Gaussian 09 GINC-KIMIK2068 CBGUSER 000264830 EM64L-G09RevD.01 5-Mar-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 200.1518999999999 0 1 AuxInfo=1/0/N:7,6,9,5,16,14,15,12,13,10,11,8,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1,16.1/rA:32O1NN1CCCCC3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s1s2;s2;s3s4;s8;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8592.inp" -scrdir="/scratch/" chk=000264830.chk nprocshared=4 mem=3GB #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 000264830 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 8 4 8 9 10 5 6 10 7 17 18 19 20 21 22 23 24 11 25 26 27 12 13 14 28 15 29 16 30 16 31 32 1.2224 1.5052 1.4012 1.4809 1.154 1.5523 1.5378 1.4864 1.5221 1.1081 1.1154 1.096 1.0954 1.105 1.0976 1.0965 1.0969 1.5009 1.1047 1.1031 1.1049 1.4003 1.4002 1.3979 1.0898 1.398 1.0898 1.399 1.0892 1.399 1.0892 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 8 2 2 2 5 5 6 4 4 4 7 7 17 4 4 4 19 19 20 5 5 5 22 22 23 1 1 2 2 2 2 25 25 26 8 8 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 9 5 6 10 6 10 10 7 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 11 11 25 26 27 26 27 27 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 119.7117 117.9637 122.2065 110.7998 109.5199 109.8712 110.6669 108.6982 107.2112 113.7552 108.956 108.2417 110.0466 109.973 105.5256 112.0744 111.8783 110.5984 107.7967 106.8932 107.3464 110.6906 111.8065 112.1889 107.106 107.0977 107.6895 120.6385 122.0906 117.2674 110.9546 111.962 110.5672 107.2422 108.6839 107.2694 119.7684 119.4819 120.6744 119.4885 120.1979 120.3118 119.4872 120.1982 120.3118 120.0974 119.8733 120.0286 120.0981 119.87 120.0309 120.1525 119.9217 119.9251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 3 3 10 10 4 4 24 24 -1 -2 180.0634 estimate D2E/DX2|estimate D2E/DX2 182.2982 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 9 9 9 4 4 9 9 4 4 4 8 8 8 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 4 4 4 17 17 17 18 18 18 1 1 2 2 8 8 13 13 8 8 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 6 10 5 6 10 1 11 1 11 25 26 27 25 26 27 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 -61.838 60.5212 178.0338 114.2984 -123.3424 -5.8298 -1.1389 179.5281 -177.1056 3.5615 -56.3587 -176.1386 64.3105 119.6752 -0.1047 -119.6556 -62.5704 174.2574 59.9773 175.7412 52.569 -61.711 58.2552 -64.917 -179.1971 55.0597 176.2754 -64.1107 177.4982 -61.2861 58.3278 -64.1072 57.1085 176.7224 178.3558 59.0307 -62.0766 -59.0697 -178.3948 60.4979 56.7653 -62.5597 176.3329 -92.5077 84.36 86.8148 -96.3175 177.2826 -2.2386 0.4529 -179.0683 -177.342 2.0495 -0.5033 178.8882 -0.1092 -179.8028 179.4114 -0.2822 0.2102 179.8502 -179.1806 0.4594 -0.1796 -179.882 179.5135 -0.1888 0.1287 179.8311 -179.5107 0.1916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7628 LenP2D= 25603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.01D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00330 0.00382 0.00416 0.00540 0.00907 0.01136 0.01790 0.02051 0.02098 0.02101 0.02106 0.02107 0.02110 0.02119 0.02137 0.02894 0.03484 0.04604 0.04876 0.05457 0.05567 0.05606 0.05722 0.05900 0.06442 0.06962 0.07213 0.07427 0.07493 0.08576 0.08948 0.12374 0.14443 0.15678 0.15770 0.15984 0.15999 0.15999 0.16001 0.16009 0.16013 0.16031 0.16039 0.16067 0.16113 0.16590 0.19687 0.20138 0.21248 0.21990 0.22152 0.23125 0.23398 0.24238 0.25540 0.27266 0.28012 0.30119 0.31148 0.31877 0.32092 0.32641 0.32864 0.33138 0.33179 0.33281 0.33645 0.33939 0.34030 0.34098 0.34127 0.34186 0.34480 0.34828 0.34862 0.34897 0.34900 0.34907 0.35410 0.41637 0.41790 0.44551 0.45419 0.45706 0.46070 0.47154 0.56666 0.81321 1.22291 RFO step: Lambda=-2.13446181D-08. 1 2 0.00064502 0.00000018 0.00000020 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.41228 2.86416 2.64185 2.80221 2.25454 2.96953 2.94770 2.81292 2.91041 2.09189 2.08354 2.08460 2.08517 2.07872 2.08718 2.08831 2.09009 2.85456 2.08644 2.07607 2.08841 2.68238 2.68022 2.66846 2.07104 2.66591 2.06907 2.67262 2.07016 2.67443 2.07007 2.07048 2.06579 2.05718 2.14737 1.95741 1.93196 1.89551 1.92854 1.88526 1.86170 2.00226 1.86958 1.85496 1.92054 1.92686 1.88486 1.92994 1.91319 1.90855 1.89550 1.90985 1.90662 1.91928 1.94161 1.95414 1.87402 1.87689 1.89498 2.13223 2.08040 2.07020 1.91981 1.91352 1.95286 1.88899 1.88738 1.89998 2.13970 2.05558 2.08189 2.09953 2.09395 2.08935 2.10082 2.07222 2.10998 2.09655 2.09052 2.09610 2.09633 2.09174 2.09506 2.09073 2.09587 2.09651 3.14463 3.21631 -1.15845 1.00423 3.04253 1.81685 -2.30366 -0.26536 0.15415 -2.95833 -2.81199 0.35871 -0.81783 -2.89307 1.28034 2.14913 0.07389 -2.03589 -0.95968 -3.09678 1.17475 -3.12426 1.02182 -0.98983 1.12853 -1.00857 -3.02022 0.97871 3.06801 -1.12541 -3.12534 -1.03603 1.05374 -1.08035 1.00896 3.09872 -3.13850 1.07081 -1.05307 -1.02919 -3.10306 1.05624 1.04968 -1.02419 3.13511 -2.31794 0.70507 0.79542 -2.46475 3.03791 -0.07470 0.01661 -3.09600 -3.06104 0.06156 -0.03397 3.08863 0.00992 -3.12527 3.12261 -0.01258 0.02479 -3.12855 -3.09739 0.03246 -0.01932 3.13491 3.11585 -0.01310 0.00202 3.13097 -3.12781 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0.00000 0.00000 0.00001 0.00015 -0.00004 -0.00012 -0.00009 -0.00008 -0.00016 -0.00013 -0.00012 -0.00012 -0.00013 -0.00008 -0.00009 -0.00003 -0.00001 -0.00001 -0.00006 -0.00005 -0.00005 0.00026 0.00027 0.00024 0.00021 0.00022 0.00019 0.00023 0.00023 0.00020 -0.00009 -0.00012 -0.00009 -0.00006 -0.00009 -0.00006 -0.00008 -0.00012 -0.00009 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00003 0.00003 0.00004 0.00008 0.00003 0.00009 0.00004 -0.00006 -0.00005 -0.00001 0.00000 0.00004 0.00006 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00001 0.00006 0.00002 -0.00001 -0.00012 0.00005 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00011 0.00006 0.00013 0.00000 0.00004 -0.00011 -0.00004 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0.00001 0.00003 0.00004 0.00004 0.00000 -0.00012 0.00010 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00005 -0.00011 0.00010 0.00011 0.00000 0.00002 -0.00011 -0.00005 0.00005 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00004 -0.00005 -0.00001 0.00017 -0.00006 -0.00002 -0.00003 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00018 -0.00003 -0.00050 -0.00052 -0.00053 -0.00060 -0.00061 -0.00063 -0.00015 -0.00021 -0.00006 -0.00012 0.00091 0.00103 0.00096 0.00082 0.00093 0.00087 -0.00018 -0.00019 -0.00019 -0.00022 -0.00024 -0.00023 -0.00009 -0.00011 -0.00011 0.00003 0.00002 0.00004 -0.00004 -0.00006 -0.00003 -0.00008 -0.00010 -0.00007 -0.00025 -0.00026 -0.00022 -0.00021 -0.00022 -0.00018 -0.00024 -0.00025 -0.00021 -0.00022 -0.00014 -0.00017 -0.00009 0.00006 0.00006 -0.00002 -0.00003 -0.00008 -0.00003 0.00000 0.00004 0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 2.41229 2.86420 2.64189 2.80225 2.25454 2.96941 2.94781 2.81291 2.91043 2.09190 2.08353 2.08461 2.08516 2.07871 2.08719 2.08832 2.09010 2.85455 2.08642 2.07607 2.08842 2.68241 2.68019 2.66844 2.07103 2.66592 2.06907 2.67264 2.07016 2.67442 2.07007 2.07049 2.06577 2.05723 2.14731 1.95730 1.93206 1.89562 1.92854 1.88528 1.86159 2.00220 1.86963 1.85498 1.92055 1.92687 1.88483 1.92992 1.91317 1.90858 1.89551 1.90984 1.90664 1.91930 1.94162 1.95412 1.87402 1.87691 1.89496 2.13227 2.08040 2.07016 1.91976 1.91350 1.95302 1.88892 1.88736 1.89995 2.13966 2.05563 2.08190 2.09952 2.09394 2.08936 2.10082 2.07223 2.10998 2.09654 2.09054 2.09609 2.09632 2.09176 2.09505 2.09074 2.09588 2.09650 3.14481 3.21628 -1.15895 1.00371 3.04199 1.81625 -2.30427 -0.26599 0.15400 -2.95854 -2.81205 0.35860 -0.81691 -2.89204 1.28130 2.14995 0.07482 -2.03502 -0.95985 -3.09697 1.17456 -3.12448 1.02159 -0.99006 1.12844 -1.00868 -3.02033 0.97874 3.06803 -1.12536 -3.12538 -1.03609 1.05371 -1.08043 1.00886 3.09865 -3.13875 1.07055 -1.05329 -1.02940 -3.10328 1.05605 1.04944 -1.02444 3.13490 -2.31816 0.70493 0.79525 -2.46484 3.03798 -0.07464 0.01659 -3.09603 -3.06112 0.06152 -0.03397 3.08867 0.00994 -3.12527 3.12263 -0.01257 0.02482 -3.12853 -3.09741 0.03243 -0.01931 3.13492 3.11587 -0.01308 0.00198 3.13093 -3.12783 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.002283 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.082098e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 8 4 8 9 10 5 6 10 7 17 18 19 20 21 22 23 24 11 25 26 27 12 13 14 28 15 29 16 30 16 31 32 1.2765 1.5157 1.398 1.4829 1.1931 1.5714 1.5599 1.4885 1.5401 1.107 1.1026 1.1031 1.1034 1.1 1.1045 1.1051 1.106 1.5106 1.1041 1.0986 1.1051 1.4195 1.4183 1.4121 1.0959 1.4107 1.0949 1.4143 1.0955 1.4152 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 8 2 2 2 5 5 6 4 4 4 7 7 17 4 4 4 19 19 20 5 5 5 22 22 23 1 1 2 2 2 2 25 25 26 8 8 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 9 9 5 6 10 6 10 10 7 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 11 11 25 26 27 26 27 27 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 118.3608 117.8675 123.0352 112.1514 110.6933 108.6047 110.4975 