Gaussian 09 GINC-KIMIK2064 CBGUSER 000021345 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.16319999999996 0 1 AuxInfo=1/0/N:11,12,15,13,9,10,16,5,14,7,8,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s6;s9;s10s11;s8;s2s8;s13;s2s15;s5;s5;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31599.inp" -scrdir="/scratch/" chk=000021345.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000021345 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 6 7 20 14 16 4 5 7 6 9 8 17 18 10 19 13 14 11 21 12 22 12 23 24 15 25 26 16 27 28 1.3767 1.3691 1.0108 1.3519 1.352 1.4229 1.4771 1.3759 1.3965 1.409 1.5215 1.0984 1.0991 1.3993 1.0812 1.3732 1.3684 1.3996 1.0858 1.3978 1.0849 1.3934 1.0868 1.0871 1.3905 1.0848 1.0847 1.3855 1.0839 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 14 4 4 5 3 3 6 3 3 3 8 8 17 1 1 4 1 1 3 5 5 13 4 4 11 6 6 12 9 9 12 10 10 11 8 8 15 2 2 8 13 13 16 2 2 15 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 20 20 16 5 7 7 6 9 9 8 17 18 17 18 18 4 10 10 3 19 19 13 14 14 11 21 21 12 22 22 12 23 23 11 24 24 15 25 25 8 26 26 16 27 27 15 28 28 110.1788 124.8679 124.9532 116.3689 126.5623 107.7194 125.7184 107.0671 134.1672 118.7657 114.4226 110.2221 109.7723 108.9099 108.6904 104.3272 107.1111 130.2293 122.6597 107.9236 120.4544 131.622 119.7946 119.8685 120.3369 119.2027 121.1415 119.6547 117.5546 121.4668 120.9785 120.7781 119.5216 119.7003 121.0393 119.4035 119.5572 118.5196 121.893 119.5867 122.8278 114.855 122.3172 117.9152 121.005 121.0798 124.0315 115.1793 120.7892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 20 20 6 6 20 20 16 16 14 14 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 9 9 3 3 6 6 3 3 17 17 18 18 1 1 4 4 5 5 14 14 5 5 13 13 4 4 21 21 6 6 22 22 9 9 23 23 8 8 25 25 13 13 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 6 6 6 6 7 7 7 7 14 14 16 16 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 4 10 4 10 3 19 3 19 8 26 15 28 6 9 6 9 8 17 18 8 17 18 1 19 1 19 1 10 1 10 11 21 11 21 13 14 13 14 13 14 12 22 12 22 15 25 15 25 2 26 2 26 12 23 12 23 11 24 11 24 10 24 10 24 16 27 16 27 2 28 2 28 -0.0071 -179.9994 179.993 0.0008 0.0134 179.9919 -179.9867 -0.0082 -0.0027 -179.9177 -0.0067 -179.984 179.9822 -0.0301 0.0097 179.9973 90.0272 -33.1057 -147.4774 -90.0051 146.862 32.4903 -0.0141 -179.9893 -179.9869 0.0379 -0.0017 179.9913 -179.9915 0.0014 179.9919 0.3596 -0.0215 -179.6539 -90.0011 89.9422 33.8369 -146.2199 146.9176 -33.1391 -179.9918 -0.006 0.017 -179.9971 179.9305 -0.3762 -0.0125 179.6808 -179.9305 -0.0218 0.0125 179.9211 0.0233 -179.9044 179.6612 -0.2665 -0.0154 179.971 179.9987 -0.015 -0.0045 -179.9908 179.923 -0.0633 0.0036 179.9258 -179.697 0.2253 0.0062 179.9823 -179.9159 0.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6682 LenP2D= 22762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.99D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00249 0.01043 0.01496 0.01659 0.01869 0.02023 0.02039 0.02048 0.02101 0.02109 0.02130 0.02136 0.02153 0.02246 0.02268 0.02286 0.02321 0.02345 0.02349 0.02479 0.02666 0.04546 0.04901 0.06256 0.10115 0.13627 0.15221 0.15817 0.15949 0.15968 0.15996 0.16000 0.16009 0.16014 0.16039 0.16108 0.20848 0.21711 0.21995 0.22391 0.22663 0.23237 0.23304 0.24453 0.24726 0.24965 0.27505 0.30286 0.33881 0.34067 0.34733 0.35161 0.35200 0.35250 0.35397 0.35406 0.35436 0.35489 0.35630 0.36209 0.38802 0.40318 0.41432 0.43398 0.44007 0.45069 0.45596 0.45858 0.46103 0.46521 0.46913 0.48575 0.49336 0.49764 0.50585 0.52428 0.54192 RFO step: Lambda=-2.44642039D-08. 1 2 3 0.00170400 0.00000162 0.00000000 0.00000067 0.00000010 0.00000010 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.64485 2.65164 1.92254 2.58028 2.58175 2.74858 2.85677 2.63658 2.72304 2.68601 2.89429 2.09673 2.09108 2.66941 2.05740 2.67865 2.68309 2.66072 2.07186 2.66386 2.07090 2.69732 2.07046 2.07058 2.66940 2.06947 2.07570 2.67141 2.06922 2.07126 1.90671 2.18961 2.18672 2.04480 2.21129 1.85839 2.21347 1.87730 2.33082 2.07506 2.01589 1.89725 1.92146 1.88906 1.89034 1.84172 1.86694 2.27954 2.13671 1.91544 2.11220 2.25554 2.14386 2.09583 2.04328 2.07619 2.10540 2.10159 2.04887 2.12478 2.10953 2.11397 2.09067 2.07855 2.11557 2.08459 2.08303 2.08422 2.09460 2.10430 2.17263 2.01492 2.09562 2.07621 2.11092 2.09606 2.14519 2.02365 2.11433 -0.00318 