Gaussian 09 GINC-KIMIK2029 CBGUSER 000247440 EM64L-G09RevD.01 26-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 197.09360959999992 0 1 AuxInfo=1/0/N:13,9,14,8,10,7,11,12,1,2,3,6,5,4/E:(9,10,11)/CRV:2.3,3.2,4.3,5.3,6.3,7.3,12.1,14.1/rA:19FFFO1NN1C3C3C3C3C3CCC2HHHHH/rB:;;;;;;s5;s7s8;s7;s4s5s10;s1s2s3s7;s8;s6s10;s9;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16531.inp" -scrdir="/scratch/" chk=000247440.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 000247440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 7 7 7 8 8 9 10 10 13 13 13 12 12 12 11 8 11 16 14 9 10 12 9 13 15 11 14 17 18 19 1.3421 1.3412 1.3412 1.2096 1.3861 1.4526 1.0278 1.156 1.4155 1.378 1.5234 1.3845 1.488 1.0904 1.4665 1.4255 1.103 1.103 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 9 9 10 5 5 9 7 7 8 7 7 11 4 4 5 1 1 1 2 2 3 8 8 8 17 17 18 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 16 16 10 12 12 9 13 13 8 15 15 11 14 14 5 10 10 2 3 7 3 7 7 17 18 19 18 19 19 123.4186 120.3316 116.2498 121.3232 118.8603 119.8165 119.5265 117.3098 123.1637 120.2738 120.5331 119.1931 120.9494 123.6427 115.4079 115.8874 129.6041 114.5085 103.7805 103.7818 115.8597 104.8372 113.6625 113.6591 112.2748 112.2741 112.3352 107.2422 106.1366 106.1368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 6 6 14 14 10 10 2 2 -1 -2 180.3962 estimate D2E/DX2|estimate D2E/DX2 180.1592 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 11 11 16 16 8 8 16 16 10 10 12 12 9 9 12 12 9 9 9 10 10 10 5 5 13 13 5 5 5 9 9 9 7 7 14 14 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 11 11 11 11 9 13 9 13 4 10 4 10 8 15 8 15 11 14 11 14 1 2 3 1 2 3 7 15 7 15 17 18 19 17 18 19 4 5 4 5 0.0029 -179.9985 -179.9997 -0.0011 -179.9883 -0.0095 0.0141 179.993 -0.0007 -179.9951 179.9929 -0.0015 -0.0066 179.9891 179.9998 -0.0045 0.0251 120.1177 -120.0665 -179.9812 -59.8885 59.9273 0.0027 179.9971 -179.9959 -0.0014 60.4616 -60.464 179.9989 -119.5399 119.5346 -0.0026 179.9865 0.0112 -0.0096 -179.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23745 LenC2= 4110 LenP2D= 14472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.86D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00456 0.00925 0.01112 0.01310 0.01442 0.01472 0.01600 0.01825 0.01966 0.02103 0.02158 0.07286 0.07328 0.07351 0.08330 0.10539 0.10996 0.15090 0.15710 0.16000 0.16003 0.16023 0.18641 0.23030 0.23647 0.24695 0.25000 0.25025 0.25041 0.25097 0.26186 0.27887 0.31456 0.33290 0.33355 0.33355 0.33589 0.34761 0.35364 0.38239 0.41466 0.42741 0.43428 0.44670 0.46104 0.49252 0.51465 0.56217 0.56946 0.91037 1.21442 RFO step: Lambda=-2.08485582D-07. 1 2 0.00038195 0.00000033 0.00000031 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.67378 2.66961 2.66963 2.38303 2.60678 2.70796 1.94066 2.25911 2.69536 2.65433 2.86756 2.63535 2.84882 2.05848 2.79236 2.70517 2.09037 2.09037 2.07899 2.21022 2.09281 1.98016 2.12514 2.06512 2.09292 2.06586 2.05179 2.16553 2.08800 2.10318 2.09201 2.09687 2.16027 2.02604 2.09337 2.20955 1.98027 1.85655 1.85654 1.95576 1.86594 1.96089 1.96087 1.94048 1.94048 1.93100 1.87890 1.88536 1.88537 3.17146 3.15267 0.00003 -3.14156 -3.14157 0.00002 -3.14143 -0.00010 0.00017 3.14150 -0.00005 3.14157 3.14154 -0.00002 -0.00002 -3.14156 3.14157 0.00003 0.00012 2.08925 -2.08900 -3.14147 -1.05234 1.05260 0.00005 -3.14158 -3.14154 0.00002 1.04658 -1.04659 3.14159 -2.09501 2.09500 -0.00001 3.14140 0.00009 -0.00024 -3.14155 -0.00002 -0.00009 -0.00009 -0.00003 0.00005 0.00005 0.00000 0.00014 -0.00001 -0.00007 0.00010 -0.00003 -0.00004 0.00002 0.00005 0.00006 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00004 0.00004 -0.00004 0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00009 0.00012 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 0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00020 -0.00014 -0.00014 -0.00022 -0.00006 0.00033 0.00000 -0.00005 -0.00006 -0.00006 0.00011 0.00003 -0.00002 -0.00002 -0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00004 0.00004 -0.00008 0.00002 0.00004 -0.00007 -0.00001 0.00007 -0.00006 0.00007 -0.00002 -0.00005 -0.00012 0.00021 -0.00010 0.00010 0.00010 0.00008 -0.00003 -0.00011 -0.00012 0.00004 0.00004 0.00007 -0.00003 -0.00007 -0.00007 -0.00074 0.00119 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00004 0.00014 -0.00007 0.00001 0.00011 -0.00009 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00003 0.00006 -0.00007 -0.00007 0.00012 0.00015 -0.00008 0.00000 0.00012 0.00001 -0.00008 0.00030 -0.00008 -0.00011 0.00007 0.00018 0.00012 0.00003 0.00003 0.00004 -0.00006 -0.00012 0.00018 -0.00009 -0.00002 0.00011 0.00007 -0.00017 0.00010 0.00003 -0.00007 0.00004 0.00012 0.00000 -0.00012 0.00023 -0.00016 -0.00007 0.00006 0.00006 -0.00021 0.00017 -0.00003 -0.00002 0.00005 0.00005 0.00002 -0.00003 -0.00005 -0.00005 -0.00016 0.00021 -0.00013 -0.00013 -0.00005 -0.00005 -0.00050 0.00034 -0.00057 0.00027 0.00008 -0.00002 0.00012 0.00001 0.00016 0.00006 0.00012 0.00003 -0.00002 -0.00011 0.00007 0.00002 -0.00008 0.00010 -0.00010 0.00000 -0.00010 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00056 -0.00034 0.00065 -0.00026 -0.00015 -0.00022 -0.00022 -0.00010 0.00010 0.00025 0.00000 0.00007 -0.00004 -0.00015 0.00041 -0.00005 -0.00013 0.00005 0.00013 0.00014 0.00003 0.00003 0.00005 -0.00008 -0.00010 0.00019 -0.00005 0.00002 0.00003 0.00009 -0.00013 0.00004 0.00002 0.00000 -0.00002 0.00019 -0.00002 -0.00017 0.00011 0.00005 -0.00016 0.00016 0.00016 -0.00014 0.00014 -0.00015 -0.00014 0.00009 0.00009 0.00009 -0.00006 -0.00012 -0.00012 -0.00091 0.00141 -0.00012 -0.00013 -0.00005 -0.00005 -0.00051 0.00035 -0.00058 0.00028 0.00010 -0.00001 0.00011 0.00000 0.00014 0.00002 0.00013 0.00002 0.00002 0.00003 0.00000 0.00003 0.00004 0.00001 -0.00012 -0.00001 -0.00012 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00059 -0.00034 0.00069 -0.00023 2.67364 2.66939 2.66941 2.38293 2.60688 2.70821 1.94066 2.25918 2.69532 2.65418 2.86797 2.63530 2.84870 2.05853 2.79249 2.70531 2.09039 2.09039 2.07904 2.21014 2.09270 1.98035 2.12509 2.06514 2.09295 2.06595 2.05167 2.16557 2.08802 2.10318 2.09199 2.09707 2.16025 2.02587 2.09348 2.20960 1.98011 1.85671 1.85670 1.95563 1.86608 1.96075 1.96073 1.94057 1.94057 1.93109 1.87885 1.88525 1.88525 3.17055 3.15407 -0.00009 3.14150 3.14156 -0.00004 3.14124 0.00024 -0.00041 -3.14140 0.00005 3.14157 -3.14153 -0.00001 0.00012 -3.14154 -3.14148 0.00005 0.00013 2.08928 -2.08900 -3.14145 -1.05230 1.05260 -0.00007 -3.14159 3.14153 0.00001 1.04661 -1.04662 -3.14159 -2.09498 2.09497 0.00000 -3.14120 -0.00025 0.00045 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000035 0.002820 0.000382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.447851e-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 1 2 3 4 5 5 5 6 7 7 7 8 8 9 10 10 13 13 13 12 12 12 11 8 11 16 14 9 10 12 9 13 15 11 14 17 18 19 1.4149 1.4127 1.4127 1.261 1.3794 1.433 1.027 1.1955 1.4263 1.4046 1.5174 1.3946 1.5075 1.0893 1.4777 1.4315 1.1062 1.1062 1.1002 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 8 8 11 9 9 10 5 5 9 7 7 8 7 7 11 4 4 5 1 1 1 2 2 3 8 8 8 17 17 18 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 16 16 10 12 12 9 13 13 8 15 15 11 14 14 5 10 10 2 3 7 3 7 7 17 18 19 18 19 19 126.6363 119.909 113.4548 121.7617 118.3226 119.9156 118.3653 117.559 124.0758 119.6335 120.5033 119.8633 120.1421 123.7744 116.0836 119.9411 126.5977 113.4612 106.3722 106.372 112.0571 106.9107 112.3508 112.3494 111.1814 111.1813 110.6384 107.6531 108.0235 108.0235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 6 14 10 2 -1 181.7111 -DE/DX|=|-0.0001 