Gaussian 09 GINC-KIMIK2020 CBGUSER 000281268 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:11,14,12,13,3,5,9,10,4,6,8,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s2s5;s7;s7;s8;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22408.inp" -scrdir="/scratch/" chk=000281268.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 000281268 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 4 6 8 4 5 15 16 17 18 8 19 20 7 21 22 9 10 11 12 23 13 24 25 26 27 14 28 14 29 30 1.4492 1.4485 1.2086 1.5288 1.5286 1.112 1.1106 1.1034 1.103 1.5175 1.1105 1.1078 1.5058 1.1062 1.1069 1.4037 1.4008 1.5043 1.397 1.0872 1.3976 1.0929 1.0984 1.0954 1.1011 1.3992 1.0884 1.3982 1.0888 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 4 4 5 5 15 1 1 1 3 3 17 3 3 3 8 8 19 1 1 1 7 7 21 6 6 9 2 2 5 7 7 12 7 7 13 8 8 8 25 25 26 9 9 14 10 10 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 5 15 16 15 16 16 3 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 9 10 10 5 11 11 12 23 23 13 24 24 25 26 27 26 27 27 14 28 28 14 29 29 13 30 30 113.2576 111.3932 110.1668 109.4757 110.4431 110.7391 104.4004 102.9944 108.9313 109.4515 112.6828 112.5518 109.9419 111.6274 110.3696 110.3666 108.2159 110.4675 105.6006 106.373 108.7538 108.9505 111.6415 111.0974 109.9052 118.8529 121.1445 120.0008 123.0363 121.9126 115.0482 119.7859 120.4012 119.813 119.9029 119.3802 120.7166 111.1371 112.8418 110.9018 107.4944 106.6498 107.528 120.2417 119.8295 119.9287 120.1847 119.7704 120.0448 119.8838 120.031 120.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 6 4 4 4 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 19 19 20 20 1 1 21 21 22 22 6 6 10 10 6 6 9 9 2 2 2 5 5 5 7 7 23 23 7 7 24 24 9 9 28 28 10 10 29 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 17 18 7 21 22 1 17 18 1 17 18 1 17 18 8 19 20 8 19 20 8 19 20 2 11 2 11 2 11 9 10 9 10 9 10 12 23 12 23 13 24 13 24 25 26 27 25 26 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 177.4534 -62.7089 57.5248 -179.0137 60.6089 -59.1757 170.7857 53.5713 -71.4466 -66.2917 176.4939 51.476 47.9698 -69.2446 165.7375 172.3622 51.9702 -64.3786 49.5979 -70.7941 172.8571 -65.5492 174.0587 57.71 -18.9044 161.7022 102.7415 -76.6519 -142.1063 38.5003 -171.5282 8.9576 -53.0336 127.4522 70.0376 -109.4767 -179.458 0.5515 0.0619 -179.9286 179.5564 -0.6491 0.0477 179.8422 106.2317 -132.933 -12.2237 -74.3673 46.4679 167.1772 -0.0977 179.9464 179.8928 -0.0631 -0.1221 179.912 -179.9138 0.1202 0.0238 -179.9578 179.9796 -0.0019 0.0865 -179.9319 -179.9476 0.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 5869 LenP2D= 19296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.95D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00091 0.00267 0.00422 0.00699 0.00893 0.01035 0.01506 0.02045 0.02087 0.02094 0.02106 0.02109 0.02112 0.02116 0.02117 0.02667 0.03591 0.03862 0.04829 0.05282 0.05325 0.05803 0.06258 0.07092 0.07337 0.07466 0.08258 0.09640 0.11224 0.11762 0.12067 0.13103 0.13559 0.13936 0.15630 0.15999 0.16000 0.16001 0.16003 0.16007 0.16259 0.16336 0.21530 0.21913 0.22001 0.22001 0.22326 0.23340 0.23764 0.24391 0.24992 0.25033 0.27758 0.29927 0.30217 0.31001 0.32111 0.32373 0.32501 0.32553 0.32788 0.32924 0.33012 0.33258 0.33324 0.33493 0.33876 0.34107 0.34264 0.34924 0.35002 0.35021 0.35095 0.35366 0.38516 0.40885 0.41659 0.43269 0.45353 0.45909 0.45987 0.47693 0.84906 RFO step: Lambda=-1.82142622D-08. 1 2 3 0.00170967 0.00000372 0.00000000 0.00000191 0.00000007 0.00000007 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 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.76899 2.76145 2.37854 2.89282 2.90972 2.08622 2.08811 2.10717 2.10717 2.89699 2.10229 2.09815 2.87267 2.10660 2.10706 2.67999 2.67359 2.88407 2.66834 2.07520 2.67302 2.06584 2.09386 2.08783 2.08127 2.67426 2.07116 2.67075 2.07135 2.07095 1.96494 1.95097 1.91215 1.90594 1.91631 1.91998 1.85606 1.87529 1.91781 1.91871 1.93664 1.93384 1.88188 1.98680 1.92985 1.94616 1.86679 1.89118 1.83517 1.91385 1.91816 1.91642 1.92193 1.92143 1.87170 2.08384 2.11789 2.08144 2.13050 2.12227 2.03038 2.10382 2.09221 2.08716 2.09750 2.07241 2.11327 1.90449 1.95095 1.92518 1.87080 1.88763 1.92285 2.09554 2.09168 2.09596 2.10199 2.08765 2.09354 2.08608 2.09738 2.09973 3.14102 -1.03338 1.03510 -3.12934 1.03883 -1.01603 3.12933 1.03246 -1.05752 -1.02562 -3.12249 1.07072 1.00073 -1.09614 3.09707 3.07584 0.97401 -1.06118 0.95000 -1.15183 3.09616 -1.08683 3.09453 1.05934 -0.18154 2.95191 1.95535 -1.19438 -2.35747 0.77598 -3.10174 0.04383 -0.98900 2.15658 1.07117 -2.06644 -3.13660 0.00522 0.00109 -3.14027 3.13716 -0.00608 -0.00045 3.13949 1.71737 -2.49967 -0.35393 -1.41613 0.65002 2.79576 -0.00078 -3.14147 3.14058 -0.00010 -0.00049 3.14091 -3.14040 0.00100 -0.00017 -3.14107 3.14052 -0.00038 0.00081 -3.14148 -3.14060 0.00030 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 