108.0174 106.6675 114.7209 107.1189 106.2816 110.0389 110.4012 107.9947 110.5772 109.6177 109.352 108.6043 109.4266 109.2412 109.9665 111.2463 111.9642 107.3736 107.5377 108.5743 122.1676 119.1979 118.6139 109.9972 109.6365 111.8905 108.2309 108.1389 108.8606 122.5958 117.7763 119.2835 120.2942 119.9743 119.7108 120.3683 118.7296 120.8929 120.1232 119.7781 120.0977 120.1106 119.848 120.038 119.7902 120.0846 120.1213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 3 10 4 24 -1 180.1738 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 8 9 9 9 4 4 9 9 4 4 4 8 8 8 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 4 4 4 17 17 17 18 18 18 1 1 2 2 8 8 13 13 8 8 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 6 10 5 6 10 1 11 1 11 25 26 27 25 26 27 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -66.3741 57.538 174.324 104.098 -131.9899 -15.204 8.8323 -169.4998 -161.1151 20.5527 -46.858 -165.7606 73.358 123.136 4.2335 -116.6479 -54.9855 -177.4324 67.3084 -179.0069 58.5462 -56.713 64.6603 -57.7866 -173.0458 56.0757 175.784 -64.4811 -179.0685 -59.3603 60.3746 -61.8993 57.8089 177.5438 -179.8229 61.3531 -60.3364 -58.9685 -177.7925 60.518 60.1422 -58.6819 179.6286 -132.8082 40.3978 45.5745 -141.2195 174.0596 -4.2801 0.9519 -177.3877 -175.3847 3.5269 -1.9462 176.9654 0.5685 -179.0649 178.9125 -0.7208 1.4204 -179.2526 -177.4674 1.8596 -1.1069 179.6171 178.5253 -0.7508 0.1155 179.3913 -179.2101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:7,6,9,5,16,14,15,12,13,10,11,8,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1,16.1/rA:32O1NN1CCCCC3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s1s2;s2;s3s4;s8;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281072 0.000000 5.379678 3.473349 0.000000 2.781994 1.505168 2.639882 0.000000 2.973086 2.516890 3.456721 1.552347 0.000000 2.905082 2.485413 3.414417 1.537827 2.541607 0.000000 3.891062 3.066714 3.688991 2.574951 1.522141 3.917151 0.000000 1.222420 1.401153 4.839793 2.513825 3.080126 3.034589 3.709368 0.000000 3.636490 1.480909 3.351798 2.559111 3.598051 3.641229 3.660492 2.523515 0.000000 4.234054 2.448653 1.153980 1.486414 2.469545 2.434560 2.973136 3.761886 2.709813 0.000000 2.386706 2.478466 5.884091 3.874637 4.460197 4.422920 4.785382 1.500882 2.880317 4.917595 0.000000 3.279820 3.303762 6.488420 4.679021 5.547733 4.925337 6.018310 2.510049 3.470178 5.600875 1.400278 0.000000 3.220651 3.375044 6.631861 4.724896 4.969848 5.521866 4.919438 2.506378 3.558635 5.710526 1.400243 2.433522 0.000000 4.530484 4.574521 7.677312 6.009380 6.819605 6.320594 7.130598 3.791337 4.483923 6.855535 2.417038 1.397915 2.802792 0.000000 4.488288 4.625854 7.798039 6.044880 6.359998 6.794119 6.234237 3.788968 4.551939 6.944742 2.417039 2.802777 1.397970 2.425027 0.000000 5.021334 5.114031 8.262299 6.589262 7.164621 7.132988 7.222172 4.288813 4.942288 7.443334 2.788795 2.423426 2.423434 1.399044 1.398988 0.000000 3.788127 3.463982 3.547452 2.180620 1.108063 2.713449 2.168183 4.061626 4.511690 2.745177 5.497371 6.517175 6.059279 7.828666 7.453121 8.234809 0.000000 2.278126 2.746725 4.490392 2.176673 1.115402 2.778876 2.172762 2.760741 4.047297 3.426701 4.128904 5.260832 4.589499 6.509248 5.981810 6.813005 1.770189 0.000000 3.399433 2.721964 3.545922 2.198367 3.510905 1.095960 4.757959 3.307037 3.596975 2.738220 4.474667 4.673248 5.719636 6.033616 6.873179 7.005695 3.749217 3.774016 0.000000 3.812637 3.452715 3.445943 2.195505 2.818460 1.095397 4.219007 4.068793 4.521202 2.678417 5.493803 6.018876 6.541569 7.414428 7.843213 8.221596 2.536065 3.177155 1.770557 0.000000 2.249420 2.775518 4.458844 2.186665 2.779340 1.104966 4.228424 2.780825 4.141422 3.408519 4.163598 4.674784 5.254244 6.059784 6.515862 6.856129 3.019652 2.555020 1.768016 1.772734 0.000000 4.443115 4.045408 4.635391 3.523842 2.168479 4.707324 1.097621 4.465941 4.707402 3.978451 5.504929 6.810849 5.468163 7.879219 6.756577 7.855585 2.506439 2.494366 5.643212 4.891534 4.874403 0.000000 3.666347 2.755633 4.100001 2.844888 2.181536 4.280970 1.096462 3.255694 3.143598 3.350711 4.057952 5.342644 3.999442 6.334434 5.255263 6.297303 3.093724 2.547523 4.989210 4.813732 4.512062 1.764935 0.000000 4.764969 3.500018 3.076575 2.874219 2.186578 4.257882 1.096872 4.432289 3.759975 2.686989 5.464823 6.607009 5.641821 7.707233 6.900410 7.833876 2.537451 3.102551 4.994638 4.431630 4.803393 1.765170 1.770945 0.000000 4.272166 2.140899 3.078005 2.824453 3.533714 4.173903 3.173750 3.249542 1.104658 