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 11 11 16 16 8 8 16 16 10 10 12 12 9 9 12 12 9 9 9 10 10 10 5 5 13 13 5 5 5 9 9 9 7 7 14 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 11 11 11 9 13 9 13 4 10 4 10 8 15 8 15 11 14 11 14 1 2 3 1 2 3 7 15 7 15 17 18 19 17 18 19 4 5 4 0.0018 180.0016 180.0011 0.001 180.0092 -0.0057 0.0098 -180.0051 -0.0031 179.999 -180.003 -0.001 -0.0012 -179.9982 -180.0013 0.0017 0.0067 119.7054 -119.6908 -179.9933 -60.2945 60.3093 0.0029 -179.9992 180.003 0.001 59.9648 -59.9654 -180.0003 -120.0354 120.0345 -0.0005 -180.0109 0.0052 -0.0137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 197.09360959999992 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74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13095 0.86127 1.02869 0.89430 1.41552 1.11809 1.41488 0.49056 0.28279 0.49528 1.13096 0.86126 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0.81467 0.17848 0.19653 0.19152 0.50916 0.21593 0.48407 0.16859 0.50465 0.23934 0.50465 0.23933 0.50652 0.23193 -7.6457 5.7355 0.0008 9.5579 -70.8790 -92.4010 -78.9858 -4.1838 0.0002 -0.0032 9.8762 -11.6458 1.7695 -4.1838 0.0002 -0.0032 -69.2467 53.3235 -0.0307 -10.8349 25.2911 -0.0099 4.3714 -5.4274 -0.0013 -0.0014 -1616.9801 -1379.4023 -144.9253 30.9023 -0.0347 -2.4364 -0.1195 -0.0381 -0.0883 -558.6762 -326.3666 -230.5647 -0.0405 -0.0180 9.0097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.09360959999992 AuxInfo=1/0/N:13,9,14,8,10,7,11,12,1,2,3,6,5,4/E:(9,10,11)/CRV:2.3,3.2,4.3,5.3,6.3,7.3,12.1,14.1/rA:19FFFO1NN1C3C3C3C3C3CCC2HHHHH/rB:;;;;;;s5;s7s8;s7;s4s5s10;s1s2s3s7;s8;s6s10;s9;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.263737 0.000000 2.263742 2.269908 0.000000 6.111545 5.350423 5.350453 0.000000 4.955769 4.995223 4.995168 2.334001 0.000000 5.160499 3.547258 3.546325 3.616931 4.864021 0.000000 2.432521 2.434901 2.434890 3.684161 2.755297 3.614182 0.000000 4.119757 4.695987 4.695862 3.628358 1.379448 5.479812 2.438490 0.000000 2.726055 3.517068 3.516956 4.155612 2.382351 4.968860 1.426322 1.394568 0.000000 3.735440 3.033776 3.033873 2.448589 2.433717 2.626653 1.404609 2.855290 2.473151 0.000000 4.928638 4.419975 4.420048 1.261047 1.432992 3.520646 2.498164 2.513069 2.898138 1.477655 0.000000 1.414904 1.412695 1.412706 4.975512 4.272235 3.749814 1.517448 3.812329 2.527993 2.530129 3.892807 0.000000 5.089869 5.996890 5.996703 4.794005 2.469777 6.981669 3.855162 1.507533 2.563850 4.360318 3.844332 5.091754 0.000000 4.359356 3.036376 3.036625 2.871925 3.732385 1.195469 2.501551 4.285985 3.805573 1.431512 2.468358 2.959863 5.789482 0.000000 2.332463 3.744774 3.744614 5.244578 3.373312 5.801554 2.190489 2.155045 1.089301 3.455383 3.987439 2.728246 2.798184 4.688495 0.000000 5.957231 5.989747 5.989673 2.475734 1.026954 5.587591 3.781757 2.090513 3.317565 3.344258 2.068715 5.298933 2.627174 4.525951 4.227976 0.000000 5.804475 6.476982 6.782523 4.969799 2.788538 7.414974 4.486765 2.168261 3.289276 4.848496 4.165656 5.759244 1.106175 6.243763 3.564220 2.691238 0.000000 5.804476 6.782629 6.476711 4.969751 2.788542 7.414474 4.486735 2.168260 3.289270 4.848472 4.165672 5.759196 1.106175 6.243736 3.564219 2.691234 1.785884 0.000000 4.779120 6.028967 6.028747 5.719501 3.390043 7.513767 4.098728 2.156884 2.679607 4.900945 4.662020 5.086522 1.100155 6.321354 2.459822 3.694474 1.785228 1.785228 0.000000 0.8715083 0.6137657 0.3880982 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= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23745 LenC2= 4094 LenP2D= 14399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.12D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -790.911433313205 -790.888215735793 0.023217577412 -790.876680696342 0.011535039451 -790.848807333775 0.027873362567 -790.848809479011 -0.000002145236 -789.515557712299 1.333251766712 -791.009237542337 -1.493679830038 -791.157972470003 -0.148734927666 -791.182159582492 -0.024187112489 -791.194092788643 -0.011933206150 -791.194931820268 -0.000839031625 -791.195341798664 -0.000409978396 -791.195348070807 -0.000006272143 -791.195349297397 -0.000001226590 -791.195349529761 -0.000000232364 -791.195349539291 -0.000000009530 -791.195349540164 -0.000000000873 -791.195349540266 -0.000000000102 -791.195349540274 -0.000000000008 -791.195349540 19 7.887025546305e+02 -3.645515258536e+03 1.172712634258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00806714e+00 2.25650669e+00 3.25199196e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 9 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.019348875 0.069177313 0.000032047 0.025296679 -0.028162692 0.060840758 0.025278005 -0.028101017 -0.060873272 -0.006518503 -0.078312471 -0.000003704 0.017169997 0.021216876 0.000021955 0.066224397 -0.058532952 -0.000017877 0.004759132 0.017406122 0.000004161 -0.008305052 -0.009880989 -0.000000308 0.004079514 0.009504934 0.000000889 0.000681776 -0.016751832 0.000009092 -0.012259811 0.060196083 -0.000031442 -0.030792697 -0.014962488 -0.000003918 -0.010632317 0.012902473 0.000000091 -0.060622783 0.053833478 0.000020492 0.000472682 -0.000157101 0.000003402 0.003480781 -0.002040029 -0.000000918 -0.000968717 -0.002673974 0.001953049 -0.000968791 -0.002672964 -0.001954348 0.002974584 -0.001988767 -0.000000148 0.078312471 0.027431854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.220793048287 -791.220832245211 -0.000039196923 -791.220830370075 0.000001875135 -791.220833060173 -0.000002690097 -791.220833430078 -0.000000369905 -791.220833461937 -0.000000031859 -791.220833463799 -0.000000001863 -791.220833464047 -0.000000000247 -791.220833464096 -0.000000000050 -791.220833464107 -0.000000000011 -791.220833464 10 7.876843103332e+02 -3.617576923654e+03 1.159449127514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.327261 -24.321532 -24.321524 -18.767309 -14.099841 -14.031145 -10.178266 -10.047039 -10.022685 -9.999054 -9.991167 -9.963383 -9.959861 -9.952959 -1.210478 -1.134332 -1.130547 -0.990860 -0.923973 -0.851482 -0.817460 -0.765950 -0.711400 -0.693716 -0.628118 -0.614384 -0.573275 -0.546801 -0.535860 -0.532348 -0.505391 -0.481344 -0.453500 -0.427329 -0.417971 -0.415840 -0.408645 -0.405715 -0.402124 -0.383949 -0.382658 -0.377547 -0.364425 -0.362468 -0.348303 -0.336840 -0.313358 -0.308043 -0.299775 -0.243180 -0.233890 -0.141238 -0.075873 -0.031821 -0.018676 0.009563 0.015217 0.027257 0.035671 0.056133 0.080917 0.095696 0.105658 0.112935 0.118322 0.126939 0.136335 0.144130 0.178679 0.188749 0.199070 0.206575 0.225242 0.228129 0.246652 0.251629 0.260482 0.263528 0.291052 0.299621 0.307207 0.311955 0.324781 0.344550 0.365268 0.370726 0.388667 0.389009 0.395475 0.407676 0.419359 0.436057 0.467680 0.489126 0.492973 0.513848 0.537490 0.584707 0.592030 0.604382 0.621677 0.654489 0.674671 0.740872 0.744284 0.765898 0.766120 0.784742 0.791179 0.821182 0.842924 0.868218 0.880401 0.900392 0.941214 0.945279 0.958099 0.975992 1.006848 1.016650 1.029182 1.046301 1.055487 1.073687 1.081562 1.125317 1.152218 1.180022 1.228817 1.301153 1.356063 1.367713 1.682534 1.769965 1.851013 2.180609 22.201982 22.377514 22.458050 22.522201 22.571664 22.602396 22.651002 22.706104 31.416801 31.481195 41.537685 52.886321 52.921907 53.045467 37.166516 37.166185 37.167116 29.117200 22.043820 22.047878 15.964701 15.956249 15.956807 15.953344 15.953693 15.947458 15.952938 15.955321 3.290310 3.870712 3.871905 2.344552 2.162574 2.160287 1.806670 1.715428 1.816319 1.829836 1.736051 2.411291 1.556734 2.293607 2.729976 1.885160 1.911914 1.638666 1.080947 1.554860 1.651285 1.487905 2.781608 3.030404 1.455624 2.519129 2.959046 3.136970 2.706905 3.474320 1.659357 1.552001 