3.13566 -3.12777 0.01108 0.00258 -3.14058 3.12720 -0.01596 -0.00053 -3.13637 0.00615 -3.14050 -3.13426 0.01217 -0.00108 -3.13784 1.56847 -0.55801 -2.56743 -1.56303 2.59367 0.58425 -0.00087 -3.14073 3.13229 -0.00757 0.00261 -3.13651 3.14020 0.00108 3.13461 -0.00682 -0.00171 3.14004 -0.55317 2.61119 1.57770 -1.54112 -2.71682 0.44754 -3.13864 0.00224 -0.00017 3.14072 -3.11205 0.04172 0.00741 -3.12200 3.11390 -0.03370 -0.00621 3.12939 0.00150 -3.14048 -3.14026 0.00096 -0.00010 3.14138 -3.14099 0.00049 -0.00058 3.14112 3.14139 -0.00009 -0.00240 -3.14133 3.12695 -0.01199 -0.00474 -3.14102 3.13422 -0.00206 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 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 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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-0.00012 -0.00009 0.00000 0.00003 0.00210 0.00213 0.00219 0.00222 0.00212 0.00215 0.00002 0.00004 -0.00001 0.00002 -0.00007 -0.00007 -0.00011 -0.00010 0.00008 0.00003 0.00011 0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00005 -0.00001 0.00002 -0.00002 -0.00005 -0.00002 -0.00005 -0.00004 -0.00001 -0.00004 -0.00002 0.00020 0.00026 0.00018 0.00023 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00006 0.00000 0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00012 0.00002 -0.00014 0.00000 0.00002 -0.00002 0.00002 0.00008 -0.00004 -0.00010 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00057 0.00008 -0.00081 -0.00129 -0.00046 -0.00022 0.00091 0.00116 -0.00014 -0.00016 0.00030 0.00020 0.00016 0.00014 0.00020 0.00018 -0.00027 -0.00021 -0.00024 -0.00032 -0.00026 -0.00029 0.00015 -0.00011 0.00020 -0.00007 -0.00047 -0.00003 -0.00045 -0.00002 0.00010 -0.00004 0.00008 -0.00005 0.00035 0.00026 0.00038 0.00029 0.00036 0.00027 0.00050 0.00042 -0.00005 -0.00014 0.00002 0.00004 0.00011 0.00013 0.00002 0.00005 -0.00007 -0.00004 -0.00008 -0.00003 0.00005 0.00011 0.00005 -0.00004 0.00014 0.00004 0.00002 0.00011 -0.00004 0.00006 0.00004 -0.00012 0.00002 -0.00014 -0.00026 -0.00015 -0.00010 0.00001 0.00002 -0.00001 0.00000 0.00008 -0.00001 -0.00002 -0.00015 0.00000 0.00002 -0.00002 0.00010 0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00015 0.00001 -0.00015 0.00000 0.00003 -0.00002 0.00013 0.00013 -0.00005 -0.00018 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00006 -0.00006 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00006 0.00004 -0.00001 0.00000 0.00001 0.00004 0.00003 -0.00007 0.00050 0.00000 -0.00131 -0.00182 -0.00042 -0.00018 0.00139 0.00163 -0.00009 -0.00007 0.00010 -0.00006 -0.00006 0.00003 0.00015 0.00024 -0.00197 -0.00192 -0.00199 -0.00223 -0.00218 -0.00224 0.00015 -0.00011 0.00037 0.00011 -0.00040 0.00005 -0.00048 -0.00002 -0.00001 -0.00013 0.00009 -0.00003 0.00245 0.00239 0.00257 0.00251 0.00247 0.00241 0.00052 0.00045 -0.00005 -0.00012 -0.00005 -0.00003 0.00001 0.00003 0.00010 0.00007 0.00004 0.00002 -0.00007 -0.00002 0.00004 0.00009 0.00007 0.00000 0.00013 0.00006 0.00000 0.00006 -0.00006 0.00001 0.00000 -0.00014 -0.00002 -0.00016 -0.00005 0.00010 0.00008 0.00024 2.64486 2.65163 1.92254 2.58036 2.58174 2.74856 2.85662 2.63658 2.72306 2.68599 2.89439 2.09676 2.09107 2.66939 2.05741 2.67863 2.68307 2.66073 2.07186 2.66387 2.07091 2.69729 2.07047 2.07057 2.66939 2.06947 2.07570 2.67140 2.06922 2.07127 1.90671 2.18962 2.18675 2.04475 2.21144 1.85839 2.21332 1.87729 2.33084 2.07504 2.01602 1.89738 1.92141 1.88887 1.89029 1.84174 1.86693 2.27954 2.13671 1.91545 2.11224 2.25550 2.14393 2.09577 2.04328 2.07621 2.10542 2.10155 2.04889 2.12475 2.10955 2.11396 2.09065 2.07857 2.11556 2.08459 2.08304 2.08423 2.09461 2.10428 2.17265 2.01486 2.09566 2.07620 2.11091 2.09607 2.14523 2.02368 2.11426 -0.00268 3.13566 -3.12908 0.00926 0.00217 -3.14076 3.12859 -0.01434 -0.00061 -3.13644 0.00625 -3.14055 -3.13431 0.01221 -0.00093 -3.13759 1.56650 -0.55993 -2.56942 -1.56526 2.59149 0.58200 -0.00072 -3.14084 3.13265 -0.00746 0.00221 -3.13645 3.13973 0.00106 3.13460 -0.00695 -0.00163 3.14001 -0.55072 2.61359 1.58027 -1.53861 -2.71435 0.44996 -3.13812 0.00269 -0.00022 3.14060 -3.11210 0.04169 0.00742 -3.12197 3.11399 -0.03362 -0.00617 3.12940 0.00142 -3.14050 -3.14022 0.00105 -0.00003 3.14138 -3.14086 0.00056 -0.00058 3.14119 3.14133 -0.00008 -0.00240 -3.14147 3.12693 -0.01214 -0.00480 -3.14092 3.13430 -0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.005967 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.805747e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 6 7 20 14 16 4 5 7 6 9 8 17 18 10 19 13 14 11 21 12 22 12 23 24 15 25 26 16 27 28 1.3996 1.4032 1.0174 1.3654 1.3662 1.4545 1.5117 1.3952 1.441 1.4214 1.5316 1.1095 1.1066 1.4126 1.0887 1.4175 1.4198 1.408 1.0964 1.4097 1.0959 1.4274 1.0956 1.0957 1.4126 1.0951 1.0984 1.4136 1.095 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 14 4 4 5 3 3 6 3 3 3 8 8 17 1 1 4 1 1 3 5 5 13 4 4 11 6 6 12 9 9 12 10 10 11 8 8 15 2 2 8 13 13 16 2 2 15 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 20 20 16 5 7 7 6 9 9 8 17 18 17 18 18 4 10 10 3 19 19 13 14 14 11 21 21 12 22 22 12 23 23 11 24 24 15 25 25 8 26 26 16 27 27 15 28 28 109.2466 125.4556 125.2899 117.1586 126.6976 106.4777 126.8227 107.5612 133.5461 118.8922 115.5021 108.7043 110.0913 108.235 108.3085 105.523 106.9676 130.6081 122.4242 109.7466 121.0204 129.233 122.8343 120.0821 117.0715 118.957 120.6308 120.4122 117.3918 121.741 120.8671 121.1213 119.7864 119.0923 121.2133 119.438 119.3486 119.4173 120.0116 120.5674 124.4824 115.4464 120.0704 118.9579 120.9466 120.0954 122.9104 115.9467 121.1423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 7 7 20 20 6 6 20 20 16 16 14 14 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 9 9 3 3 6 6 3 3 17 17 18 18 1 1 4 4 5 5 14 14 5 5 13 13 4 4 21 21 6 6 22 22 9 9 23 23 8 8 25 25 13 13 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 6 6 6 6 7 7 7 7 14 14 16 16 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 4 10 4 10 3 19 3 19 8 26 15 28 6 9 6 9 8 17 18 8 17 18 1 19 1 19 1 10 1 10 11 21 11 21 13 14 13 14 13 14 12 22 12 22 15 25 15 25 2 26 2 26 12 23 12 23 11 24 11 24 10 24 10 24 16 27 16 27 2 28 2 -0.1824 179.66 -179.2079 0.6346 0.1479 -179.942 179.1753 -0.9146 -0.0301 -179.7006 0.3526 -179.9372 -179.5796 0.6974 -0.062 -179.785 89.867 -31.9716 -147.103 -89.5552 148.6062 33.4748 -0.0501 -179.9506 179.4667 -0.4338 0.1497 -179.7086 179.9204 0.0621 179.6001 -0.3908 -0.0982 179.9109 -31.6945 149.6104 90.3953 -88.2998 -155.6625 25.6424 -179.831 0.1284 -0.0095 179.9499 -178.3071 2.3905 0.4248 -178.8776 178.4131 -1.9307 -0.3556 179.3006 0.0857 -179.936 -179.9234 0.0549 -0.0056 179.988 -179.9654 0.0283 -0.0332 179.9731 179.9883 -0.0053 -0.1373 -179.9851 179.1612 -0.6867 -0.2718 -179.9675 179.5774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:11,12,15,13,9,10,16,5,14,7,8,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s6;s9;s10s11;s8;s2s8;s13;s2s15;s5;s5;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.024413 0.000000 2.219653 4.551525 0.000000 2.230908 5.532328 1.422908 0.000000 3.651345 3.768575 1.477051 2.590426 0.000000 1.376691 6.348546 2.267467 1.396538 3.703518 0.000000 1.369086 4.952982 1.375881 2.260402 2.539210 2.251669 0.000000 4.489670 2.388643 2.520879 3.457077 1.521454 4.540259 3.410513 0.000000 3.557512 6.127381 2.608440 1.409040 3.289232 2.414459 3.655168 3.971762 0.000000 2.518260 7.541333 3.611669 2.453055 4.988289 1.399297 3.621555 5.759523 2.830311 0.000000 4.121473 7.342992 3.812460 2.422494 4.667632 2.763942 4.612618 5.303144 1.399559 2.429786 0.000000 3.722866 7.962729 4.193851 2.800252 5.356270 2.391931 4.597129 6.055246 2.428212 1.397763 1.393411 0.000000 5.273225 2.795239 3.339186 3.808121 2.505333 5.001822 4.420707 1.373181 3.857852 6.012837 5.076955 6.019146 0.000000 4.945436 1.351857 3.336171 4.462667 2.502178 5.311415 3.769184 1.368371 5.187672 6.589949 6.476331 7.074295 2.378276 0.000000 6.313623 2.417474 4.564118 5.022648 3.776734 6.101222 5.484159 2.375395 5.043242 7.048558 6.135081 7.039752 1.390513 2.728542 0.000000 6.593500 1.351986 5.009641 5.723381 4.215907 6.653865 5.655553 2.694858 6.024357 7.708627 7.156505 7.910636 2.378462 2.297590 1.385514 0.000000 4.297203 4.484434 2.123631 2.776429 1.098418 4.064270 3.363613 2.145821 3.040428 5.200189 4.420409 5.318299 2.644819 3.329498 4.003368 4.703062 0.000000 3.998230 3.965326 2.118477 3.411778 1.099065 4.337227 2.720678 2.143474 4.243377 5.683099 5.595270 6.190104 3.334070 2.636604 4.475488 4.671041 1.735496 0.000000 2.131635 4.860917 2.244582 3.326782 2.982064 3.266290 1.081183 3.711789 4.705815 4.587944 5.693595 5.643616 4.905950 3.703440 5.853508 