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 -0.00012 -0.00008 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 0.00007 -0.00007 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00004 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00002 -0.00005 0.00003 -0.00005 0.00007 -0.00003 0.00009 0.00009 0.00003 -0.00001 -0.00012 -0.00007 0.00008 -0.00020 0.00015 -0.00036 0.00026 0.00005 0.00000 -0.00010 0.00016 -0.00005 -0.00004 0.00003 -0.00008 0.00006 0.00002 0.00006 0.00006 -0.00012 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00027 0.00007 0.00014 0.00010 -0.00014 0.00009 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00325 0.00334 0.00333 -0.00099 -0.00087 -0.00093 0.00092 0.00077 0.00094 0.00084 0.00069 0.00086 0.00079 0.00064 0.00081 -0.00026 0.00030 0.00027 -0.00018 0.00038 0.00035 -0.00016 0.00040 0.00037 -0.00227 -0.00207 -0.00273 -0.00253 -0.00272 -0.00252 -0.00209 -0.00236 -0.00224 -0.00251 -0.00226 -0.00253 -0.00036 -0.00037 -0.00010 -0.00011 0.00030 0.00043 0.00003 0.00016 -0.00206 -0.00206 -0.00181 -0.00226 -0.00226 -0.00200 0.00008 0.00000 0.00010 0.00001 0.00004 0.00006 -0.00009 -0.00007 -0.00001 -0.00004 0.00008 0.00005 -0.00005 -0.00003 -0.00008 -0.00005 0.00006 0.00006 0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00007 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00001 -0.00012 0.00002 0.00010 -0.00007 -0.00002 -0.00010 0.00004 0.00010 0.00004 -0.00007 -0.00005 0.00009 -0.00008 0.00004 0.00008 0.00001 -0.00004 -0.00001 0.00007 0.00000 -0.00003 0.00005 -0.00003 -0.00001 -0.00005 0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00006 -0.00007 -0.00003 -0.00002 0.00006 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00013 -0.00014 -0.00015 0.00013 0.00006 0.00013 0.00061 0.00065 0.00051 0.00045 0.00050 0.00035 0.00061 0.00065 0.00050 -0.00014 0.00006 -0.00006 -0.00007 0.00012 0.00000 -0.00014 0.00006 -0.00006 -0.00050 -0.00049 -0.00068 -0.00066 -0.00061 -0.00059 -0.00079 -0.00075 -0.00079 -0.00075 -0.00079 -0.00075 0.00002 -0.00002 -0.00002 -0.00006 0.00000 0.00000 0.00004 0.00004 0.00014 0.00011 0.00006 0.00013 0.00010 0.00004 -0.00004 0.00000 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00007 0.00000 0.00003 -0.00004 -0.00005 0.00002 -0.00006 0.00001 -0.00007 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00007 0.00007 -0.00008 0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00017 0.00009 0.00008 0.00002 0.00007 -0.00007 0.00003 -0.00002 -0.00003 0.00000 -0.00025 0.00025 -0.00044 0.00030 0.00013 0.00000 -0.00014 0.00015 0.00002 -0.00004 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00008 -0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00020 0.00000 0.00010 0.00008 -0.00009 0.00010 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00312 0.00320 0.00317 -0.00086 -0.00081 -0.00081 0.00153 0.00142 0.00145 0.00130 0.00118 0.00121 0.00140 0.00129 0.00131 -0.00039 0.00036 0.00021 -0.00025 0.00051 0.00035 -0.00030 0.00046 0.00030 -0.00277 -0.00256 -0.00340 -0.00319 -0.00333 -0.00312 -0.00288 -0.00312 -0.00304 -0.00327 -0.00305 -0.00328 -0.00034 -0.00039 -0.00011 -0.00017 0.00030 0.00043 0.00007 0.00020 -0.00192 -0.00195 -0.00175 -0.00213 -0.00216 -0.00196 0.00005 0.00000 0.00010 0.00006 0.00004 0.00007 -0.00010 -0.00007 0.00006 -0.00003 0.00011 0.00001 -0.00010 -0.00001 -0.00013 -0.00004 2.76892 2.76143 2.37853 2.89284 2.90970 2.08623 2.08812 2.10720 2.10717 2.89706 2.10236 2.09806 2.87269 2.10662 2.10704 2.68000 2.67357 2.88408 2.66833 2.07520 2.67304 2.06584 2.09389 2.08780 2.08127 2.67427 2.07116 2.67074 2.07135 2.07095 1.96494 1.95095 1.91214 1.90598 1.91613 1.92007 1.85613 1.87531 1.91788 1.91864 1.93667 1.93382 1.88186 1.98680 1.92960 1.94641 1.86635 1.89148 1.83530 1.91385 1.91802 1.91657 1.92195 1.92140 1.87169 2.08381 2.11792 2.08145 2.13052 2.12235 2.03029 2.10381 2.09220 2.08717 2.09750 2.07241 2.11328 1.90429 1.95095 1.92528 1.87088 1.88755 1.92295 2.09554 2.09169 2.09596 2.10199 2.08766 2.09353 2.08608 2.09739 2.09972 -3.13905 -1.03018 1.03828 -3.13020 1.03802 -1.01684 3.13086 1.03388 -1.05607 -1.02433 -3.12131 1.07193 1.00213 -1.09485 3.09839 3.07545 0.97438 -1.06097 0.94975 -1.15132 3.09651 -1.08713 3.09499 1.05964 -0.18431 2.94935 1.95195 -1.19758 -2.36080 0.77286 -3.10463 0.04072 -0.99203 2.15331 1.06812 -2.06972 -3.13694 0.00482 0.00098 -3.14044 3.13746 -0.00565 -0.00038 3.13969 1.71545 -2.50162 -0.35568 -1.41825 0.64786 2.79380 -0.00073 -3.14147 3.14069 -0.00005 -0.00046 3.14098 -3.14050 0.00094 -0.00011 -3.14110 3.14062 -0.00037 0.00070 -3.14149 -3.14073 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.009808 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.140927e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 4 6 8 4 5 15 16 17 18 8 19 20 7 21 22 9 10 11 12 23 13 24 25 26 27 14 28 14 29 30 1.4653 1.4613 1.2587 1.5308 1.5398 1.104 1.105 