2.014993 1.584290 1.633498 2.414272 1.763524 1.773826 1.952237 1.975598 2.022192 3.161691 1.805159 3.497545 2.722824 1.205122 1.561191 1.857506 2.594582 1.858843 1.429347 1.024538 1.743494 2.009635 1.666900 1.791879 1.378642 1.577548 1.162348 1.285057 1.780424 1.565551 1.503961 2.000988 2.288605 1.321690 1.764616 2.035164 1.839114 2.124971 1.484738 2.161625 1.643812 2.064450 2.312377 1.464809 3.001573 1.688938 1.807562 1.729691 2.077562 3.283630 3.202240 2.063617 2.205913 2.100376 2.131926 2.203150 2.202022 2.904104 2.637378 2.907235 3.302716 2.979049 2.583897 2.925964 4.117811 2.872378 3.271566 2.919224 3.463084 2.832886 2.890201 3.033931 2.952008 2.565967 2.894506 2.956334 3.361959 3.411566 3.116019 3.088358 3.309076 3.289527 2.688784 3.260885 3.340743 4.012121 5.208057 6.312172 6.387595 6.467679 57.408935 57.396472 57.407971 57.396917 57.397068 57.405858 57.397624 57.389769 80.073989 80.058474 105.843142 135.442165 135.436240 135.431995 7.876843103332D+02 PT858.100S 2018-01-26T03:55:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F O N N C C C C C C C C H H H H H -0.132334 -0.122604 -0.122611 -0.180513 -0.419786 0.031926 0.215365 0.403725 -0.473999 0.078910 0.067513 0.265053 -0.802915 -0.203551 0.274905 0.347335 0.256017 0.256020 0.261542 0.00000 -14.03115 -10.17827 -10.04704 -10.02268 -9.99905 -9.99117 -9.96338 -9.95986 -9.95296 -1.21048 -1.13433 -1.13055 -0.99086 -0.92397 -0.85148 -0.81746 -0.76595 -0.71140 -0.69372 -0.62812 -0.61438 -0.57327 -0.54680 -0.53586 -0.53235 -0.50539 -0.48134 -0.45350 -0.42733 -0.41797 -0.41584 -0.40864 -0.40571 -0.40212 -0.38395 -0.38266 -0.37755 -0.36442 -0.36247 -0.34830 -0.33684 -0.31336 -0.30804 -0.29978 -0.24318 -0.23389 -0.14124 -0.07587 -0.03182 -0.01868 0.00956 0.01522 0.02726 0.03567 0.05613 0.08092 0.09570 0.10566 0.11293 0.11832 0.12694 0.13634 0.14413 0.17868 0.18875 0.19907 0.20657 0.22524 0.22813 0.24665 0.25163 0.26048 0.26353 0.29105 0.29962 0.30721 0.31195 0.32478 0.34455 0.36527 0.37073 0.38867 0.38901 0.39548 0.40768 0.41936 0.43606 0.46768 0.48913 0.49297 0.51385 0.53749 0.58471 0.59203 0.60438 0.62168 0.65449 0.67467 0.74087 0.74428 0.76590 0.76612 0.78474 0.79118 0.82118 0.84292 0.86822 0.88040 0.90039 0.94121 0.94528 0.95810 0.97599 1.00685 1.01665 1.02918 1.04630 1.05549 1.07369 1.08156 1.12532 1.15222 1.18002 1.22882 1.30115 1.35606 1.36771 1.68253 1.76996 1.85101 2.18061 22.20198 22.37751 22.45805 22.52220 22.57166 22.60240 22.65100 22.70610 31.41680 31.48119 41.53768 52.88632 52.92191 53.04547 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.32726 -24.32153 -24.32152 -18.76731 -14.09984 -14.03115 -10.17827 -10.04704 -10.02268 -9.99905 -9.99117 -9.96338 -9.95986 -9.95296 -1.21048 -1.13433 -1.13055 -0.99086 -0.92397 -0.85148 -0.81746 -0.76595 -0.71140 -0.69372 -0.62812 -0.61438 -0.57327 -0.54680 -0.53586 -0.53235 -0.50539 -0.48134 -0.45350 -0.42733 -0.41797 -0.41584 -0.40864 -0.40571 -0.40212 -0.38395 -0.38266 -0.37755 -0.36442 -0.36247 -0.34830 -0.33684 -0.31336 -0.30804 -0.29978 -0.24318 -0.23389 -0.14124 -0.07587 -0.03182 -0.01868 0.00956 0.01522 0.02726 0.03567 0.05613 0.08092 0.09570 0.10566 0.11293 0.11832 0.12694 0.13634 0.14413 0.17868 0.18875 0.19907 0.20657 0.22524 0.22813 0.24665 0.25163 0.26048 0.26353 0.29105 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13103 0.86123 1.03106 0.91105 1.41776 1.08546 1.40743 0.49755 0.31491 0.50181 1.13105 0.86121 1.03258 0.91544 1.32055 1.38609 1.19792 0.43632 0.48465 0.37750 1.13105 0.86121 1.03258 0.91543 1.32053 1.38615 1.19788 0.43632 0.48468 0.37747 1.13254 0.85914 0.97678 0.85979 1.29424 1.04054 1.03658 0.42347 0.21841 0.37212 1.15922 0.83102 0.83531 0.75009 1.00262 0.98972 1.11296 0.22779 0.03804 0.44349 1.16049 0.82954 0.95909 0.78008 0.95374 0.92017 0.81042 0.18083 0.18050 0.21551 1.17435 0.81389 