008887 -0.016198285 -0.013437038 0.007789182 0.004475495 -0.005655433 -0.005624460 -0.007505949 0.003227315 -0.001468122 -0.000137951 0.000161116 -0.012842981 -0.001050602 0.000996683 0.050079411 0.054958447 0.001658408 0.003526670 0.007740838 -0.004820175 -0.007152243 -0.002083482 0.006405326 -0.004335237 0.009926060 0.004300911 0.011051278 -0.002007478 -0.003337762 -0.001724048 0.006572098 0.005778333 0.007856806 0.007366119 0.004962179 -0.022515500 0.000165857 0.000135417 0.001652160 -0.000438997 -0.001327183 0.000349391 -0.002220903 -0.000281994 0.000616574 -0.005476442 -0.004729016 -0.001598499 -0.001815058 -0.001211521 0.001227082 0.004386162 -0.001809684 -0.003250232 -0.000033084 0.003469544 -0.001686170 0.003898848 0.001622682 0.003623480 -0.000463361 -0.000920530 -0.001234716 0.002307557 0.002171968 -0.000115434 -0.003456678 -0.002820411 0.003750317 0.002996142 0.001952645 0.007016202 -0.004246116 -0.001823101 0.068761199 0.013489056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.426418699567 -724.426452526669 -0.000033827103 -724.426452346045 0.000000180625 -724.426452664723 -0.000000318679 -724.426452703024 -0.000000038301 -724.426452713253 -0.000000010230 -724.426452713844 -0.000000000591 -724.426452713884 -0.000000000040 -724.426452713897 -0.000000000013 -724.426452714 9 7.207910727019e+02 -3.736731001507e+03 1.266031145662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.745087 -14.085876 -14.067560 -9.986102 -9.968490 -9.946167 -9.923622 -9.921264 -9.919210 -9.918273 -9.915848 -9.914244 -9.913714 -9.910014 -9.909185 -9.909143 -9.906523 -0.970428 -0.936995 -0.817034 -0.779436 -0.768017 -0.695347 -0.690719 -0.678998 -0.675422 -0.627731 -0.582148 -0.564975 -0.551057 -0.545331 -0.519519 -0.498845 -0.491235 -0.452580 -0.444723 -0.420080 -0.410744 -0.406405 -0.403161 -0.398489 -0.388336 -0.379713 -0.374254 -0.359046 -0.353144 -0.333177 -0.331100 -0.318940 -0.315303 -0.313504 -0.300721 -0.265037 -0.254711 -0.239911 -0.230068 -0.228326 -0.201389 -0.197396 -0.111680 -0.056189 -0.050232 -0.038986 -0.028953 0.023998 0.034657 0.082243 0.088990 0.092179 0.098424 0.108810 0.120076 0.122385 0.131134 0.135662 0.138433 0.144261 0.157129 0.165904 0.173808 0.192585 0.198271 0.206332 0.210537 0.214671 0.218306 0.230480 0.250272 0.255482 0.265203 0.268336 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0.04635 0.05256 -0.00419 -0.01076 -0.12528 0.04635 -0.03547 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13255 0.85914 0.97557 0.87509 1.25341 1.10479 0.99802 0.38958 0.28945 0.36802 1.15915 0.83107 0.82756 0.76189 0.91635 1.03541 1.14202 0.10061 0.25453 0.39476 1.15985 0.83017 0.89959 0.75604 0.85451 1.11244 0.91264 -0.06405 0.22855 0.26397 1.17438 0.81391 0.75583 0.45038 0.90094 0.89780 0.80094 -0.10059 -0.15716 0.17624 1.17440 0.81413 0.77053 0.28014 0.87530 0.86147 0.83733 -0.11979 -0.06180 0.08616 1.17440 0.81396 0.75652 0.56511 0.93352 0.90525 0.76596 0.16981 0.00513 0.22835 1.17441 0.81402 0.75602 0.55795 0.89278 0.95072 0.75826 0.09399 0.15792 0.19057 1.17433 0.81417 0.74750 0.54086 0.90039 0.89671 0.83233 0.06447 0.20414 0.23863 1.17434 0.81414 0.75157 0.53477 