1.1151 1.1151 1.533 1.1125 1.1103 1.5201 1.1148 1.115 1.4182 1.4148 1.5262 1.412 1.0981 1.4145 1.0932 1.108 1.1048 1.1014 1.4152 1.096 1.4133 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 4 4 4 5 5 15 1 1 1 3 3 17 3 3 3 8 8 19 1 1 1 7 7 21 6 6 9 2 2 5 7 7 12 7 7 13 8 8 8 25 25 26 9 9 14 10 10 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 6 5 15 16 15 16 16 3 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 9 10 10 5 11 11 12 23 23 13 24 24 25 26 27 26 27 27 14 28 28 14 29 29 13 30 30 112.5829 111.7825 109.5579 109.2026 109.7962 110.0065 106.3442 107.4465 109.8822 109.9339 110.9611 110.801 107.824 113.8352 110.5722 111.5069 106.9593 108.3566 105.1474 109.6553 109.9024 109.8029 110.1184 110.0901 107.2403 119.3955 121.3463 119.2579 122.0688 121.5972 116.3323 120.5398 119.8747 119.5855 120.1781 118.7402 121.0816 109.1192 111.7814 110.3046 107.1888 108.1534 110.1709 120.0657 119.8446 120.0897 120.4352 119.6138 119.951 119.5234 120.171 120.3057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 4 4 4 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 19 19 20 20 1 1 21 21 22 22 6 6 10 10 6 6 9 9 2 2 2 5 5 5 7 7 23 23 7 7 24 24 9 9 28 28 10 10 29 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 17 18 7 21 22 1 17 18 1 17 18 1 17 18 8 19 20 8 19 20 8 19 20 2 11 2 11 2 11 9 10 9 10 9 10 12 23 12 23 13 24 13 24 25 26 27 25 26 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 -180.0327 -59.2084 59.307 -179.2978 59.5205 -58.2143 179.2974 59.1555 -60.5913 -58.7637 -178.9056 61.3476 57.3377 -62.8041 177.4491 176.2327 55.8069 -60.801 54.4309 -65.9949 177.3972 -62.2708 177.3034 60.6955 -10.4015 169.132 112.0333 -68.4332 -135.0733 44.4602 -177.7168 2.5114 -56.6654 123.5628 61.3733 -118.3985 -179.714 0.299 0.0626 -179.9244 179.746 -0.3483 -0.0261 179.8796 98.3978 -143.2204 -20.2787 -81.1381 37.2436 160.1854 -0.0449 -179.9931 179.9422 -0.006 -0.0282 179.9609 -179.9317 0.0574 -0.0097 -179.97 179.9383 -0.022 0.0462 -179.9935 -179.9429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,14,12,13,3,5,9,10,4,6,8,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s2s5;s7;s7;s8;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.987072 0.000000 2.331063 2.797906 0.000000 1.449183 4.284045 1.528841 0.000000 3.715735 2.400686 1.528634 2.525674 0.000000 1.448522 6.391308 3.680244 2.419945 4.925251 0.000000 2.365414 7.195673 4.675547 3.699364 6.080053 1.505756 0.000000 4.849771 1.208567 2.519847 3.872520 1.517538 6.185461 7.180842 0.000000 3.679471 8.585834 6.009958 4.899833 7.357795 2.505491 1.403676 8.526529 0.000000 2.653144 6.812326 4.645718 4.097999 6.155930 2.532082 1.400819 7.012264 2.428775 0.000000 6.165978 2.376041 3.865279 5.067282 2.549262 7.442773 8.515498 1.504273 9.826549 8.414565 0.000000 4.780446 9.493125 7.070014 6.111397 8.491188 3.792581 2.422834 9.554336 1.396996 2.798075 10.895867 0.000000 4.047300 7.931364 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3.215014 2.177763 2.817163 1.107800 5.117278 6.319587 2.169295 7.519243 6.511340 2.679783 8.687425 7.834474 8.828322 3.100569 2.515783 2.608868 3.351224 1.766953 0.000000 2.086164 6.828653 4.038013 2.673609 5.087430 1.106155 2.172423 6.451357 2.786031 3.309666 7.566634 4.122918 4.492729 4.819800 4.581036 4.162243 2.470114 3.021492 5.272650 5.042069 0.000000 2.089199 6.632196 4.005852 2.665639 5.134249 1.106873 2.166178 6.420400 2.894023 3.199906 7.678012 4.190018 4.407600 4.806719 4.149129 4.453505 3.064999 2.424849 5.074714 5.439467 1.811756 0.000000 4.086900 9.068389 6.376054 5.089300 7.599778 2.707474 2.167263 8.883311 1.087249 3.416383 10.112401 2.154993 3.886669 3.407782 6.627373 6.439949 5.120046 5.185526 7.726951 7.679096 2.681626 2.888610 0.000000 2.249534 5.790619 3.830400 3.596415 5.356384 2.736574 2.158489 6.073853 3.415234 1.092947 7.498982 3.890972 2.169874 3.418301 3.649541 3.517494 4.269203 4.139793 5.879436 5.798116 3.572773 3.400665 4.314737 0.000000 6.358027 3.022792 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4.686245 3.408011 8.376359 3.888203 2.156354 9.792862 3.408639 1.088770 2.159840 6.017885 5.831682 6.647437 6.557361 8.361504 8.214475 5.407677 5.287306 4.975438 2.496494 9.912358 10.420057 10.342408 4.307552 0.000000 5.983370 10.090677 8.048160 7.422796 9.554463 5.392247 3.886734 10.375556 3.409374 3.409104 11.771035 2.159679 2.159416 1.087739 7.928370 7.699817 7.814488 7.790887 9.999811 9.845685 5.886570 5.872575 4.304303 4.317896 11.853339 12.282180 12.436906 2.486583 2.488630 0.000000 2.2563944 0.1988687 0.1851396 -9.90791 -9.90452 -9.89652 -9.89572 -9.89521 -9.89334 -9.89304 -9.89287 -9.88778 -0.98366 -0.94296 -0.77666 -0.73280 -0.70060 -0.67920 -0.66948 -0.63545 -0.59219 -0.54807 -0.53353 -0.51897 -0.47747 -0.45960 -0.44569 -0.43716 -0.42508 -0.42177 -0.40118 -0.39441 -0.38794 -0.38008 -0.37537 -0.36567 -0.35938 -0.34922 -0.32534 -0.32094 -0.31393 -0.31353 -0.29583 -0.29251 -0.28984 -0.26466 -0.22143 -0.21473 -0.20398 -0.20269 -0.05478 -0.02820 -0.02342 0.05301 0.07661 0.08918 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1.093197 7.975638 3.920320 2.189181 3.450379 3.913067 3.940677 4.369781 4.321584 6.106332 6.144757 3.551762 3.505308 4.335768 0.000000 6.629447 3.011383 4.314472 5.440049 3.023396 7.821954 9.034683 2.159795 10.298101 9.106442 1.108024 11.467412 10.411674 11.522896 4.824777 4.347143 5.371254 5.785554 3.534171 2.783748 7.805684 8.084797 10.467035 8.261066 0.000000 6.529806 3.271256 4.255481 5.195944 2.745969 7.619585 8.939350 2.191178 10.153601 9.150331 1.104831 11.392768 10.509844 11.557898 4.619109 4.720588 5.263663 5.188889 2.642994 2.774027 7.698250 7.634474 10.230127 8.366277 1.780986 0.000000 7.152603 2.594731 4.739788 6.026980 3.510659 8.431843 9.583186 2.169979 10.903534 9.530868 1.101361 12.027227 10.799707 11.984248 4.858173 4.958896 6.260408 6.192066 3.738734 3.797774 8.631672 8.573117 11.144483 8.610850 1.789172 1.809094 0.000000 5.877843 10.890257 8.292017 7.129807 9.642123 4.712715 3.448216 10.865210 2.176090 3.923218 12.212409 1.096013 3.438829 2.181547 8.340036 8.312148 7.291365 7.303836 9.803474 9.834460 4.908015 4.938786 2.499635 5.016290 12.432295 12.323792 13.028965 0.000000 4.781877 8.441730 6.620626 6.222585 8.160289 4.733211 3.442340 8.886582 3.915127 2.175915 10.388887 3.438283 1.096113 2.178466 6.319488 6.337462 6.779166 6.738384 8.608029 8.638986 5.417943 5.384408 5.013266 2.520577 10.653711 10.840007 10.951617 4.346975 0.000000 6.122696 10.557822 8.355340 7.567019 9.857342 5.457489 3.937538 10.819778 3.442877 3.447899 12.281858 2.182324 2.182093 1.095898 8.195309 8.188527 7.942463 7.926517 10.179713 10.209414 5.929115 5.924985 4.346338 4.359114 12.522457 12.593400 12.957624 2.515427 2.513550 0.000000 2.4454700 0.1851782 0.1732730 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 5802 LenP2D= 19031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.09D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.192607049860 -616.237452070921 -0.044845021062 -616.412932614963 -0.175480544042 -616.412120068109 0.000812546854 -616.475154129706 -0.063034061597 -616.480148239486 -0.004994109780 -616.480458325491 -0.000310086005 -616.480478123232 -0.000019797741 -616.480503757537 -0.000025634305 -616.480503442224 0.000000315312 -616.480504047231 -0.000000605007 -616.480504072115 -0.000000024883 -616.480504083815 -0.000000011700 -616.480504084731 -0.000000000916 -616.480504084770 -0.000000000039 -616.480504084779 -0.000000000008 -616.480504085 16 6.140234363560e+02 -3.053335910941e+03 1.014687298269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73866078e-01 -1.28779825e+00 9.56231142e-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 30 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002505547 0.002069924 -0.001617364 -0.021200536 0.048502674 -0.054999376 -0.000053843 -0.001647607 -0.004270278 -0.001997426 0.016032544 -0.004473055 -0.006762507 -0.001403805 0.003212006 0.004340733 0.008086580 -0.002984405 0.001930749 -0.010115035 0.004163076 0.021416988 -0.044083243 0.047909502 -0.000662467 -0.001660798 0.000812168 0.010446425 0.004736843 -0.004431238 0.017824853 0.004653204 -0.002358011 -0.009508894 -0.004186088 0.003505246 -0.000636331 0.007765963 -0.003822640 -0.008488050 0.005996264 -0.001385045 0.000786580 -0.003671601 0.004187509 0.000414163 -0.004588952 0.001875276 0.004771678 -0.003568820 0.005121317 0.003886553 -0.006173581 -0.002481626 0.001394256 -0.000283239 -0.000905340 0.002691927 0.000207074 -0.000268353 -0.003078830 -0.004721520 0.003499242 -0.002007945 -0.005819705 0.000291159 0.000112478 -0.006200375 0.003118564 -0.000120311 -0.001045389 0.000797825 -0.001923195 0.000858949 0.006179397 -0.000964851 -0.007181194 0.002432334 -0.000705269 0.001627137 -0.002146568 -0.004786515 -0.001658928 0.001742716 0.000176940 0.004423136 -0.002159693 -0.004791808 0.003049589 -0.000544343 0.054999376 0.011753654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.490028201518 -616.490302928367 -0.000274726849 -616.490302583768 0.000000344598 -616.490303499108 -0.000000915339 -616.490305092471 -0.000001593363 -616.490448360883 -0.000143268412 -616.490448580907 -0.000000220024 -616.490448576725 0.000000004182 -616.490448585508 -0.000000008783 -616.490448586613 -0.000000001105 -616.490448586668 -0.000000000055 -616.490448586703 -0.000000000035 -616.490448587 12 6.133279815093e+02 -3.024416076999e+03 1.000615774284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.764158 -18.759012 -9.995977 -9.948710 -9.947001 -9.916234 -9.911022 -9.905269 -9.901404 -9.900982 -9.898868 -9.898445 -9.897018 -9.893129 -0.954866 -0.936399 -0.770829 -0.731863 -0.697709 -0.679305 -0.666470 -0.634602 -0.595224 -0.547363 -0.533424 -0.518313 -0.478123 -0.456088 -0.443117 -0.436956 -0.418063 -0.416747 -0.403030 -0.392443 -0.388980 -0.380036 -0.373064 -0.364608 -0.360148 -0.349553 -0.322559 -0.321882 -0.313019 -0.308204 -0.296699 -0.295922 -0.293204 -0.267402 -0.220895 -0.215476 -0.203999 -0.203539 -0.066167 -0.032511 -0.027559 0.049874 0.072406 0.083245 0.094279 0.098777 0.102271 0.112671 0.121660 0.134944 0.137899 0.146588 0.149247 0.151968 0.157384 0.160988 0.164769 0.172267 0.183406 0.187493 0.199682 0.202603 0.212008 0.221397 0.230691 0.233426 0.235903 0.249421 0.251967 0.254769 0.262342 0.269321 0.283911 0.289820 0.293084 0.310069 0.318618 0.326685 0.342074 0.344034 0.350982 0.366015 0.369169 0.373756 0.376447 0.390300 0.401890 0.407111 0.410044 0.412793 0.426017 0.434444 0.436021 0.448233 0.460885 0.474001 0.487642 0.494215 0.501455 0.506261 0.520485 0.577976 0.606431 0.618579 0.633141 0.647136 0.667480 0.672861 0.723312 0.749285 0.767495 0.826794 0.855757 0.869320 0.877348 0.881578 0.902461 0.912165 0.917021 0.925261 0.961225 0.972170 0.978670 1.004106 1.018220 1.031149 1.049506 1.062689 1.072815 1.089779 1.110955 1.141684 1.144585 1.167455 1.191303 1.229212 1.245098 1.268295 1.316726 1.343997 1.419789 1.490365 1.622297 1.785466 22.324815 22.412953 22.515616 22.537037 22.562155 22.582778 22.608287 22.617632 22.654013 22.671049 22.686808 22.782616 41.518401 41.545501 29.117658 29.117230 15.957695 15.958258 15.959224 15.956230 15.955258 15.954862 15.955900 15.955442 15.956129 15.956166 15.956991 15.954718 2.641190 2.470513 1.497092 1.467434 1.559592 1.517021 1.604496 1.580078 1.618056 1.408830 1.457766 1.503570 1.611213 1.015700 0.924458 1.606786 1.218443 1.073346 1.361098 1.202448 1.214034 1.472511 1.469933 1.195438 1.066832 1.587408 1.520228 1.472682 1.209544 1.503751 1.196773 1.388339 1.500905 2.038702 1.316383 1.336962 1.958879 2.163796 2.020465 1.374535 1.401972 1.766701 1.104139 1.224254 1.381665 1.585916 1.272693 1.243802 1.170760 1.036710 1.114702 1.126184 1.100693 1.154110 1.143389 1.346932 1.314518 1.284365 1.418750 1.507824 1.700125 1.692896 1.200097 1.392592 1.322155 1.531225 1.230014 1.391568 1.254778 1.099366 1.247042 1.544184 1.362603 1.174953 1.223797 1.826686 1.755164 1.259355 1.354880 1.493273 1.959402 1.980706 1.972553 1.774915 1.544828 1.397454 2.144677 1.864895 1.512767 1.533126 1.846818 1.654806 2.174938 2.472725 2.088308 2.372058 1.552824 2.812556 1.569763 1.905756 2.723170 2.114585 2.292460 1.914756 3.103827 2.470294 1.944562 2.296590 2.843415 2.405210 2.651381 2.962276 2.771703 2.764835 2.838550 2.770067 2.898434 2.921458 2.974269 2.905935 2.943569 2.998739 2.897390 2.492144 2.816818 3.015339 2.580188 2.828597 2.642152 2.642342 2.691054 2.581864 2.702359 2.609203 2.721444 2.876398 2.635226 2.688868 2.800065 2.858482 2.848718 2.909330 5.099526 5.122757 57.407934 57.415228 57.404473 57.411014 57.406385 57.395735 57.387639 57.397130 57.385970 57.379908 57.396194 57.381045 105.846533 105.845817 6.133279815093D+02 PT1826.400S 2018-03-23T19:52:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.280121 -0.171790 -0.396202 -0.262118 -0.505054 -0.352477 0.385454 0.227027 -0.397661 -0.402652 -0.798589 -0.231112 -0.222943 -0.246450 0.246905 0.228859 0.187527 0.190591 0.231804 0.228235 0.200217 0.203449 0.231593 0.284167 0.242621 0.237580 0.255508 0.226912 0.229161 0.229560 0.00000 -9.91623 -9.91102 -9.90527 -9.90140 -9.90098 -9.89887 -9.89845 -9.89702 -9.89313 -0.95487 -0.93640 -0.77083 -0.73186 -0.69771 -0.67930 -0.66647 -0.63460 -0.59522 -0.54736 -0.53342 -0.51831 -0.47812 -0.45609 -0.44312 -0.43696 -0.41806 -0.41675 -0.40303 -0.39244 -0.38898 -0.38004 -0.37306 -0.36461 -0.36015 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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 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 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|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|30 H 1S|2S 1.13238 0.85937 0.94236 0.92220 0.94130 1.15394 1.31849 0.16693 0.39256 0.45680 1.13256 0.85915 0.97870 0.86806 1.34436 1.03273 0.98556 0.43827 0.26320 0.30392 1.17425 0.81424 0.72521 0.61644 0.83956 0.89535 0.94059 0.05210 0.12263 0.20914 1.17443 0.81416 0.74358 0.60808 0.74739 0.88863 0.94213 0.00201 0.13593 0.18544 1.17427 0.81419 0.72607 0.63899 0.87225 0.89675 0.90914 0.08875 0.17221 0.19393 1.17438 0.81414 0.74175 0.65141 0.79794 0.86963 0.93303 0.04865 0.13735 0.17751 1.17440 0.81400 0.75704 0.41065 0.89715 0.88801 0.79763 -0.14475 -0.10932 0.13481 1.17472 0.81392 0.79637 0.34767 0.92590 0.78681 0.70998 0.03710 0.06248 0.12146 1.17438 0.81410 0.74961 0.54536 0.91250 0.90012 0.80349 0.01894 0.21498 0.24435 1.17439 0.81402 0.75161 0.57008 0.94729 0.88054 0.78355 0.14126 0.12918 0.21881 1.17421 0.81428 0.72774 0.71359 0.87839 0.92665 0.92942 0.15471 0.21287 0.23581 1.17442 0.81416 0.75542 0.51479 0.92768 0.88625 0.78872 0.11017 0.04983 0.20680 1.17442 0.81414 0.75549 0.51914 