0.76170 0.41025 0.88595 0.92677 0.78968 -0.10845 -0.12120 0.21602 1.17447 0.81405 0.77381 0.30495 0.95950 0.82616 0.74825 -0.04838 -0.10720 0.17514 1.17424 0.81408 0.74042 0.58353 0.88712 0.95427 0.82105 -0.00643 0.22733 0.25381 1.17425 0.81395 0.74744 0.45891 0.88575 0.90550 0.84640 0.00054 -0.17186 0.22751 1.17449 0.81394 0.78719 0.22812 0.87444 0.85326 0.77387 0.20437 0.07517 0.17172 1.17486 0.81369 0.81074 0.37340 0.87114 0.71885 0.69789 0.10390 0.08973 0.07530 1.17416 0.81434 0.72332 0.72882 0.88541 0.92367 0.93920 0.16095 0.21746 0.21178 1.17452 0.81367 0.78015 0.31403 0.87935 0.86717 0.80070 0.17592 0.18385 0.19775 0.50840 0.21198 0.48514 0.16431 0.50340 0.24185 0.50340 0.24185 0.50740 0.23224 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F O N N C C C C C C C C H H H H H -0.159303 -0.143307 -0.143302 -0.213611 -0.390279 0.009617 0.251037 0.379246 -0.449428 0.111616 0.043433 0.270494 -0.779114 -0.187126 0.279617 0.350549 0.254748 0.254751 0.260362 0.00000 -3.02524436e+00 2.38291645e+00 7.56806094e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6894 6.0568 0.0019 9.7883 -70.6477 -93.8049 -79.4988 -4.8763 0.0041 -0.0072 10.6694 -12.4878 1.8184 -4.8763 0.0041 -0.0072 -69.5616 58.5600 -0.0343 -10.1214 26.8180 -0.0021 3.8023 -4.9152 0.0102 -0.0148 -1620.5642 -1440.2050 -154.9310 34.4816 0.0143 0.9192 -0.1889 -0.0204 -0.1284 -570.7590 -328.7982 -241.1882 -0.0821 0.0290 10.8740 0 -791.2208335 7.184E-9 6.504E-5 7.9324474,-9.2843545,1.3519071,-3.6253751,0.0030525,-0.005327 C01 [X(C8H5F3N2O1)] -3.0252444 2.3829164 0.0007568 @ -0.000029751 -0.000026125 0.000000621 -0.000065884 -0.000002437 -0.000064470 -0.000068798 0.000000207 0.000069497 0.000017021 0.000028396 0.000014451 -0.000050017 -0.000029200 0.000004555 0.000106646 -0.000084136 0.000063452 -0.000085400 -0.000105179 0.000008485 0.000034892 0.000095857 0.000002604 -0.000024985 -0.000039397 -0.000007092 -0.000009518 0.000192678 0.000065393 -0.000020966 -0.000129791 -0.000029818 0.000261754 0.000054898 -0.000004220 0.000052992 -0.000067442 0.000001465 -0.000082179 0.000025109 -0.000123042 0.000005159 0.000017009 -0.000001419 -0.000015213 0.000024957 -0.000000223 -0.000009292 0.000011976 0.000003933 -0.000008921 0.000012172 -0.000003935 -0.000007541 0.000020446 -0.000000236 197.09360959999992 AuxInfo=1/0/N:13,9,14,8,10,7,11,12,1,2,3,6,5,4/E:(9,10,11)/CRV:2.3,3.2,4.3,5.3,6.3,7.3,12.1,14.1/rA:19FFFO1NN1C3C3C3C3C3CCC2HHHHH/rB:;;;;;;s5;s7s8;s7;s4s5s10;s1s2s3s7;s8;s6s10;s9;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247440 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.09360959999992 0 1 AuxInfo=1/0/N:13,9,14,8,10,7,11,12,1,2,3,6,5,4/E:(9,10,11)/CRV:2.3,3.2,4.3,5.3,6.3,7.3,12.1,14.1/rA:19FFFO1NN1C3C3C3C3C3CCC2HHHHH/rB:;;;;;;s5;s7s8;s7;s4s5s10;s1s2s3s7;s8;s6s10;s9;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17013.inp" -scrdir="/scratch/" chk=000247440-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 000247440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000262 0.000071 0.003326 0.000970 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.734186e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.2226755694 150 356 150 51 51 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.09360959999992 AuxInfo=1/0/N:13,9,14,8,10,7,11,12,1,2,3,6,5,4/E:(9,10,11)/CRV:2.3,3.2,4.3,5.3,6.3,7.3,12.1,14.1/rA:19FFFO1NN1C3C3C3C3C3CCC2HHHHH/rB:;;;;;;s5;s7s8;s7;s4s5s10;s1s2s3s7;s8;s6s10;s9;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.263736 0.000000 2.263742 2.269907 0.000000 6.111545 5.350423 5.350453 0.000000 4.955769 4.995223 4.995169 2.334000 0.000000 5.160499 3.547257 3.546324 3.616932 4.864022 0.000000 2.432521 2.434901 2.434890 3.684161 2.755297 3.614182 0.000000 4.119757 4.695987 4.695862 3.628357 1.379448 5.479812 2.438490 0.000000 2.726055 