0.95399 0.86240 0.81154 0.14404 0.11456 0.19770 1.17459 0.81382 0.78963 0.37988 0.89521 0.86245 0.72268 0.04140 0.05324 0.16425 1.17441 0.81413 0.75402 0.52634 0.89657 0.93088 0.77960 0.01778 0.13819 0.21079 1.17441 0.81415 0.75462 0.53130 0.91874 0.90656 0.78211 0.16481 -0.04116 0.22673 1.17445 0.81414 0.75906 0.52988 0.89984 0.92586 0.76739 0.05211 0.08650 0.21972 1.17443 0.81417 0.75784 0.51531 0.93419 0.87001 0.79706 0.11650 0.03794 0.17223 1.17443 0.81414 0.75709 0.52642 0.91128 0.88816 0.80023 -0.05730 0.16208 0.21491 1.17440 0.81420 0.75424 0.52901 0.92192 0.87927 0.80635 0.07973 0.11094 0.18716 1.17435 0.81407 0.76170 0.53564 0.89342 0.88128 0.83216 0.06497 0.20465 0.23085 0.51279 0.22178 0.51002 0.21453 0.51421 0.26338 0.51138 0.21903 0.51596 0.25642 0.51571 0.25395 0.51577 0.25411 0.51553 0.25560 0.51536 0.25560 0.49281 0.22526 0.51522 0.25238 0.50779 0.26241 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 O N N 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 -0.245636 -0.423342 0.046297 0.287325 0.482126 -0.318019 -0.346638 -0.413544 -0.359046 0.102846 -0.242705 -0.232275 -0.228961 -0.189670 -0.191441 -0.257223 -0.393097 0.265432 0.275445 0.222407 0.269594 0.227621 0.230342 0.230117 0.228869 0.229043 0.281925 0.232407 0.229801 0.00000 1.50034463e+00 7.03730559e-01 6.33015298e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8135 1.7887 0.1609 4.2152 -87.1460 -95.8749 -101.3604 -13.2471 -9.9954 5.1113 7.6477 -1.0811 -6.5666 -13.2471 -9.9954 5.1113 47.7384 29.7795 31.7584 39.7144 31.6749 35.6470 9.6103 -5.7720 25.2217 26.0156 -5626.4655 -1271.2850 -374.7615 -196.1611 -105.4529 -274.3083 -203.4732 118.4972 -222.5653 -1252.2216 -1179.4778 -265.5857 -3.0987 -12.1394 -71.9684 0 -724.4264527 7.261E-9 1.643E-5 5.6859016,-0.8037945,-4.8821071,-9.8489041,-7.4313577,3.8000927 C01 [X(C14H12N2O1)] 1.5003446 0.7037306 0.0633015 @ -0.000033211 -0.000022382 -0.000018967 0.000069219 0.000025126 0.000014566 -0.000028458 0.000028056 0.000000366 -0.000017716 0.000007214 0.000002230 -0.000026459 -0.000052597 -0.000022825 -0.000003139 0.000000908 0.000003251 0.000009175 0.000004604 -0.000010604 0.000010771 0.000016231 0.000010884 0.000014075 0.000036332 0.000015926 0.000049314 0.000017835 0.000030154 0.000004417 -0.000011149 0.000002153 -0.000002389 0.000001649 0.000000977 0.000001309 -0.000003067 0.000000440 -0.000005269 -0.000002056 -0.000005699 -0.000000618 -0.000013249 -0.000008313 -0.000005371 0.000001842 0.000008651 -0.000038894 -0.000030388 -0.000009978 0.000004173 -0.000000798 0.000000831 -0.000000399 -0.000001217 -0.000002561 -0.000001564 -0.000001313 0.000000045 -0.000002579 -0.000004471 -0.000002493 -0.000000974 0.000000498 0.000002541 0.000002923 -0.000001643 -0.000000338 0.000001485 -0.000002097 -0.000000197 -0.000001687 0.000001161 0.000001291 -0.000004457 -0.000002319 0.000002758 -0.000007582 0.000000622 -0.000008302 0.000000055 -0.000004094 0.000001289 0.000013848 0.000010759 -0.000008076 212.16259999999988 AuxInfo=1/0/N:13,16,11,12,14,15,6,7,8,9,17,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5;s5;s1s4;s6;s7;s11s12;s8;s9;s14s15;s3s10;s6;s7;s8;s9;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000220319 