5.782592 3.924360 2.798402 0.000000 1.010772 6.690222 3.192739 3.205980 4.579933 2.123197 2.116996 5.367741 4.474841 2.868244 4.863869 4.222513 6.194718 5.666776 7.163390 7.336373 5.270354 4.812502 2.498312 0.000000 4.409635 5.885750 2.963412 2.178734 3.133715 3.408996 4.226179 3.677419 1.085828 3.915951 2.154433 3.406525 3.332523 5.006153 4.532130 5.647271 2.603025 4.117975 5.198164 5.378624 0.000000 2.857515 8.277707 4.436221 3.436406 5.875130 2.172537 4.155094 6.639536 3.915202 1.084891 3.415450 2.166052 6.967913 7.348403 7.951119 8.516500 6.173191 6.482102 4.987057 2.819298 5.000829 0.000000 5.206641 7.971347 4.737591 3.407516 5.403439 3.850712 5.644138 5.943535 2.153798 3.409234 1.086788 2.150187 5.506885 7.183318 6.485852 7.630013 4.996685 6.361037 6.721749 5.946898 2.472317 4.307028 0.000000 4.645419 8.964022 5.278538 3.887283 6.437018 3.381672 5.622773 7.103946 3.408002 2.151148 2.148888 1.087067 6.989160 8.121816 7.948619 8.851485 6.361263 7.272924 6.647827 5.005342 4.294965 2.489935 2.468117 0.000000 5.370398 3.879972 3.423939 3.541229 2.731659 4.837480 4.681507 2.153225 3.218597 5.695545 4.374236 5.476434 1.084777 3.372621 2.144710 3.365705 2.481627 3.687569 5.343750 6.343823 2.494368 6.719242 4.658569 6.398136 0.000000 4.778215 2.058337 3.425165 4.727869 2.735754 5.403694 3.510969 2.153134 5.666832 6.752631 6.953610 7.413479 3.375932 1.084691 3.812281 3.258850 3.688672 2.479179 3.148283 5.382731 5.608730 7.416665 7.754959 8.476869 4.292660 0.000000 7.094314 3.390686 5.385601 5.631510 4.661229 6.723037 6.378342 3.368135 5.409564 7.524269 6.356104 7.338284 2.158994 3.812172 1.083944 2.155262 4.724312 5.431264 6.832998 7.955487 4.811361 8.446498 6.540637 8.161084 2.484508 4.895462 0.000000 7.541892 2.062423 6.060474 6.732580 5.299742 7.612338 6.645335 3.779215 6.991369 8.615060 8.057232 8.795931 3.374539 3.261562 2.153185 1.085092 5.774015 5.723495 6.725725 8.237159 6.606981 9.390089 8.481824 9.695192 4.280412 4.113860 2.500520 0.000000 1.1475060 0.3216235 0.2781551 -9.92314 -9.91310 -9.91167 -9.90817 -9.90190 -9.90157 -9.89805 -9.89580 -9.89529 -9.89452 -9.89242 -0.91578 -0.87073 -0.77273 -0.75750 -0.72821 -0.70417 -0.67545 -0.66194 -0.63361 -0.57522 -0.57374 -0.55806 -0.53741 -0.51126 -0.49271 -0.46839 -0.44773 -0.43628 -0.42680 -0.41107 -0.39953 -0.39211 -0.38613 -0.37565 -0.37087 -0.36757 -0.35611 -0.34591 -0.33035 -0.31626 -0.30834 -0.30041 -0.29686 -0.25652 -0.24508 -0.23437 -0.20621 -0.19603 -0.17729 -0.05481 -0.04574 -0.03506 -0.00368 0.02797 0.05081 0.08352 0.09341 0.10301 0.10950 0.11740 0.12775 0.13460 0.13861 0.14001 0.14993 0.15184 0.15618 0.16468 0.17811 0.18275 0.19415 0.20155 0.20719 0.22375 0.23186 0.23381 0.24574 0.25015 0.26801 0.27346 0.27955 0.28740 0.29304 0.29843 0.30912 0.31474 0.32626 0.33899 0.34117 0.35053 0.35448 0.36121 0.36510 0.37063 0.37605 0.38106 0.39010 0.39325 0.39738 0.40580 0.40982 0.41316 0.42277 0.42757 0.43587 0.44223 0.45278 0.47517 0.47997 0.49341 0.51063 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.15907 0.83115 0.82888 0.69822 1.03076 1.00709 1.11407 0.17991 0.16538 0.36293 1.15977 0.83032 0.89356 0.72524 0.99914 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0.20273 1.17435 0.81409 0.75745 0.48612 0.87558 0.95123 0.81362 0.03046 0.14819 0.14934 1.17438 0.81417 0.76805 0.48231 0.90517 0.87627 0.82780 0.18808 0.11637 0.20581 0.51572 0.26144 0.51539 0.26541 0.51788 0.21239 0.49807 0.19622 0.52203 0.25687 0.52009 0.24894 0.52038 0.25290 0.52006 0.25218 0.52079 0.23682 0.52315 0.22901 0.51887 0.24474 0.52224 0.23248 -2.5638 0.4450 0.2473 2.6139 -99.4712 -77.1620 -94.2383 -11.2995 8.0290 -2.5257 -9.1807 13.1285 -3.9478 -11.2995 8.0290 -2.5257 -80.9419 20.2127 0.0801 -15.1176 -27.0356 -23.1816 -1.7111 3.0959 -5.8623 24.1342 -4162.3894 -873.4134 -383.8184 -177.3034 96.1446 -46.6146 -31.5979 -0.3972 -1.6981 -757.4138 -743.5795 -231.9205 34.2587 23.8514 -27.2030 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 0 196.16319999999996 AuxInfo=1/0/N:11,12,15,13,9,10,16,5,14,7,8,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s6;s9;s10s11;s8;s2s8;s13;s2s15;s5;s5;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.861696 0.000000 2.288772 4.992971 0.000000 2.283059 5.974647 1.454485 0.000000 3.755988 3.843220 1.511739 2.651199 0.000000 1.399592 7.041492 