2.641348 3.654415 4.427807 4.012187 5.342014 5.003519 5.588749 4.406777 4.158671 4.303768 4.898684 4.762043 4.197714 2.637804 3.055187 0.000000 3.863635 2.152173 4.429909 3.504876 4.423757 4.483725 4.381469 2.645234 1.103109 3.810777 2.378090 2.835330 2.889147 3.611095 3.652689 3.959318 5.420810 4.683869 4.370364 5.449414 4.805762 5.345711 3.646810 4.588604 1.777501 0.000000 4.289216 2.136215 3.060610 2.876626 4.190742 3.658997 4.427983 3.245267 1.104858 2.655113 3.611477 3.847808 4.473248 4.846504 5.354309 5.513193 4.944912 4.741916 3.326872 4.464427 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2.800691 2.805024 4.677081 2.184123 1.095948 3.443484 2.174654 3.921897 3.439965 6.274596 5.476154 3.882459 5.447922 4.496882 6.885436 5.344740 6.144748 3.900529 2.549905 2.647413 0.000000 2.674330 3.907999 7.353211 4.997240 5.049953 5.528134 5.146998 2.676078 4.550007 6.251974 2.168711 3.434018 1.094902 3.919838 2.185203 3.446422 6.091403 4.432691 5.874943 6.490272 4.953855 5.583543 4.305903 6.001963 5.099550 4.029832 5.419746 4.339193 0.000000 5.684457 5.178450 7.805857 6.564937 7.682314 6.810888 7.962906 4.740142 4.880901 7.118877 3.446331 2.174995 3.920937 1.095484 3.441794 2.180416 8.628851 7.609416 6.287635 7.883460 6.739525 8.891588 7.215323 8.268118 5.867221 4.170784 4.776243 2.499356 5.014852 0.000000 4.960795 5.818169 9.255785 7.144904 7.440965 7.615283 7.433359 4.681267 6.049866 8.247056 3.445302 3.921627 2.174490 3.441270 1.095431 2.180592 8.508810 6.910874 7.704439 8.661043 7.081269 7.923354 6.475636 8.156941 6.714322 5.196855 6.719557 5.017280 2.518304 4.348352 0.000000 6.100099 6.296350 9.440289 7.754558 8.495239 8.118141 8.589512 5.439467 6.179623 8.592386 3.933574 3.441946 3.441553 2.180414 2.181668 1.095652 9.545547 8.181053 7.864469 9.220811 7.783486 9.316835 7.665691 9.097969 7.023794 5.255085 6.471749 4.344041 4.353988 2.512907 2.513425 0.000000 1.1015931 0.3014531 0.2790442 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7617 LenP2D= 25459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.01D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.422539785807 -688.360256191211 0.062283594596 -688.625085428629 -0.264829237419 -688.589903271035 0.035182157594 -688.713856557181 -0.123953286146 -688.756409978100 -0.042553420918 -688.757743586494 -0.001333608395 -688.758542411417 -0.000798824922 -688.758597477647 -0.000055066230 -688.758598759576 -0.000001281930 -688.758516283518 0.000082476059 -688.758516436155 -0.000000152638 -688.758516461560 -0.000000025405 -688.758516560983 -0.000000099423 -688.758516568841 -0.000000007858 -688.758516569681 -0.000000000840 -688.758516569763 -0.000000000082 -688.758516569779 -0.000000000015 -688.758516570 18 6.859192744379e+02 -3.755816656211e+03 1.304410012909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.99431688e-01 -1.05516369e-01 3.51541924e-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 31 32 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006091759 0.057697949 -0.042511521 0.009327653 -0.010214932 0.013185287 -0.056561342 -0.058314406 0.034214693 0.001467276 0.000745323 -0.004438156 -0.000406902 0.013945544 -0.005775183 0.002046097 0.004647055 -0.016469854 -0.001167551 0.002232144 0.006266646 -0.003899350 -0.046467353 0.033182060 0.000817490 -0.003576284 0.001524221 0.057622629 0.057975437 -0.033265178 -0.011488358 0.000297685 -0.000814785 -0.001331397 -0.003822019 -0.005632953 -0.001666079 0.005441147 0.004147433 0.005226663 -0.006769703 -0.006422650 0.004384608 0.005603494 0.007955827 0.011118499 -0.002613491 0.002750222 -0.000332884 -0.003302900 0.000215003 -0.003108438 -0.007626785 0.001812159 0.000857142 -0.006255875 0.000801123 -0.006433738 0.000086875 0.001627904 -0.000865379 -0.000627768 0.004302859 -0.000993257 0.004447225 0.000876383 0.005988143 -0.000901149 0.001369618 -0.003828412 -0.003855796 0.002363593 -0.001296279 -0.000426707 -0.000149477 -0.002008322 0.003644433 -0.003383598 -0.001185727 -0.000694204 0.000974150 -0.002117359 -0.001956875 -0.002783730 -0.002316986 0.002450088 0.002088953 0.002281909 -0.002829223 -0.002312627 0.001993213 0.001951825 0.003306274 0.003968197 -0.000910751 0.000995306 0.058314406 0.016450641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.771653248359 -688.771667264306 -0.000014015947 -688.771667271963 -0.000000007657 -688.771667315768 -0.000000043805 -688.771667344481 -0.000000028713 -688.771667349135 -0.000000004654 -688.771667349440 -0.000000000306 -688.771667349446 -0.000000000005 -688.771667349470 -0.000000000024 -688.771667349 9 6.851886579369e+02 -3.733061236864e+03 1.293516463255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 402653184 MDV= 230869019 LenX= 230869019 LenY= 230831714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.739280 -14.050339 -14.024271 -10.009268 -9.998747 -9.955669 -9.939713 -9.930635 -9.923269 -9.921312 -9.920681 -9.919018 -9.918451 -9.908733 -9.900384 -9.892142 -0.953730 -0.872308 -0.842632 -0.790935 -0.750174 -0.698382 -0.688540 -0.678145 -0.653672 -0.611279 -0.579027 -0.564773 -0.557781 -0.519406 -0.478904 -0.469167 -0.440622 -0.436900 -0.416679 -0.410608 -0.401987 -0.398474 -0.387945 -0.382156 -0.380024 -0.367065 -0.355601 -0.353004 -0.343828 -0.328676 -0.324745 -0.321983 -0.319039 -0.313114 -0.310191 -0.305888 -0.297498 -0.294311 -0.241959 -0.239919 -0.218068 -0.205545 -0.075571 -0.050848 -0.030841 -0.021378 -0.008975 0.053663 0.069210 0.078823 0.086457 0.087596 0.100086 0.107780 0.114604 0.122512 0.125527 0.129961 0.131997 0.145057 0.150860 0.153286 0.156286 0.168312 0.173691 0.179023 0.184657 0.191211 0.197573 0.199692 0.210651 0.214255 0.223155 0.226018 0.243596 0.250302 0.257631 0.261938 0.270614 0.277884 0.288379 0.300796 0.302995 0.319120 0.322409 0.326500 0.337196 0.342775 0.350331 0.356136 0.363171 0.371962 0.376655 0.383911 0.386358 0.387959 0.398851 0.400541 0.412165 0.414048 0.426175 0.431505 0.462972 0.478512 0.479824 0.486695 0.494728 0.502911 0.518914 0.533624 0.545316 0.560993 0.582143 0.591217 0.607257 0.610793 0.616097 0.653509 0.666970 0.672047 0.672883 0.698149 0.738210 0.754326 0.811903 0.827688 0.853966 0.862285 0.876521 0.896978 0.906958 0.916749 0.920301 0.949952 0.967128 0.978820 1.001423 1.030739 1.056847 1.063645 1.071813 1.086685 1.093677 1.130581 1.140537 1.144999 1.161703 1.170630 1.194343 1.206524 1.219420 1.237512 1.249244 1.257028 1.323166 1.341504 1.386546 1.475300 1.559593 1.728564 22.289068 22.459774 22.496925 22.532931 22.545404 22.584661 22.597628 22.615596 22.633089 22.650089 22.653614 22.670317 22.764191 31.486753 31.536722 41.575728 29.117128 22.046660 22.047546 15.956722 15.961082 15.947215 15.957112 15.953615 15.954494 15.956074 15.955887 15.955557 15.954820 15.957421 15.955657 15.957106 2.388969 2.031582 2.245349 1.505069 1.528653 1.647127 1.614658 1.381889 1.613292 1.453696 1.536467 1.366370 1.458149 1.470653 1.180655 1.464070 1.412764 1.116337 1.387295 1.272215 1.197082 1.153816 1.175661 1.164480 1.091250 1.493753 1.194268 1.539122 1.340613 1.220460 1.463138 1.335555 1.323010 1.395147 1.688417 1.365831 1.490721 1.488875 1.314639 1.176391 1.966718 2.306027 1.687891 1.390173 1.911790 1.787433 1.953004 1.400570 1.260929 1.563350 1.340056 1.435635 1.417160 1.144911 1.294494 1.182299 1.182492 1.171513 1.211900 1.150951 1.199633 1.333123 1.557313 1.261368 1.163940 1.376561 1.296741 1.385725 1.636942 1.178290 1.148695 1.398714 1.419242 0.978578 1.136561 1.517384 1.935587 1.422216 1.433111 1.336834 1.573283 1.721074 1.775685 1.536217 1.576268 1.496033 1.837316 1.796442 1.806602 1.819155 1.550435 2.146956 1.542616 1.712744 1.928772 2.295516 2.050644 2.001399 1.576259 1.892241 1.751641 2.207339 2.450663 1.808688 1.812106 2.176617 1.762047 1.906118 2.231859 2.117147 2.005589 1.756558 2.073422 2.157286 2.226978 2.062915 3.202042 2.011872 2.181886 1.933017 2.107994 2.639266 2.570466 2.513288 3.249079 2.727602 3.078005 2.896582 2.922599 2.925148 2.845851 2.922958 2.871999 3.017872 2.985764 2.970419 3.048509 3.059688 2.826598 2.711689 2.876680 2.594556 2.734159 2.852641 2.675764 2.654159 2.766655 2.615942 2.920673 2.707661 2.727853 2.729566 2.893098 2.860746 2.776350 3.292496 3.349054 2.910089 4.173875 5.235448 57.408756 57.417437 57.410332 57.397277 57.405244 57.401711 57.407985 57.398080 57.380052 57.387087 57.392758 57.396755 57.381501 80.060997 80.068829 105.843461 6.851886579369D+02 PT4851.500S Mon Mar 5 23:01:46 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.235826 -0.219545 0.023463 0.390902 -0.398998 -0.742202 -0.726880 0.106631 -0.642111 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|31 H 1S|2S|32 H 1S|2S 1.13251 0.85919 0.96850 0.87898 1.31234 1.02483 1.04176 0.43953 0.25484 0.37085 1.15924 0.83100 0.81476 0.75263 0.93657 1.02629 1.09225 0.12123 0.17004 0.32225 1.16044 0.82960 0.95224 0.75897 0.91711 0.95444 0.83783 0.19182 0.18391 0.21886 1.17446 0.81393 0.74161 0.49008 0.76222 0.86315 0.90968 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0.27742 