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:13,16,11,12,14,15,6,7,8,9,17,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5;s5;s1s4;s6;s7;s11s12;s8;s9;s14s15;s3s10;s6;s7;s8;s9;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20455.inp" -scrdir="/scratch/" chk=000220319-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 000220319 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 16 14 14 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 15.9949146 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 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 2 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 (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| 0.000105 0.000033 0.049440 0.014706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.120494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.4823262509 194 456 194 59 59 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 29 29 29 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 0 212.16259999999988 AuxInfo=1/0/N:13,16,11,12,14,15,6,7,8,9,17,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5;s5;s1s4;s6;s7;s11s12;s8;s9;s14s15;s3s10;s6;s7;s8;s9;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.636169 0.000000 3.576410 1.356006 0.000000 2.414910 4.430170 3.076227 0.000000 5.942809 1.416114 2.419661 5.351857 0.000000 3.713261 4.278935 3.008963 1.421948 4.876765 0.000000 2.805015 5.795635 4.447062 1.423190 6.722463 2.451217 0.000000 7.063439 2.434953 3.690168 6.712231 1.419458 6.274316 8.088857 0.000000 6.380729 2.472198 2.866470 5.247573 1.418929 4.472462 6.550979 2.461413 0.000000 1.280651 3.700568 2.482416 1.503746 4.900350 2.587028 2.491793 6.125581 5.196245 0.000000 4.857377 5.547017 4.338266 2.456268 5.943524 1.411934 2.821125 7.338584 5.271662 3.864841 0.000000 4.206406 6.782244 5.432554 2.460734 7.527520 2.831453 1.408185 8.934628 7.115561 3.802929 2.447657 0.000000 5.060714 6.680828 5.391830 2.842693 7.194798 2.452695 2.445713 8.607159 6.563939 4.343689 1.414122 1.416075 0.000000 8.352469 3.727908 4.864902 7.762469 2.447493 7.146211 9.125599 1.410250 2.834397 7.343278 8.045938 9.840499 9.359438 0.000000 7.785189 3.747113 4.274026 6.544115 2.439970 5.639475 7.802957 2.822799 1.409422 6.590667 6.230685 8.234809 7.535703 2.443056 0.000000 8.676962 4.246648 5.107938 7.699567 2.830932 6.885103 9.009397 2.451441 2.458498 7.551533 7.572159 9.538928 8.893296 1.414341 1.415855 0.000000 2.344031 2.301926 1.324644 2.632419 3.613784 3.149822 3.866942 4.735332 4.189301 1.479642 4.556144 5.077122 5.359778 6.016319 5.596209 6.384840 0.000000 4.070198 3.452262 2.334670 2.179810 3.923150 1.092133 3.441867 5.296455 3.532842 2.825126 2.176346 3.923585 3.442008 6.140737 4.712568 5.906525 2.844665 0.000000 2.430228 6.221327 4.922533 2.165228 7.282957 3.432877 1.095073 8.594898 7.271494 2.639838 3.915845 2.187206 3.447117 9.717004 8.575292 9.717738 4.096532 4.332479 0.000000 7.072607 2.659969 4.013524 7.086313 2.187528 6.826523 8.455278 1.097631 3.455993 6.286477 7.999519 9.423038 9.225015 2.178474 3.920428 3.445473 4.823188 5.883715 