2.335951 1.440969 3.806034 0.000000 1.403189 5.680286 1.395220 2.283282 2.600051 2.285287 0.000000 4.611899 2.464849 2.573882 3.536552 1.531593 4.662054 3.489790 0.000000 3.620041 6.359937 2.642806 1.421377 3.342109 2.464933 3.689725 4.044272 0.000000 2.554978 8.245367 3.688703 2.500920 5.097166 1.412589 3.671983 5.890074 2.885603 0.000000 4.176745 7.650502 3.855959 2.437339 4.730275 2.799443 4.650539 5.386752 1.407994 2.471822 0.000000 3.766782 8.493922 4.259190 2.833976 5.449654 2.411386 4.643249 6.171165 2.469261 1.409653 1.427360 0.000000 4.708265 2.841267 3.037010 3.553215 2.590236 4.564472 3.896027 1.417482 3.875989 5.604007 5.030365 5.779500 0.000000 5.822497 1.365428 3.826128 4.915860 2.557673 6.020068 4.573152 1.419830 5.399173 7.286035 6.758884 7.584066 2.420131 0.000000 5.955359 2.442048 4.425560 4.920212 3.871638 5.853008 5.161590 2.443682 5.131723 6.810170 6.177181 6.932990 1.412583 2.757686 0.000000 6.894209 1.366204 5.204116 5.948834 4.322743 6.946383 5.899634 2.793246 6.221744 8.017666 7.377448 8.189667 2.434635 2.331073 1.413647 0.000000 4.386570 4.284290 2.142949 2.806219 1.109541 4.141750 3.415563 2.154153 3.054952 5.278931 4.443598 5.376854 3.091104 3.041979 4.328530 4.771627 0.000000 4.114450 4.000364 2.158495 3.478304 1.106553 4.447203 2.798830 2.152909 4.299625 5.800229 5.662127 6.289192 3.436996 2.645480 4.576466 4.759302 1.764286 0.000000 2.174591 5.642161 2.247990 3.352726 3.012292 3.311477 1.088731 3.760486 4.740829 4.654370 5.738139 5.702767 4.332001 4.571605 5.462202 5.998514 3.960028 2.847536 0.000000 1.017364 7.639088 3.264627 3.267989 4.686457 2.155415 2.157176 5.495487 4.549748 2.919373 4.936000 4.282201 5.562871 6.640560 6.734143 7.657745 5.364217 4.930430 2.554105 0.000000 4.476299 5.871346 2.984105 2.193252 3.161157 3.467590 4.256819 3.720692 1.096381 3.981924 2.178850 3.462920 3.637332 4.953651 4.811919 5.784227 2.592923 4.147982 5.222075 5.456082 0.000000 2.903015 9.103368 4.529878 3.498903 6.000949 2.196615 4.224036 6.787200 3.981462 1.095874 3.467610 2.184761 6.482719 8.160840 7.641607 8.855078 6.269073 6.619375 5.077187 2.880878 5.077759 0.000000 5.271399 8.164228 4.790075 3.433373 5.471564 3.894837 5.692618 6.031426 2.171535 3.452236 1.095642 2.181411 5.614976 7.345927 6.647975 7.837664 5.024477 6.431929 6.775160 6.027015 2.507286 4.357434 0.000000 4.698850 9.510757 5.353305 3.929464 6.537248 3.409863 5.680859 7.226588 3.451794 2.169315 2.184258 1.095702 6.758934 8.639919 7.843289 9.139515 6.424058 7.379849 6.721201 5.076270 4.354424 2.510443 2.497109 0.000000 4.101839 3.936297 2.734746 2.838972 2.816489 3.748258 3.586370 2.182060 3.096701 4.648425 4.107507 4.776110 1.095117 3.422626 2.183592 3.434367 3.244868 3.810449 4.239679 4.961262 3.071336 5.528194 4.732066 5.724970 0.000000 6.159370 2.087997 4.149976 5.366222 2.763684 6.460999 4.816202 2.187534 5.912408 7.782688 7.311769 8.131943 3.425776 1.098413 3.855447 3.305931 3.158881 2.425265 4.674408 6.948760 5.452109 8.644582 7.916058 9.208715 4.347812 0.000000 6.382380 3.421000 5.106702 5.370664 4.772391 6.177525 5.784976 3.444490 5.464495 6.964438 6.317475 7.008954 2.187506 3.852070 1.094984 2.179397 5.192621 5.557944 6.155119 7.108206 5.214918 7.744652 6.714114 7.822384 2.532618 4.949336 0.000000 7.891755 2.092426 6.281022 6.986331 5.417261 7.947519 6.930419 3.888761 7.208725 8.972333 8.305679 9.115582 3.438860 3.307288 2.191437 1.096065 5.841691 5.821485 6.988527 8.617984 6.752117 9.785783 8.710882 10.027165 4.357971 4.173943 2.529581 0.000000 1.2002272 0.2922058 0.2653658 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= 178 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6648 LenP2D= 22547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.47D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -649.074073052497 -649.139380746297 -0.065307693801 -649.244422787928 -0.105042041631 -648.849187487682 0.395235300246 -649.255758394854 -0.406570907172 -649.301033790900 -0.045275396046 -649.301524115556 -0.000490324656 -649.301569027327 -0.000044911771 -649.301573982259 -0.000004954931 -649.301497682113 0.000076300146 -649.301497770028 -0.000000087915 -649.301497943371 -0.000000173343 -649.301498034553 -0.000000091182 -649.301498046161 -0.000000011608 -649.301498047019 -0.000000000857 -649.301498047107 -0.000000000089 -649.301498047119 -0.000000000011 -649.301498047 17 6.471825299280e+02 -3.470337519378e+03 1.193349430783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00869050e+00 1.75074549e-01 9.72798208e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.021480217 0.018676023 -0.018582710 0.009485898 0.008099986 -0.006155772 0.015103795 0.000743148 0.009914633 0.009118731 -0.019986878 0.010266756 0.014039205 -0.000073641 0.013614000 -0.022169055 0.005084073 -0.014478548 0.009257538 0.009840778 0.002295369 -0.041933152 0.011474210 0.030732985 0.001963078 -0.005910415 0.003337887 -0.005375071 0.002568647 -0.003575940 0.014097312 -0.011531904 0.011927291 -0.016806901 0.006788779 -0.011684515 0.000377850 -0.028131848 -0.002057787 0.022594085 0.020042006 -0.014251940 -0.002094576 -0.016123968 -0.000324288 0.018663429 0.003609728 -0.012864919 -0.001854724 -0.005383688 0.002826185 0.002101373 0.005356981 0.000983511 0.004576725 0.002814758 0.001885595 -0.003301682 0.004050546 -0.003184569 0.005072927 -0.003209333 0.003972088 -0.005366657 0.003501935 -0.004086193 -0.001071421 -0.005761219 0.001317800 -0.005099087 -0.002265607 -0.002133735 -0.005837893 -0.002813345 0.003802399 -0.002794437 0.007910981 0.003038003 0.002405411 -0.006597231 -0.002122723 0.006327518 -0.002773502 -0.004410863 0.041933152 0.011295925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.317588008236 -649.317612644813 -0.000024636576 -649.317612452703 0.000000192109 -649.317612768379 -0.000000315675 -649.317612796375 -0.000000027996 -649.317612801180 -0.000000004805 -649.317612801281 -0.000000000101 -649.317612801315 -0.000000000034 -649.317612801345 -0.000000000030 -649.317612801 9 6.460083961546e+02 -3.434134391571e+03 1.175950059560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 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 -14.048037 -13.993577 -9.941501 -9.936274 -9.929661 -9.928919 -9.922801 -9.915110 -9.913543 -9.912605 -9.909503 -9.906560 -9.906315 -9.904165 -9.903827 -9.899886 -0.901435 -0.857701 -0.765904 -0.748664 -0.718415 -0.696952 -0.670761 -0.659125 -0.631362 -0.569594 -0.565871 -0.553582 -0.537634 -0.505912 -0.489839 -0.462058 -0.441141 -0.434787 -0.425581 -0.408954 -0.395555 -0.387420 -0.383547 -0.376075 -0.366922 -0.363102 -0.350547 -0.341482 -0.333526 -0.316756 -0.313304 -0.297751 -0.297442 -0.251420 -0.247372 -0.228441 -0.204381 -0.196800 -0.182333 -0.056508 -0.048145 -0.043727 -0.014071 0.017568 0.045850 0.079859 0.094828 0.102557 0.103686 0.111806 0.118809 0.123162 0.133184 0.140838 0.143800 0.145847 0.151604 0.153165 0.165012 0.181618 0.187843 0.189680 0.201039 0.215929 0.222075 0.223984 0.233357 0.243391 0.257064 0.265783 0.274901 0.282200 0.288598 0.293704 0.297572 0.310674 0.327821 0.331708 0.334006 0.347168 0.350214 0.352084 0.356338 0.362140 0.365854 0.372842 0.378396 0.386982 0.396433 0.398779 0.408232 0.410232 0.412411 0.419802 0.424565 0.429168 0.448600 0.459701 0.463117 0.476093 0.478701 0.502161 0.518627 0.521187 0.529367 0.551853 0.572431 0.576401 0.590420 0.609845 0.613111 0.621405 0.625614 0.637712 0.650281 0.665311 0.685304 0.704850 0.709141 0.720352 0.749904 0.796751 0.818779 0.830481 0.857424 0.878112 0.907274 0.914824 0.926690 0.932059 0.960751 0.978074 0.989098 0.997694 1.016367 1.030364 1.081692 1.093072 1.124897 1.140149 1.145446 1.193748 1.205410 1.231631 1.271074 1.292511 1.307768 1.378956 1.414392 1.455134 1.469485 1.493137 22.287816 22.376544 22.508550 22.517447 22.569832 22.579114 22.588833 22.639611 22.650415 22.675425 22.683824 22.731567 22.744154 22.789402 31.491382 31.520338 22.045346 22.046743 15.954185 15.955598 15.955888 15.954675 15.955275 15.954521 15.956243 15.955090 15.955360 15.953744 15.953566 15.955040 15.956688 15.956324 1.822053 1.826992 1.558810 1.567634 1.682669 1.624278 1.675430 1.656642 1.579157 1.473534 1.529010 1.609090 1.561556 1.441130 1.347150 1.049942 1.448629 1.429966 1.210305 1.314506 1.280991 1.318954 1.163160 1.238378 1.288682 1.343406 1.308549 1.330778 1.268453 1.427840 1.421788 1.197992 1.359932 1.276011 1.185999 1.203027 1.274761 1.817255 1.425473 1.574478 1.440175 1.445692 1.576396 1.569896 1.241294 1.644414 1.249693 1.217726 1.298761 1.306644 1.502857 1.327475 1.279522 1.314475 1.203446 1.156404 1.199163 1.247330 1.365400 1.308257 1.325761 1.249303 1.280245 1.211199 