3.517067 3.516955 4.155612 2.382351 4.968860 1.426321 1.394568 0.000000 3.735439 3.033776 3.033873 2.448589 2.433717 2.626653 1.404609 2.855291 2.473151 0.000000 4.928638 4.419976 4.420049 1.261047 1.432992 3.520646 2.498164 2.513068 2.898138 1.477656 0.000000 1.414904 1.412695 1.412705 4.975511 4.272235 3.749813 1.517448 3.812328 2.527993 2.530129 3.892807 0.000000 5.089869 5.996890 5.996703 4.794005 2.469777 6.981669 3.855162 1.507533 2.563851 4.360319 3.844333 5.091754 0.000000 4.359356 3.036377 3.036625 2.871925 3.732385 1.195469 2.501552 4.285985 3.805573 1.431512 2.468358 2.959863 5.789483 0.000000 2.332463 3.744774 3.744614 5.244578 3.373312 5.801553 2.190489 2.155045 1.089301 3.455383 3.987439 2.728246 2.798184 4.688495 0.000000 5.957231 5.989747 5.989673 2.475733 1.026954 5.587590 3.781757 2.090512 3.317565 3.344258 2.068715 5.298932 2.627175 4.525951 4.227975 0.000000 5.804474 6.476982 6.782523 4.969799 2.788538 7.414973 4.486765 2.168261 3.289276 4.848497 4.165656 5.759243 1.106176 6.243763 3.564219 2.691238 0.000000 5.804475 6.782628 6.476711 4.969750 2.788541 7.414473 4.486734 2.168260 3.289270 4.848472 4.165672 5.759195 1.106175 6.243736 3.564219 2.691234 1.785884 0.000000 4.779119 6.028966 6.028747 5.719501 3.390043 7.513766 4.098727 2.156884 2.679607 4.900944 4.662020 5.086521 1.100155 6.321354 2.459821 3.694474 1.785229 1.785229 0.000000 C8H5F3N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.09360959999992 AuxInfo=1/0/N:13,9,14,8,10,7,11,12,1,2,3,6,5,4/E:(9,10,11)/CRV:2.3,3.2,4.3,5.3,6.3,7.3,12.1,14.1/rA:19FFFO1NN1C3C3C3C3C3CCC2HHHHH/rB:;;;;;;s5;s7s8;s7;s4s5s10;s1s2s3s7;s8;s6s10;s9;s5;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.8715085 0.6137657 0.3880981 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23745 LenC2= 4094 LenP2D= 14399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.12D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -790.923097995651 -790.895814789074 0.027283206577 -790.881992945163 0.013821843911 -788.989537647363 1.892455297799 -788.989564413041 -0.000026765678 -789.306134590447 -0.316570177406 -789.679795786155 -0.373661195708 -787.337212274378 2.342583511777 -790.985613086880 -3.648400812503 -791.002935909801 -0.017322822921 -791.172922677415 -0.169986767613 -791.204391934860 -0.031469257445 -791.216696196506 -0.012304261646 -791.220417956034 -0.003721759529 -791.220826970479 -0.000409014444 -791.220854110500 -0.000027140022 -791.220856310766 -0.000002200265 -791.220856624663 -0.000000313897 -791.220856750114 -0.000000125451 -791.220856766571 -0.000000016457 -791.220856768433 -0.000000001862 -791.220856768665 -0.000000000231 -791.220856768679 -0.000000000014 -791.220856769 23 7.876841899632e+02 -3.617576680953e+03 1.159448958652e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860769. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.41D-15 1.67D-09 XBig12= 3.93D+02 1.37D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.41D-15 1.67D-09 XBig12= 1.57D+02 4.15D+00. 57 vectors produced by pass 2 Test12= 8.41D-15 1.67D-09 XBig12= 1.35D+00 1.71D-01. 57 vectors produced by pass 3 Test12= 8.41D-15 1.67D-09 XBig12= 1.44D-03 6.18D-03. 51 vectors produced by pass 4 Test12= 8.41D-15 1.67D-09 XBig12= 5.89D-07 9.30D-05. 16 vectors produced by pass 5 Test12= 8.41D-15 1.67D-09 XBig12= 7.09D-11 9.57D-07. 3 vectors produced by pass 6 Test12= 8.41D-15 1.67D-09 XBig12= 9.63D-15 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 298 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.903 -25.038 137.020 0.009 -0.006 53.076 266.299 -74.505 337.120 0.054 -0.047 85.