8.848723 0.000000 5.797748 2.704223 2.542014 4.372464 2.174322 3.504821 5.615159 3.445991 1.092914 4.557524 4.224241 6.085513 5.495534 3.927139 2.187868 3.455284 3.810425 2.651174 6.401959 4.351095 0.000000 5.829842 5.830203 4.770738 3.447103 5.985292 2.174076 3.916932 7.327626 5.123912 4.755928 1.095850 3.440941 2.178381 7.866661 5.882430 7.241384 5.226119 2.503481 5.011581 8.087521 4.106548 0.000000 4.847345 7.810517 6.459282 3.451694 8.583621 3.927046 2.173434 9.988661 8.171760 4.665045 3.441554 1.095595 2.181739 10.901165 9.275837 10.590109 6.017021 5.019178 2.523952 10.459787 7.134901 4.347668 0.000000 6.128383 7.653932 6.398632 3.938689 8.061308 3.444922 3.439234 9.464505 7.306467 5.439416 2.180965 2.182983 1.095998 10.121243 8.152972 9.540736 6.437767 4.346432 4.356787 10.141616 6.227420 2.510347 2.515357 0.000000 9.232275 4.602423 5.823558 8.784783 3.437693 8.207417 10.155897 2.169458 3.929811 8.281740 9.127688 10.907362 10.444938 1.095425 3.438944 2.180951 6.903878 7.193702 10.711266 2.498692 5.022513 8.942327 11.967844 11.211649 0.000000 8.308339 4.633756 4.934521 6.799039 3.430739 5.757062 7.961161 3.918466 2.166477 7.070946 6.104280 8.210110 7.371578 3.436879 1.095675 2.179243 6.248345 4.921657 8.812236 5.016096 2.513721 5.610350 9.217463 7.859358 4.346615 0.000000 4.705817 1.032232 2.078482 4.998315 2.108427 5.057220 6.317256 2.598484 3.386828 4.001373 6.390586 7.424263 7.459467 4.003234 4.546517 4.803243 2.522055 4.297497 6.596818 2.375070 3.726152 6.746436 8.416661 8.471878 4.695997 5.509563 0.000000 9.748689 5.341416 6.181394 8.684139 3.925723 7.798717 9.967890 3.443559 3.448917 8.606978 8.374022 10.418081 9.691597 2.181982 2.183940 1.094793 7.468217 6.834527 10.710705 4.349693 4.360653 7.945809 11.458376 10.264520 2.516743 2.514256 5.880179 0.000000 2.481414 2.575825 2.134494 3.563242 3.990580 4.221086 4.654572 4.859353 4.852071 2.167312 5.626380 5.957227 6.367585 6.232310 6.223291 6.821199 1.107628 3.909956 4.670977 4.694066 4.665338 6.311245 6.827554 7.456369 7.000335 6.990557 2.326331 7.915922 0.000000 C14H12N2O 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 0 212.16259999999988 AuxInfo=1/0/N:13,16,11,12,14,15,6,7,8,9,17,4,5,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:29O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5;s5;s1s4;s6;s7;s11s12;s8;s9;s14s15;s3s10;s6;s7;s8;s9;s11;s12;s13;s14;s15;s2;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9569921 0.2124709 0.1756784 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= 8001 NPrTT= 41434 LenC2= 6976 LenP2D= 22969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.07D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -724.139339670069 -723.593055795459 0.546283874610 -724.169067854833 -0.576012059374 -724.384145264821 -0.215077409988 -724.403583102081 -0.019437837260 -724.423916090241 -0.020332988160 -724.425999556162 -0.002083465922 -724.426422490282 -0.000422934120 -724.426451156602 -0.000028666319 -724.426460191666 -0.000009035064 -724.426395086204 0.000065105462 -724.426393765648 0.000001320556 -724.426395481295 -0.000001715647 -724.426395486747 -0.000000005452 -724.426395541748 -0.000000055001 -724.426395553337 -0.000000011589 -724.426395553535 -0.000000000198 -724.426395553596 -0.000000000061 -724.426395553595 0.000000000001 -724.426395554 19 7.207914048260e+02 -3.736731813065e+03 1.266031686434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614134. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 1.21D+03 2.73D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 3.64D+02 4.46D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 1.26D+00 1.15D-01. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 6.81D-04 2.50D-03. 69 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 1.09D-07 2.89D-05. 13 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 7.35D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 1.19D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 432 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.625 -16.916 195.959 -11.388 -0.537 70.526 643.026 -103.573 454.036 -35.697 2.621 111.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1568.100S Wed Dec 6 02:50:42 2017 -18.74509 -14.08587 -14.06756 -9.98610 -9.96848 -9.94616 -9.92361 -9.92125 -9.91919 -9.91827 -9.91583 -9.91423 -9.91371 -9.91001 -9.90918 -9.90914 -9.90652 -0.97042 -0.93699 -0.81703 -0.77943 -0.76801 -0.69534 -0.69071 -0.67900 -0.67542 -0.62773 -0.58214 -0.56497 -0.55105 -0.54533 -0.51951 -0.49884 -0.49123 -0.45257 -0.44472 -0.42008 -0.41074 -0.40640 -0.40316 -0.39849 -0.38833 -0.37971 -0.37425 -0.35904 -0.35314 -0.33317 -0.33109 -0.31893 -0.31530 -0.31350 -0.30072 -0.26503 -0.25471 -0.23990 -0.23006 -0.22833 -0.20139 -0.19739 -0.11168 -0.05618 -0.05022 -0.03898 -0.02895 0.02400 0.03466 0.08226 0.08899 0.09219 0.09844 0.10881 0.12009 0.12241 0.13114 0.13567 0.13844 0.14427 0.15713 0.16591 0.17383 0.19259 0.19829 0.20635 0.21057 0.21469 0.21833 0.23050 0.25031 0.25555 0.26526 0.26841 0.27756 0.27847 0.28542 0.28975 0.31456 0.31778 0.32118 0.32761 0.33101 0.33422 0.34039 0.34806 0.35404 0.36459 0.36601 0.36942 0.37618 0.38139 0.38592 0.38885 0.39148 0.39600 0.39835 0.40355 0.41285 0.42044 0.42428 0.42951 0.44126 0.44773 0.45229 0.46507 0.47021 0.48586 0.49786 0.50999 0.52960 0.54905 0.56541 0.57895 0.58459 0.59351 0.60932 0.61350 0.62626 0.63220 0.63367 0.64601 0.66556 0.69180 0.72189 0.72991 0.76776 0.77656 0.78292 0.80012 0.86147 0.88927 0.89814 0.90023 0.91164 0.92248 0.95362 0.95912 0.97000 0.97983 0.99645 1.00506 1.01399 1.05283 1.07836 1.11535 1.12400 1.13992 1.16177 1.17362 1.19585 1.26009 1.29086 1.29680 1.33123 1.40533 1.46690 1.49190 1.51600 1.68210 22.25970 22.27879 22.48000 22.52389 22.54396 22.55417 22.57818 22.61401 22.61958 22.65923 22.66602 22.68452 22.75793 22.77603 31.42444 31.52503 41.55574 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 O N N 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 -0.245649 -0.423424 0.046238 0.287341 0.482353 -0.318026 -0.346651 -0.413520 -0.359173 0.102828 -0.242724 -0.232267 -0.228941 -0.189723 -0.191425 -0.257222 -0.393049 0.265447 0.275456 0.222404 0.269628 0.227621 0.230344 0.230110 0.228885 0.229021 0.281933 0.232396 0.229789 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 O N N C C C C C C