0.91137 0.90192 0.78780 -0.04915 0.17355 0.22863 1.17442 0.81418 0.75520 0.52638 0.92983 0.88448 0.78856 0.11118 0.06073 0.19737 0.50889 0.24939 0.51005 0.26154 0.51485 0.30451 0.51447 0.30460 0.50555 0.26462 0.50792 0.26639 0.51211 0.28690 0.51178 0.28686 0.51635 0.25989 0.51177 0.20852 0.50172 0.25674 0.50701 0.26277 0.50510 0.23689 0.51654 0.26018 0.51618 0.25922 0.51618 0.25788 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.286338 -0.206505 -0.389503 -0.241776 -0.486540 -0.345780 0.380384 0.223587 -0.377836 -0.410738 -0.767674 -0.228257 -0.217312 -0.242343 0.241724 0.228411 0.180640 0.180930 0.229836 0.225691 0.200991 0.201358 0.223758 0.279713 0.241540 0.230219 0.258006 0.223275 0.224596 0.225942 0.00000 5.77154220e-01 -1.49882388e+00 9.07970432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4670 -3.8096 2.3078 4.6895 -70.0066 -81.6677 -88.0390 -11.0562 7.2061 0.0155 9.8978 -1.7633 -8.1345 -11.0562 7.2061 0.0155 14.2994 10.0684 28.2358 -30.9243 -39.5004 46.3131 -7.4492 -1.9521 10.2938 31.7488 -6402.4979 -507.8437 -282.9532 -190.2202 357.9639 0.8645 95.5615 281.5967 104.7177 -1321.3979 -1352.1113 -135.6745 61.1467 114.1224 -4.6704 0 -616.4904486 9.415E-9 1.187E-5 7.3587996,-1.3109643,-6.0478353,-8.2199899,5.357582,0.0115543 C01 [X(C12H16O2)] 0.5771542 -1.4988239 0.9079704 @ -0.000002131 0.000007775 -0.000034562 -0.000005300 -0.000018951 -0.000000013 0.000003738 0.000020659 0.000005047 0.000014657 -0.000013015 0.000014145 -0.000023798 -0.000017689 0.000060989 -0.000004238 -0.000011833 0.000018972 0.000001975 0.000013884 -0.000010684 0.000020543 0.000029578 -0.000029638 -0.000010725 -0.000001514 -0.000002185 0.000007364 -0.000005012 0.000009500 0.000013929 -0.000001380 0.000004252 0.000002955 -0.000004479 0.000001344 -0.000007929 0.000003004 0.000000857 0.000006586 0.000008705 -0.000001078 0.000006083 -0.000007797 -0.000004299 0.000001148 -0.000004174 0.000002141 -0.000004928 -0.000005018 0.000002852 -0.000005633 0.000003749 -0.000001097 -0.000001199 0.000005310 -0.000027429 -0.000000647 -0.000007188 -0.000013861 0.000007116 0.000004870 -0.000001293 -0.000006790 0.000000762 0.000004924 0.000001081 0.000001226 -0.000001469 0.000000526 0.000000998 -0.000000068 -0.000003368 -0.000001813 0.000002767 -0.000010394 -0.000004581 -0.000001039 -0.000000686 -0.000005437 0.000002482 -0.000001000 0.000003870 -0.000000384 0.000000821 0.000001652 -0.000000812 0.000000243 0.000003837 -0.000000360 176.12719999999996 AuxInfo=1/0/N:11,14,12,13,3,5,9,10,4,6,8,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s2s5;s7;s7;s8;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000281268 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:11,14,12,13,3,5,9,10,4,6,8,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s2s5;s7;s7;s8;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11425.inp" -scrdir="/scratch/" chk=000281268-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 000281268 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000093 0.000029 0.049564 0.014949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.995896e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.9818797840 172 400 172 52 52 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,14,12,13,3,5,9,10,4,6,8,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s2s5;s7;s7;s8;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.127697 0.000000 2.415670 2.852807 0.000000 1.465285 4.362404 1.530813 0.000000 3.801951 2.446093 1.539760 2.542362 0.000000 1.461294 6.540611 3.751179 2.434537 4.972729 0.000000 2.437337 7.463459 4.846872 3.765767 6.228372 1.520149 0.000000 4.989800 1.258672 2.574644 3.924723 1.533022 6.295829 7.418400 0.000000 3.761720 8.851811 6.174074 4.961310 7.485100 2.537410 1.418187 8.746765 0.000000 2.753369 7.191481 4.908282 4.218156 6.416390 2.559329 1.414804 7.382710 2.444217 0.000000 6.345194 2.434431 3.957277 5.138719 2.599049 7.565118 8.781849 1.526186 10.066000 8.838218 0.000000 4.892601 9.840809 7.294492 6.207833 8.685665 3.841800 2.457674 9.860939 1.412022 2.827218 11.236068 0.000000 4.166967 8.379763 6.260056 5.631905 7.784507 3.855202 2.452448 8.674973 2.819022 1.414503 10.152082 2.443611 0.000000 5.059108 9.635292 7.335458 6.492873 8.820966 4.361606 2.841640 9.833242 2.449218 2.454300 11.279021 1.415157 1.413298 0.000000 2.646173 2.680547 1.103982 2.166482 2.177395 4.021362 4.924946 2.787055 6.291413 4.787011 4.273850 7.310956 6.065487 7.218743 0.000000 2.629452 2.910243 1.104981 2.162657 2.180834 4.007719 4.912536 2.850870 6.266138 4.794757 4.212683 7.289592 6.071820 7.210847 1.768142 0.000000 2.121738 4.884080 2.192726 1.115069 2.803109 2.694206 4.096225 4.257017 5.139984 4.728118 5.266422 6.441835 6.118483 6.861658 3.101484 2.537418 0.000000 2.122391 4.751826 2.190691 1.115068 2.812144 2.695782 4.089855 4.223081 5.151666 4.696866 5.330384 6.445454 6.088550 6.847260 