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT754.300S 2018-01-26T03:58:40.000+01:00 -24.32726 -24.32154 -24.32153 -18.76731 -14.09984 -14.03115 -10.17827 -10.04704 -10.02269 -9.99906 -9.99117 -9.96339 -9.95987 -9.95296 -1.21048 -1.13433 -1.13055 -0.99086 -0.92398 -0.85148 -0.81746 -0.76595 -0.71141 -0.69372 -0.62812 -0.61439 -0.57328 -0.54681 -0.53586 -0.53235 -0.50539 -0.48135 -0.45350 -0.42733 -0.41797 -0.41584 -0.40865 -0.40572 -0.40213 -0.38395 -0.38266 -0.37755 -0.36443 -0.36247 -0.34830 -0.33684 -0.31336 -0.30804 -0.29978 -0.24318 -0.23389 -0.14124 -0.07587 -0.03182 -0.01868 0.00956 0.01521 0.02725 0.03567 0.05613 0.08090 0.09569 0.10566 0.11294 0.11832 0.12693 0.13633 0.14412 0.17866 0.18874 0.19905 0.20657 0.22525 0.22808 0.24663 0.25162 0.26047 0.26351 0.29104 0.29958 0.30719 0.31196 0.32477 0.34451 0.36526 0.37072 0.38868 0.38901 0.39546 0.40768 0.41936 0.43605 0.46768 0.48912 0.49297 0.51384 0.53749 0.58470 0.59202 0.60438 0.62169 0.65451 0.67466 0.74086 0.74428 0.76589 0.76612 0.78474 0.79118 0.82118 0.84292 0.86821 0.88040 0.90039 0.94120 0.94528 0.95810 0.97598 1.00685 1.01665 1.02917 1.04627 1.05550 1.07368 1.08156 1.12533 1.15219 1.18004 1.22881 1.30115 1.35607 1.36770 1.68254 1.76996 1.85101 2.18060 22.20198 22.37751 22.45805 22.52220 22.57166 22.60239 22.65100 22.70610 31.41680 31.48119 41.53769 52.88632 52.92191 53.04546 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F O N N C C C C C C C C H H H H H -0.159290 -0.143303 -0.143298 -0.213600 -0.390233 0.009602 0.250904 0.379185 -0.449213 0.111568 0.043403 0.270492 -0.779137 -0.187088 0.279592 0.350543 0.254750 0.254753 0.260369 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 F F F O N N C C C C C C C C -0.159290 -0.143303 -0.143298 -0.213600 -0.039690 0.009602 0.250904 0.379185 -0.169621 0.111568 0.043403 0.270492 -0.009265 -0.187088 0.00000 2.89248338e+00 -2.54240907e+00 3.14579981e-04 1.32903240e+02 -2.50381631e+01 1.37019641e+02 9.15350063e-03 -5.97528937e-03 5.30760083e+01 -8.4798 -0.0005 0.0005 0.0011 4.0875 4.1898 26.5849 68.3622 86.2487 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 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 26.2450 68.3620 86.2482 120.2360 121.6113 167.1420 173.0805 243.7855 262.4157 293.1508 313.0369 323.4799 411.9986 432.2595 444.6854 486.0900 504.9867 546.7056 597.6430 628.1115 636.8582 642.4843 710.1676 754.5604 794.9932 839.9812 850.6415 978.9823 1009.1156 1013.2140 1050.2353 1052.3796 1081.3016 1152.4470 1218.3257 1228.0925 1303.2811 1406.1573 1411.3073 1440.3587 1466.0234 1479.2341 1542.7839 1613.6340 1643.1200 2183.5163 2986.4313 3063.7373 3121.3925 3214.3108 3492.3745 13.8070 9.5580 1.1237 4.4832 14.4925 4.9984 7.5717 5.0139 5.6338 9.7256 7.2963 10.3306 6.8404 9.2909 12.0913 14.2958 7.8299 7.6732 4.1020 9.2007 7.1506 4.9738 6.0806 2.4409 2.1244 10.5956 1.2884 2.8014 12.4231 2.4029 1.5404 7.4280 4.3002 8.7967 1.6047 8.4720 2.2202 1.2803 2.2220 2.4648 1.0426 1.3827 11.0350 4.7112 6.7419 12.6278 1.0393 1.0978 1.0974 1.0931 1.0773 0.0056 0.0263 0.0049 0.0382 0.1263 0.0823 0.1336 0.1756 0.2286 0.4924 0.4213 0.6369 0.6841 1.0228 1.4087 1.9902 1.1764 1.3512 0.8632 2.1387 1.7087 1.2097 1.8068 0.8188 0.7911 4.4047 0.5493 1.5819 7.4535 1.4534 1.0011 4.8469 2.9623 6.8836 1.4034 7.5283 2.2219 1.4916 2.6076 3.0128 1.3202 1.7826 15.4750 7.2276 10.7243 35.4724 5.4611 6.0715 6.2996 6.6542 7.7417 0.6053 1.0479 0.1665 0.4599 0.9592 1.6543 1.1129 3.6121 1.7242 0.0057 4.7445 1.3289 2.7725 1.2772 2.3145 1.2693 1.5160 2.2906 3.3884 5.1121 12.5099 0.6190 3.0966 24.9201 71.3684 33.2182 34.7443 36.4111 216.0823 58.6699 22.8958 89.9930 56.0044 112.0930 61.2884 16.4705 41.4697 43.3114 56.0615 14.9113 18.8311 12.5224 45.4234 216.2954 356.4531 4.9781 11.3392 7.3909 7.3482 4.9853 60.1628 9 9 9 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.41 -0.18 0.34 -0.26 0.18 -0.34 -0.26 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 0.14 0.00 0.00 -0.11 0.00 0.00 -0.06 0.05 -0.05 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