C C C C C C C C -0.245649 -0.141490 0.046238 0.287341 0.482353 -0.052579 -0.071195 -0.191116 -0.089546 0.102828 -0.015102 -0.001923 0.001169 0.039162 0.037596 -0.024825 -0.163260 0.00000 -1.53557547e+00 6.12085375e-01 1.32961114e-01 3.22625298e+02 -1.69157201e+01 1.95958807e+02 -1.13882693e+01 -5.36626229e-01 7.05256269e+01 -9.4780 -5.0447 -3.2604 -0.0004 -0.0003 0.0002 18.6295 32.7156 43.4402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4471 32.6636 43.4321 67.2943 137.1856 150.9870 177.5906 229.2673 244.9576 269.7408 279.6568 366.3532 400.9671 406.2205 422.7491 462.2916 507.4614 542.0957 611.4266 614.2727 636.6455 647.9169 651.3188 682.1415 694.6626 700.4690 740.6973 763.1146 796.7721 833.6499 854.7672 860.4164 905.6750 919.7415 948.4347 969.0996 983.1800 988.8745 990.7421 991.8678 1006.4768 1020.2373 1023.2934 1078.2261 1080.7264 1092.9377 1150.5204 1171.7840 1172.7803 1179.7386 1188.9059 1258.9719 1293.7202 1307.5100 1316.8987 1336.3972 1383.9272 1390.6351 1432.7641 1440.9414 1476.8749 1482.9854 1504.8756 1533.1783 1541.0741 1587.3385 1604.9731 1608.7268 1613.9033 3005.7748 3116.8805 3125.5061 3135.6871 3138.0597 3147.4716 3152.4980 3165.1085 3167.2136 3181.1995 3183.6850 3372.3733 4.0868 4.0686 5.1500 6.0906 5.1648 5.9768 3.3045 4.7724 4.1838 4.2680 7.3210 7.2450 2.8499 2.8911 4.5439 4.7000 2.8933 6.9881 6.4564 6.4055 6.7790 1.9718 2.3950 4.0837 1.9238 1.5220 5.1770 1.7106 2.1683 1.2583 4.2550 1.2642 1.4423 1.5538 1.4559 1.3692 5.6535 1.9627 2.1397 1.5138 1.3363 2.1420 2.5886 1.9646 1.6339 2.2298 4.3012 1.0590 1.0566 1.1100 1.1369 3.1644 1.3446 2.1310 1.3342 1.6525 8.7119 7.3833 2.3227 2.2995 2.2442 2.2698 4.9004 3.5343 3.5543 6.2503 4.7515 6.0075 6.0319 1.0873 1.0884 1.0853 1.0868 1.0894 1.0930 1.0942 1.0986 1.0979 1.0969 1.0951 1.0745 0.0008 0.0026 0.0057 0.0163 0.0573 0.0803 0.0614 0.1478 0.1479 0.1830 0.3373 0.5729 0.2700 0.2811 0.4785 0.5918 0.4390 1.2099 1.4221 1.4240 1.6189 0.4877 0.5986 1.1196 0.5470 0.4400 1.6734 0.5869 0.8110 0.5152 1.8317 0.5514 0.6970 0.7744 0.7716 0.7576 3.2198 1.1308 1.2374 0.8775 0.7975 1.3136 1.5970 1.3457 1.1244 1.5693 3.3545 0.8567 0.8563 0.9103 0.9468 2.9551 1.3260 2.1465 1.3633 1.7388 9.8309 8.4125 2.8092 2.8130 2.8840 2.9412 6.5385 4.8949 4.9733 9.2788 7.2113 9.1603 9.2568 5.7880 6.2297 6.2463 6.2958 6.3209 6.3797 6.4070 6.4845 6.4886 6.5403 6.5398 7.2000 0.2186 1.3114 0.5486 1.2614 2.1133 2.6789 14.0068 11.0055 17.6740 3.6037 9.3277 0.5013 0.0414 0.0412 0.8073 1.1442 19.2199 31.8437 3.4304 0.5568 13.0036 31.0271 23.0801 2.4111 60.1883 67.5783 4.7315 90.7532 35.0012 0.2352 5.2211 4.1281 10.5392 43.0158 2.2194 0.0203 0.6973 0.8746 2.0296 0.8513 0.8737 3.1845 19.4045 68.8719 18.7476 22.0774 152.1045 1.0532 0.7009 2.8308 28.1958 287.2895 107.8369 165.6750 6.0692 24.4408 4.5767 0.2342 11.4483 0.2126 18.4940 88.0526 191.5447 215.1674 307.0648 20.9974 4.4425 11.6065 50.6610 40.6997 11.5923 0.1848 0.1800 15.3324 24.5362 15.5004 29.3274 30.7771 7.4124 4.4541 3.9579 8 7 7 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 0.02 -0.01 -0.03 0.01 -0.02 0.06 0.02 -0.04 0.04 -0.03 -0.01 0.02 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