1.341398 1.219917 1.366137 1.238556 1.249356 1.272976 1.434370 1.445285 1.311011 1.424659 1.544706 1.638117 1.664492 1.467240 1.537287 2.076930 1.835269 1.643918 2.021211 1.877861 1.738914 1.814334 1.520566 1.694986 1.674132 1.983228 1.979008 1.775448 2.253480 2.119952 1.931835 2.013368 2.247605 1.980439 2.084091 1.969659 2.170360 1.819123 2.052520 1.805457 2.108785 2.368129 2.204950 1.882264 2.062048 2.436459 2.335172 2.876867 2.524234 2.349070 2.730314 2.137917 2.574686 2.807475 2.117378 2.191821 2.144511 2.604587 2.776297 2.780365 2.560161 2.470430 2.949464 2.884735 2.608665 2.951522 2.996178 2.930985 2.974634 2.905258 3.044868 2.929388 2.660848 2.771061 2.697411 2.725363 2.697988 2.552463 2.815777 2.867223 2.821521 2.842124 2.756909 3.019153 2.891644 3.448299 3.273504 3.427338 57.410823 57.406060 57.407124 57.407777 57.410160 57.403521 57.400970 57.407989 57.400912 57.389179 57.397519 57.383647 57.391787 57.380427 80.072570 80.069722 6.460083961546D+02 PT4017.400S 2017-04-26T10:53:23.000+02:00 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.377450 0.013436 0.421978 0.127356 -0.732928 0.226093 -0.434011 0.511612 -0.409076 -0.367329 -0.267206 -0.217059 -0.324745 -0.507741 -0.200434 -0.358415 0.222843 0.219194 0.269732 0.305705 0.221098 0.230975 0.226721 0.227759 0.242394 0.247835 0.236382 0.245280 0.00000 -9.92892 -9.92280 -9.91511 -9.91354 -9.91261 -9.90950 -9.90656 -9.90631 -9.90416 -9.90383 -9.89989 -0.90144 -0.85770 -0.76590 -0.74866 -0.71841 -0.69695 -0.67076 -0.65912 -0.63136 -0.56959 -0.56587 -0.55358 -0.53763 -0.50591 -0.48984 -0.46206 -0.44114 -0.43479 -0.42558 -0.40895 -0.39555 -0.38742 -0.38355 -0.37607 -0.36692 -0.36310 -0.35055 -0.34148 -0.33353 -0.31676 -0.31330 -0.29775 -0.29744 -0.25142 -0.24737 -0.22844 -0.20438 -0.19680 -0.18233 -0.05651 -0.04815 -0.04373 -0.01407 0.01757 0.04585 0.07986 0.09483 0.10256 0.10369 0.11181 0.11881 0.12316 0.13318 0.14084 0.14380 0.14585 0.15160 0.15316 0.16501 0.18162 0.18784 0.18968 0.20104 0.21593 0.22207 0.22398 0.23336 0.24339 0.25706 0.26578 0.27490 0.28220 0.28860 0.29370 0.29757 0.31067 0.32782 0.33171 0.33401 0.34717 0.35021 0.35208 0.35634 0.36214 0.36585 0.37284 0.37840 0.38698 0.39643 0.39878 0.40823 0.41023 0.41241 0.41980 0.42456 0.42917 0.44860 0.45970 0.46312 0.47609 0.47870 0.50216 0.51863 0.52119 0.52937 0.55185 0.57243 0.57640 0.59042 0.60984 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.15912 0.83117 0.82598 0.72414 1.01962 1.01205 1.09097 0.20318 0.20188 0.33723 1.15981 0.83031 0.89382 0.74113 1.12641 0.89478 0.88860 0.22109 0.12301 0.12371 1.17428 0.81400 0.74253 0.38741 0.88192 0.87664 0.85781 -0.11221 -0.05777 0.05286 1.17431 0.81386 0.74864 0.47785 0.87433 0.90428 0.84650 -0.04805 0.01122 0.08449 1.17419 0.81415 0.71588 0.74604 0.86993 0.92827 0.90295 0.10183 0.23744 0.18343 1.17433 0.81396 0.75948 0.31435 0.92559 0.81107 0.85637 -0.02847 0.02630 0.11949 1.17435 0.81415 0.75169 0.53080 0.80702 0.94531 0.84337 0.15452 0.21247 0.18904 1.17444 0.81397 0.75899 0.39026 0.90674 0.83166 0.83226 -0.13788 -0.00737 -0.00469 1.17436 0.81403 0.74906 0.55728 0.89568 0.88571 0.83497 0.16093 0.11221 0.22694 1.17433 0.81416 0.74619 0.53095 0.88500 0.89436 0.85109 0.13467 0.09785 0.21786 1.17440 0.81416 0.75195 0.52437 0.87446 0.90375 0.82914 0.03311 0.18206 0.16834 1.17441 0.81418 0.75371 0.52874 0.89413 0.88368 0.82347 0.14409 0.05902 0.14290 1.17441 0.81401 0.75699 0.54774 0.94911 0.82737 0.82958 0.13245 0.14557 0.14057 1.17441 0.81408 0.76046 0.54920 0.88358 0.85604 0.84777 0.16535 0.22435 0.21977 1.17440 0.81413 0.75668 0.50863 0.91495 0.84874 0.84740 -0.08516 0.20396 0.20340 1.17443 0.81421 0.76759 0.50076 0.95223 0.81391 0.81407 0.17187 0.16498 0.16970 0.50885 0.25471 0.51114 0.26623 0.51441 0.21479 0.49379 0.19996 0.51562 0.24953 0.51477 0.25737 0.51610 0.26185 0.51596 0.26145 0.51351 0.22465 0.51729 0.24021 0.51399 0.25792 0.51664 0.24330 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.405334 -0.002671 0.382527 0.112559 -0.674113 0.227540 -0.422712 0.441639 -0.411176 -0.346462 -0.255758 -0.218324 -0.317799 -0.494996 -0.187138 -0.343762 0.236447 0.222636 0.270797 0.306247 0.234857 0.227863 0.222046 0.222587 0.261845 0.242505 0.228094 0.240058 0.00000 -1.34584266e+00 4.53128991e-01 -6.89416832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4208 