2.530249 3.097413 1.802202 0.000000 4.120402 3.082405 2.193696 2.772194 1.112484 5.122915 6.458617 2.140729 7.639720 6.779500 2.890837 8.890746 8.164502 9.125970 2.567985 3.107010 3.111566 2.579818 0.000000 4.152220 3.216698 2.203888 2.824821 1.110292 5.170879 6.497916 2.157544 7.675305 6.816685 2.734183 8.923385 8.197465 9.157642 3.110545 2.549537 2.627748 3.198822 1.765186 0.000000 2.118293 6.925478 4.088519 2.695775 5.139108 1.114766 2.172399 6.536926 2.821216 3.304772 7.683899 4.164255 4.504945 4.854795 4.612178 4.241214 2.472726 3.062699 5.342696 5.095121 0.000000 2.117222 6.828486 4.080481 2.684044 5.132992 1.115009 2.172221 6.506564 2.852991 3.274931 7.717172 4.183595 4.481314 4.851108 4.246745 4.593347 3.043545 2.461449 5.038912 5.397872 1.795197 0.000000 4.152798 9.269772 6.486831 5.119593 7.657641 2.736759 2.183726 9.022242 1.098148 3.440749 10.250415 2.175057 3.917157 3.441472 6.711641 6.676150 5.146844 5.177201 7.715682 7.750835 2.736001 2.796983 0.000000 2.337525 6.201477 4.124438 3.733287 5.661788 2.752308 2.164287 6.490721 3.428885 1.093197 7.975638 3.920321 2.189182 3.450379 3.913066 3.940676 4.369781 4.321584 6.106331 6.144757 3.551762 3.505307 4.335768 0.000000 6.629447 3.011383 4.314471 5.440049 3.023396 7.821953 9.034682 2.159796 10.298100 9.106442 1.108024 11.467412 10.411675 11.522896 4.824777 4.347143 5.371254 5.785553 3.534171 2.783748 7.805684 8.084797 10.467035 8.261065 0.000000 6.529806 3.271256 4.255481 5.195944 2.745969 7.619585 8.939349 2.191178 10.153600 9.150332 1.104831 11.392769 10.509844 11.557898 4.619110 4.720588 5.263663 5.188889 2.642994 2.774028 7.698250 7.634474 10.230128 8.366276 1.780986 0.000000 7.152603 2.594731 4.739788 6.026980 3.510659 8.431843 9.583186 2.169979 10.903534 9.530869 1.101362 12.027228 10.799708 11.984248 4.858174 4.958897 6.260408 6.192067 3.738734 3.797775 8.631672 8.573117 11.144484 8.610850 1.789172 1.809093 0.000000 5.877844 10.890257 8.292018 7.129808 9.642123 4.712716 3.448217 10.865210 2.176090 3.923218 12.212410 1.096013 3.438829 2.181547 8.340036 8.312148 7.291366 7.303836 9.803475 9.834460 4.908015 4.938787 2.499635 5.016290 12.432296 12.323792 13.028965 0.000000 4.781877 8.441729 6.620626 6.222585 8.160289 4.733211 3.442340 8.886582 3.915126 2.175914 10.388887 3.438283 1.096113 2.178466 6.319488 6.337461 6.779167 6.738384 8.608029 8.638986 5.417943 5.384408 5.013266 2.520578 10.653711 10.840007 10.951617 4.346975 0.000000 6.122696 10.557822 8.355339 7.567019 9.857341 5.457488 3.937538 10.819777 3.442876 3.447898 12.281857 2.182324 2.182092 1.095898 8.195308 8.188526 7.942463 7.926517 10.179712 10.209413 5.929114 5.924984 4.346337 4.359114 12.522456 12.593400 12.957624 2.515427 2.513550 0.000000 C12H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,14,12,13,3,5,9,10,4,6,8,7,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.1/rA:30OO1CCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s2s5;s7;s7;s8;s9;s10;s12s13;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4454703 0.1851782 0.1732730 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= 6786 NPrTT= 34272 LenC2= 5802 LenP2D= 19031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.09D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.210894720105 -616.221089060878 -0.010194340772 -616.412467512591 -0.191378451713 -616.376271953461 0.036195559130 -616.471311095505 -0.095039142044 -616.489117827445 -0.017806731940 -616.490345687449 -0.001227860004 -616.490409671358 -0.000063983908 -616.490412991893 -0.000003320535 -616.490402289370 0.000010702522 -616.490402374703 -0.000000085332 -616.490402478870 -0.000000104168 -616.490402525626 -0.000000046756 -616.490402534310 -0.000000008683 -616.490402534624 -0.000000000315 -616.490402534664 -0.000000000040 -616.490402534666 -0.000000000001 -616.490402535 17 6.133281699897e+02 -3.024416522278e+03 1.000616069970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282547. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.35D+02 7.66D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 7.18D+01 2.39D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.44D-01 7.04D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 5.10D-05 1.19D-03. 47 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 9.51D-09 1.16D-05. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 9.47D-13 1.07D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 4.39D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 413 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.455 -5.625 136.879 0.709 -0.079 77.203 263.746 -9.051 279.082 0.638 -1.875 124.