0.50681 0.22238 0.50895 0.26680 0.50911 0.26402 0.50381 0.21352 0.50964 0.26360 0.51109 0.26334 0.51010 0.25940 0.51160 0.23107 0.51053 0.22359 0.51130 0.24574 0.51611 0.23826 0.51229 0.22408 0.51552 0.25225 0.51536 0.25215 0.51536 0.25129 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.283329 -0.226256 -0.005220 0.342637 -0.369668 -0.710587 -0.718740 0.159253 -0.655706 -0.253248 0.240931 -0.331432 -0.370134 -0.238958 -0.223980 -0.226812 0.210284 0.270818 0.224249 0.226875 0.282674 0.226767 0.225563 0.230507 0.257335 0.265879 0.242960 0.245630 0.263630 0.232230 0.232491 0.233357 0.00000 1.01719837e+00 -1.41276638e-01 4.37041195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5855 -0.3591 1.1108 2.8368 -95.9864 -99.7207 -95.0784 -13.1515 3.5253 5.1176 0.9421 -2.7922 1.8501 -13.1515 3.5253 5.1176 129.3529 -3.4574 -1.5797 38.6500 50.1409 4.3134 -9.8576 -3.4311 7.1842 9.3122 -4113.5502 -905.9260 -587.0978 -236.8066 40.4969 -63.7535 2.8361 -35.6046 -30.4575 -893.6595 -805.6809 -242.6050 27.6572 -14.8189 4.1706 0 -688.7716673 5.595E-9 6.663E-6 0.7004279,-2.0759309,1.375503,-9.7778228,2.6210072,3.8048337 C01 [X(C13H16N2O1)] 1.0171984 -0.1412766 0.4370412 @ 0.000007778 0.000013527 -0.000012672 -0.000002514 0.000015276 0.000015753 -0.000006648 -0.000010013 -0.000006391 -0.000000905 0.000005337 0.000019760 0.000005992 -0.000015001 -0.000007759 -0.000002694 0.000000348 -0.000011155 -0.000000207 -0.000002755 0.000000953 0.000002770 -0.000008666 -0.000002274 0.000009217 -0.000004691 -0.000016063 -0.000012194 0.000022238 0.000003724 0.000000010 0.000005342 0.000001958 0.000003008 -0.000006313 0.000004168 -0.000007247 -0.000005040 -0.000004965 -0.000012153 0.000001592 -0.000003853 0.000005875 -0.000007201 0.000003472 -0.000000026 0.000005764 0.000002721 -0.000004785 0.000002213 -0.000002116 -0.000003952 -0.000005916 0.000003284 -0.000000514 0.000002109 -0.000000798 0.000004055 0.000006547 -0.000001487 -0.000002029 0.000004305 -0.000003314 0.000001138 0.000002337 0.000001476 0.000003663 -0.000004344 0.000003350 0.000000829 -0.000004280 -0.000001387 0.000004002 -0.000001348 -0.000001716 -0.000001774 0.000002211 0.000003373 0.000006239 -0.000014686 0.000010169 0.000001348 0.000001976 -0.000000312 -0.000000295 0.000001420 0.000002708 0.000000543 0.000000272 0.000000221 0.000000251 -0.000001902 0.000000007 0.000001220 -0.000000656 -0.000000836 200.1518999999999 AuxInfo=1/0/N:7,6,9,5,16,14,15,12,13,10,11,8,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1,16.1/rA:32O1NN1CCCCC3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s1s2;s2;s3s4;s8;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000264830 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:7,6,9,5,16,14,15,12,13,10,11,8,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1,16.1/rA:32O1NN1CCCCC3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s1s2;s2;s3s4;s8;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4874.inp" -scrdir="/scratch/" chk=000264830-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 000264830 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000177 0.000052 0.041558 0.011900 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.820076e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.5844473828 192 448 192 58 58 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:7,6,9,5,16,14,15,12,13,10,11,8,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1,16.1/rA:32O1NN1CCCCC3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s1s2;s2;s3s4;s8;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341827 0.000000 5.457727 3.509975 0.000000 2.815100 1.515650 2.679795 0.000000 3.013193 2.561757 3.482812 1.571410 0.000000 2.971722 2.530060 3.445135 1.559858 2.572767 0.000000 3.834694 3.072667 3.830397 2.620213 1.540120 3.975725 0.000000 1.276524 1.398006 4.865968 2.502929 3.143548 3.028810 3.713734 0.000000 3.685659 1.482864 3.401675 2.568497 3.551537 3.744962 3.529712 2.532504 0.000000 4.269482 2.439768 1.193052 1.488531 2.476297 2.445568 3.070217 3.742281 2.709530 0.000000 2.406794 2.501783 5.938056 3.884438 4.593187 4.361139 4.915111 1.510567 2.966570 4.921985 0.000000 3.589037 3.090826 6.107136 4.499914 5.533913 4.846273 5.889755 2.570379 3.122214 5.250990 1.419455 0.000000 2.914521 3.681514 7.164801 4.975040 5.349030 5.473923 5.497312 2.508040 4.129065 6.116052 1.418309 2.448656 0.000000 4.754672 4.473238 7.424526 5.906569 6.886763 6.226284 7.140715 3.856038 4.334451 6.622794 2.455817 1.412087 2.825638 0.000000 4.272331 4.896172 8.310425 6.273754 6.735880 6.728758 6.813083 3.814532 5.098968 7.323010 2.454562 2.826201 1.410737 2.447857 0.000000 5.034729 5.218907 8.426850 6.669173 7.405130 7.052142 7.540164 4.344236 5.186237 7.543591 2.837923 2.449234 2.448737 1.414292 1.415246 0.000000 3.896111 3.485935 3.445026 2.172281 1.106980 2.758873 2.183062 4.139627 4.421264 2.661759 5.621970 6.497866 6.410714 7.877359 7.803186 8.451815 0.000000 2.332838 2.820775 4.490399 2.157884 1.102563 2.728840 2.184374 2.879843 4.050800 3.402650 4.324098 5.434764 4.881397 6.731210 6.292049 7.098306 1.787498 0.000000 3.502705 2.758353 3.532746 2.204449 3.537241 1.103122 4.808888 3.298163 3.741391 2.711267 4.368702 4.526150 5.619520 5.855454 6.739515 6.842904 3.767105 3.748237 0.000000 3.873434 3.480049 3.433896 2.192362 2.800135 1.103423 4.253119 4.065670 4.590916 2.662936 5.445028 5.941968 6.518106 7.323460 7.800525 8.153926 2.528272 3.066816 1.791947 0.000000 2.303063 2.805518 4.481714 2.186400 2.803061 1.100008 4.243087 2.766878 4.218241 3.405359 4.079374 4.744537 5.007623 6.060006 6.273091 6.725291 3.110065 2.502943 1.798354 1.796538 0.000000 4.418881 4.085957 4.735211 3.564601 2.180271 4.752090 1.104489 4.529357 4.602444 4.047634 5.716945 6.806155 6.106290 8.014923 7.422449 8.284037 2.514044 2.524845 5.685861 4.894110 4.890416 0.000000 3.511556 2.773875 4.344192 2.904640 2.196975 4.323326 1.105087 3.214727 3.068624 3.515775 4.181624 5.201215 4.634934 6.352952 5.889092 6.645449 3.108854 2.535259 5.042082 4.837809 4.473954 1.780458 0.000000 4.702586 3.436010 3.227944 2.908185 2.206700 4.341315 1.106030 4.375268 3.519523 2.785639 5.505947 6.291300 6.222222 7.543923 7.477282 8.065918 2.554829 3.115610 5.050025 4.517496 4.844203 1.783093 1.795322 0.000000 4.261589 2.130187 3.079211 2.751319 3.374376 4.176340 2.958493 3.264550 1.104098 2.575752 3.849759 4.159236 4.842986 5.309367 5.849613 6.051226 4.166470 4.066254 4.351966 4.843920 4.738682 4.004340 2.572924 2.697733 0.000000 3.854526 2.121493 4.482978 3.479904 4.308319 4.580280 4.124892 2.619047 1.098607 3.799503 2.488269 2.565201 3.479882 3.572559 4.265848 4.306248 5.281223 4.626711 4.547511 5.513683 4.869398 5.113931 3.400801 4.227037 1.784633 0.000000 4.404273 2.154575 3.154886 2.972760 4.231251 3.878010 4.379865 3.250075 1.105137 2.724977 3.569912 3.309510 4.861305 4.461408 5.700685 5.537277 4.945564 4.812821 3.585192 4.669191 4.514661 5.479756 4.076615 4.206470 1.788882 1.792548 0.000000 3.883179 2.885162 5.424002 4.146967 5.412462 4.394848 5.883009 2.800691 2.805024 4.677080 2.184124 1.095949 3.443484 2.174654 3.921896 3.439965 6.274596 5.476155 3.882459 5.447922 4.496881 6.885436 5.344740 6.144748 3.900530 2.549905 2.647413 0.000000 2.674329 3.907999 7.353211 4.997239 5.049953 5.528134 5.146998 2.676078 4.550008 6.251973 2.168711 3.434017 1.094902 3.919838 2.185204 3.446422 6.091402 4.432691 5.874943 6.490272 4.953854 5.583543 4.305903 6.001963 5.099550 4.029831 5.419746 4.339193 0.000000 5.684457 5.178450 7.805857 6.564937 7.682314 6.810888 7.962906 4.740142 4.880901 7.118876 3.446331 2.174995 3.920938 1.095484 3.441793 2.180416 8.628851 7.609416 6.287636 7.883461 6.739525 8.891588 7.215324 8.268118 5.867221 4.170784 4.776243 2.499356 5.014852 0.000000 4.960796 5.818170 9.255786 7.144905 7.440966 7.615283 7.433360 4.681267 6.049867 8.247056 3.445302 3.921627 2.174490 3.441269 1.095432 2.180591 8.508810 6.910875 7.704440 8.661043 7.081269 7.923355 6.475637 8.156942 6.714322 5.196855 6.719558 5.017281 2.518305 4.348352 0.000000 6.100100 6.296350 9.440290 7.754558 8.495239 8.118141 8.589513 5.439467 6.179623 8.592385 3.933574 3.441946 3.441553 2.180414 2.181668 1.095652 9.545547 8.181053 7.864470 9.220811 7.783485 9.316835 7.665692 9.097969 7.023794 5.255085 6.471749 4.344041 4.353989 2.512907 2.513425 0.000000 C13H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:7,6,9,5,16,14,15,12,13,10,11,8,4,3,2,1/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,14.1,16.1/rA:32O1NN1CCCCC3CC2C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s1s2;s2;s3s4;s8;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1015931 0.3014531 0.2790442 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= 8256 NPrTT= 42000 LenC2= 7617 LenP2D= 25459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.01D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.444015530607 -688.307842970591 0.136172560017 -688.612197194707 -0.304354224116 -688.671507266202 -0.059310071495 -688.760973949735 -0.089466683534 -688.769804724338 -0.008830774603 -688.771104602407 -0.001299878068 -688.771589712816 -0.000485110410 -688.771628820921 -0.000039108104 -688.771622963804 0.000005857117 -688.771622455528 0.000000508276 -688.771623282640 -0.000000827112 -688.771623312435 -0.000000029796 -688.771623336188 -0.000000023753 -688.771623340067 -0.000000003879 -688.771623340187 -0.000000000119 -688.771623340214 -0.000000000027 -688.771623340212 0.000000000002 -688.771623340 18 6.851889646256e+02 -3.733061721582e+03 1.293516686233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256513. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.85D-15 1.01D-09 XBig12= 3.07D+02 8.83D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 1.20D+02 2.16D+00. 96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 4.99D-01 8.07D-02. 96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 4.04D-04 1.84D-03. 57 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 4.20D-08 3.61D-05. 6 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 3.50D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 9.28D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.644 -4.997 148.222 -4.192 0.113 103.395 328.436 -21.539 317.671 -7.991 -16.649 170.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2004.200S Mon Mar 5 23:11:18 2018 -18.73928 -14.05034 -14.02427 -10.00926 -9.99874 -9.95567 -9.93971 -9.93063 -9.92326 -9.92130 -9.92068 -9.91901 -9.91844 -9.90873 -9.90038 -9.89214 -0.95373 -0.87231 -0.84263 -0.79093 -0.75017 -0.69838 -0.68854 -0.67814 -0.65367 -0.61128 -0.57903 -0.56477 -0.55778 -0.51940 -0.47890 -0.46916 -0.44062 -0.43689 -0.41668 -0.41061 -0.40199 -0.39847 -0.38794 -0.38216 -0.38002 -0.36706 -0.35560 -0.35300 -0.34382 -0.32867 -0.32474 -0.32198 -0.31904 -0.31311 -0.31019 -0.30589 -0.29750 -0.29431 -0.24196 -0.23992 -0.21807 -0.20554 -0.07557 -0.05084 -0.03084 -0.02137 -0.00898 0.05367 0.06922 0.07882 0.08647 0.08761 0.10009 0.10779 0.11462 0.12252 0.12553 0.12997 0.13201 0.14507 0.15088 0.15330 0.15629 0.16832 0.17370 0.17902 0.18466 0.19121 0.19758 0.19970 0.21065 0.21427 0.22316 0.22604 0.24361 0.25031 0.25765 0.26195 0.27064 0.27795 0.28839 0.30080 0.30299 0.31913 0.32242 0.32654 0.33720 0.34279 0.35034 0.35614 0.36321 0.37198 0.37670 0.38393 0.38638 0.38798 0.39886 0.40057 0.41217 0.41406 0.42620 0.43152 0.46297 0.47854 0.47985 0.48671 0.49473 0.50292 0.51892 0.53367 0.54531 0.56102 0.58218 0.59125 0.60725 0.61081 0.61611 0.65349 0.66695 0.67208 0.67290 0.69815 0.73824 0.75435 0.81190 0.82768 0.85396 0.86229 0.87653 0.89698 0.90698 0.91675 0.92031 0.94998 0.96714 0.97882 1.00143 1.03076 1.05684 1.06365 1.07181 1.08669 1.09371 1.13060 1.14054 1.14500 1.16174 1.17064 1.19435 1.20652 1.21943 1.23753 1.24928 1.25705 1.32320 1.34150 1.38655 1.47531 1.55961 1.72858 22.28908 22.45978 22.49693 22.53293 22.54541 22.58467 22.59763 22.61560 22.63309 22.65010 22.65362 22.67032 22.76420 31.48675 31.53672 41.57573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.283388 -0.226462 -0.005174 0.343070 -0.369725 -0.710605 -0.718627 0.159374 -0.655672 -0.253449 0.240935 -0.331413 -0.370147 -0.238971 -0.223980 -0.226815 0.210278 0.270792 0.224247 0.226867 0.282667 0.226737 0.225501 0.230469 0.257316 0.265883 0.242973 0.245680 0.263567 0.232227 0.232484 0.233362 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C C C C C C C -0.283388 -0.226462 -0.005174 0.343070 0.111345 0.023177 -0.035920 0.159374 0.110500 -0.253449 0.240935 -0.085733 -0.106580 -0.006744 0.008503 0.006546 0.00000 1.02754241e+00 6.80069025e-02 -4.30797277e-01 2.01643810e+02 -4.99699771e+00 1.48222031e+02 -4.19190736e+00 1.13393814e-01 1.03395003e+02 -10.5963 -7.0349 -2.5198 -0.0005 -0.0004 -0.0002 35.9940 48.8889 68.8249 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 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|A|A|A|A|A|A 35.9704 48.8830 68.7959 79.3835 114.1144 148.0709 168.5578 184.4309 203.1372 215.8211 226.1890 229.6417 262.0401 268.3831 295.7623 353.6825 358.6300 377.8681 406.5361 421.5745 450.0958 501.2351 580.4121 593.2989 613.5467 625.1416 650.1456 696.6243 708.0556 736.0856 786.6133 791.5823 858.9956 862.5855 900.3701 936.7208 982.6789 989.9084 996.9303 1001.0164 1016.3152 1029.8451 1050.0688 1056.5653 1083.4301 1106.4130 1118.6005 1141.7739 1168.2652 1174.0354 1180.1469 1189.8686 1223.2377 1293.1985 1318.0120 1327.0441 1356.6512 1379.8075 1382.2298 1392.1489 1432.0662 1445.8806 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