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1167.700S 2018-03-23T19:57:41.000+01:00 -18.76415 -18.75902 -9.99598 -9.94871 -9.94700 -9.91623 -9.91101 -9.90527 -9.90139 -9.90098 -9.89886 -9.89844 -9.89702 -9.89311 -0.95487 -0.93639 -0.77082 -0.73186 -0.69771 -0.67930 -0.66646 -0.63460 -0.59522 -0.54736 -0.53342 -0.51831 -0.47812 -0.45608 -0.44312 -0.43695 -0.41806 -0.41674 -0.40303 -0.39244 -0.38898 -0.38003 -0.37306 -0.36461 -0.36015 -0.34955 -0.32256 -0.32188 -0.31302 -0.30820 -0.29670 -0.29592 -0.29320 -0.26740 -0.22089 -0.21546 -0.20400 -0.20354 -0.06617 -0.03250 -0.02756 0.04989 0.07241 0.08324 0.09429 0.09877 0.10228 0.11268 0.12166 0.13494 0.13790 0.14659 0.14925 0.15197 0.15738 0.16099 0.16477 0.17227 0.18340 0.18750 0.19969 0.20261 0.21201 0.22141 0.23069 0.23343 0.23593 0.24943 0.25197 0.25485 0.26235 0.26933 0.28392 0.28985 0.29313 0.31008 0.31864 0.32667 0.34208 0.34404 0.35100 0.36600 0.36918 0.37376 0.37648 0.39036 0.40188 0.40715 0.41004 0.41280 0.42605 0.43447 0.43603 0.44822 0.46090 0.47400 0.48757 0.49421 0.50145 0.50626 0.52048 0.57800 0.60645 0.61853 0.63314 0.64714 0.66751 0.67287 0.72329 0.74929 0.76749 0.82680 0.85577 0.86932 0.87737 0.88158 0.90246 0.91216 0.91703 0.92526 0.96120 0.97217 0.97866 1.00412 1.01822 1.03119 1.04951 1.06275 1.07285 1.08979 1.11098 1.14169 1.14459 1.16746 1.19132 1.22922 1.24511 1.26829 1.31673 1.34399 1.41980 1.49035 1.62229 1.78548 22.32482 22.41295 22.51562 22.53704 22.56216 22.58278 22.60828 22.61764 22.65402 22.67105 22.68682 22.78263 41.51840 41.54551 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.286416 -0.206495 -0.389523 -0.241748 -0.486505 -0.345705 0.380484 0.223605 -0.377838 -0.410847 -0.767687 -0.228263 -0.217408 -0.242339 0.241715 0.228404 0.180636 0.180946 0.229817 0.225669 0.200988 0.201360 0.223791 0.279723 0.241551 0.230218 0.258012 0.223293 0.224631 0.225928 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 O O C C C C C C C C C C C C -0.286416 -0.206495 0.080597 0.119835 -0.031019 0.056644 0.380484 0.223605 -0.154047 -0.131124 -0.037906 -0.004970 0.007223 -0.016411 0.00000 5.11944895e-01 -1.76683417e+00 1.42839530e-01 1.82454601e+02 -5.62538348e+00 1.36879402e+02 7.08582194e-01 -7.93045656e-02 7.72033434e+01 -11.3020 -7.1136 -0.0006 -0.0005 0.0000 2.3639 11.6721 24.3067 40.5693 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 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|A|A|A 11.4767 24.1418 40.5650 47.3392 65.9432 94.7472 107.8059 124.9112 129.3880 196.1126 204.4112 251.7554 372.6982 377.7405 401.8381 457.8299 463.4023 492.0779 578.8200 595.3487 616.2958 702.3058 735.7249 737.9269 803.0677 815.1204 831.8472 856.7040 909.1265 936.9413 948.4935 958.4592 978.7419 989.5141 995.4682 1019.7073 1026.2391 1059.2268 1072.2904 1080.5240 1094.1003 1107.0149 1165.7587 1170.5070 1170.9806 1184.2490 1203.8333 1214.0936 1255.9496 1264.8115 1276.8304 1306.4968 1336.7809 1355.6474 1367.8413 1384.8327 1406.1377 1431.7111 1439.2663 1443.6807 1456.9334 1463.3480 1473.2614 1485.2601 1489.9944 1594.9748 1618.5178 1639.3303 2893.6000 2904.0791 2935.7016 2945.1270 2950.8113 2980.7507 2998.5743 3021.3379 3067.6182 3085.6827 3107.6016 3119.7967 3125.0167 3138.8775 3157.7090 3177.5575 3.8217 3.7663 4.7201 2.7550 2.4452 1.1062 2.6570 2.8488 3.1493 6.3056 2.9724 4.1036 4.3032 3.6876 2.8386 2.1327 2.7565 3.8342 4.4416 4.8426 6.3650 2.3323 1.1809 1.3430 3.9723 2.4658 1.5194 1.2510 1.3095 4.1740 2.1516 1.3450 1.3714 6.2863 1.3498 1.6978 2.2415 5.2855 2.8111 1.8754 2.8210 1.8985 1.4032 1.7084 1.0711 1.1157 1.0911 2.4707 1.2282 1.3729 1.1368 1.4411 1.3530 1.7380 1.2422 4.3824 1.6841 1.0972 2.1194 1.0655 1.0582 1.0931 1.0853 2.2357 1.1018 6.1889 6.0317 7.8889 1.0546 1.0543 1.1037 1.1059 1.0613 1.0382 1.0958 1.0607 1.0949 1.1031 1.0876 1.1005 1.0866 1.0931 1.0988 1.0956 0.0003 0.0013 0.0046 0.0036 0.0063 0.0059 0.0182 0.0262 0.0311 0.1429 0.0732 0.1532 0.3522 0.3100 0.2701 0.2634 0.3488 0.5470 0.8768 1.0113 1.4244 0.6778 0.3766 0.4309 1.5094 0.9653 0.6195 0.5410 0.6377 2.1589 1.1404 0.7280 0.7740 3.6265 0.7881 1.0402 1.3909 3.4939 1.9044 1.2901 1.9896 1.3708 1.1235 1.3791 0.8654 0.9219 0.9317 2.1457 1.1415 1.2940 1.0919 1.4493 1.4245 1.8819 1.3694 4.9517 1.9619 1.3251 2.5867 1.3084 1.3234 1.3792 1.3879 2.9059 1.4412 9.2762 9.3094 12.4911 5.2025 5.2386 5.6044 5.6518 5.4446 5.4350 5.8049 5.7048 6.0707 6.1884 6.1881 6.3108 6.2523 6.3454 6.4552 6.5177 5.9294 0.6154 0.9458 1.4837 1.4517 0.6546 3.6664 2.1180 3.1095 0.8137 1.8584 8.3037 2.1376 2.4839 0.0155 0.9817 8.9620 17.9585 0.2866 3.7345 0.1290 26.6173 17.1165 75.9465 2.2321 1.5505 0.6248 0.2041 1.5177 11.9145 11.3732 5.2356 0.0248 0.0998 0.0992 1.6779 27.3857 145.2777 1.3827 5.1762 52.3869 0.4413 17.9544 46.9121 1.4132 1.4538 3.6009 1.6807 4.7551 38.7322 5.1492 46.3821 59.2248 11.8116 62.1266 9.5277 2.6261 21.9478 10.4649 19.9108 17.8875 15.9716 4.4772 17.1676 6.5054 1.7292 8.5697 103.7127 18.5889 109.6798 63.2556 50.1088 25.4182 5.3752 13.7269 12.4475 14.6905 30.1215 11.9015 13.7482 1.3478 35.4001 32.6325 5.8201 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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