1.1517 -1.7523 4.0123 -105.0769 -81.8811 -89.4914 -5.9563 2.9008 -2.8676 -12.9271 10.2687 2.6584 -5.9563 2.9008 -2.8676 -130.4956 29.3426 -14.2696 -14.7167 -15.2488 -59.6930 -1.9308 9.4811 -14.9446 28.8594 -4754.1974 -828.6750 -454.2409 -143.1121 -123.4803 -39.1140 -42.3577 -68.5228 -6.2063 -791.7095 -784.2998 -196.1852 6.1918 -17.5945 -38.8665 0 -649.3176128 5.206E-9 1.892E-5 -9.6110044,7.6345298,1.9764746,-4.428396,2.156687,-2.1320169 C01 [X(C14H12N2)] -1.3458427 0.453129 -0.6894168 @ -0.000046943 0.000051244 0.000086025 0.000019669 0.000008539 -0.000006081 0.000002251 -0.000036964 0.000025142 0.000016511 0.000002627 0.000000035 -0.000028106 0.000040593 -0.000033961 0.000007041 -0.000031192 -0.000054825 0.000022946 -0.000006213 -0.000042822 -0.000012745 0.000006695 0.000011361 -0.000006626 0.000011741 0.000002902 -0.000000551 -0.000001146 0.000015178 0.000001555 -0.000002585 0.000001489 0.000002722 -0.000006087 0.000001791 0.000018329 -0.000005270 0.000008223 -0.000001756 -0.000007657 -0.000005167 -0.000004840 0.000001189 0.000001203 -0.000008758 0.000004903 0.000010875 0.000008070 -0.000010228 0.000008652 -0.000002590 0.000000920 -0.000006061 0.000000986 0.000004516 0.000004878 0.000021375 -0.000024334 -0.000040911 0.000000825 0.000002153 -0.000000736 0.000001441 -0.000002720 -0.000004580 -0.000002053 -0.000000960 0.000006675 -0.000001066 -0.000003250 0.000005244 -0.000006684 0.000005343 -0.000001129 -0.000003465 0.000009067 -0.000000716 0.000001777 -0.000003003 0.000002614 0.000000685 -0.000007920 0.000004705 196.16319999999996 AuxInfo=1/0/N:11,12,15,13,9,10,16,5,14,7,8,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s6;s9;s10s11;s8;s2s8;s13;s2s15;s5;s5;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000021345 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:11,12,15,13,9,10,16,5,14,7,8,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s6;s9;s10s11;s8;s2s8;s13;s2s15;s5;s5;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20607.inp" -scrdir="/scratch/" chk=000021345-Freq.chk nprocshared=4 mem=3GB #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 000021345 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000094 0.000026 0.020251 0.007534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.001805e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.8583501145 184 432 184 55 55 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 28 28 28 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 0 196.16319999999996 AuxInfo=1/0/N:11,12,15,13,9,10,16,5,14,7,8,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s6;s9;s10s11;s8;s2s8;s13;s2s15;s5;s5;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.861696 0.000000 2.288772 4.992971 0.000000 2.283059 5.974646 1.454485 0.000000 3.755988 3.843220 1.511739 2.651199 0.000000 1.399592 7.041492 2.335951 1.440969 3.806034 0.000000 1.403189 5.680286 1.395221 2.283282 2.600052 2.285287 0.000000 4.611899 2.464849 2.573882 3.536552 1.531593 4.662054 3.489790 0.000000 3.620040 6.359937 2.642806 1.421377 3.342109 2.464932 3.689725 4.044273 0.000000 2.554978 8.245366 3.688702 2.500920 5.097166 1.412589 3.671983 5.890074 2.885603 0.000000 4.176745 7.650501 3.855959 2.437339 4.730274 2.799442 4.650539 5.386752 1.407994 2.471821 0.000000 3.766782 8.493922 4.259190 2.833977 5.449654 2.411386 4.643249 6.171165 2.469261 1.409653 1.427359 0.000000 4.708265 2.841267 3.037010 3.553215 2.590236 4.564472 3.896028 1.417482 3.875990 5.604007 5.030365 5.779500 0.000000 5.822497 1.365427 3.826128 4.915859 2.557673 6.020068 4.573152 1.419830 5.399173 7.286035 6.758884 7.584066 2.420130 0.000000 5.955359 2.442048 4.425560 4.920212 3.871638 5.853008 5.161590 2.443682 5.131723 6.810170 6.177182 6.932990 1.412583 2.757686 0.000000 6.894209 1.366204 5.204117 5.948834 4.322743 6.946382 5.899634 2.793246 6.221744 8.017666 7.377448 8.189667 2.434634 2.331073 1.413647 0.000000 4.386570 4.284289 2.142949 2.806219 1.109541 4.141750 3.415564 2.154153 3.054953 5.278931 4.443599 5.376854 3.091105 3.041979 4.328531 4.771627 0.000000 4.114449 4.000364 2.158495 3.478304 1.106553 4.447202 2.798830 2.152909 4.299625 5.800228 5.662126 6.289191 3.436996 2.645480 4.576466 4.759302 1.764285 0.000000 2.174591 5.642161 2.247990 3.352725 3.012291 3.311477 1.088730 3.760486 4.740829 4.654369 5.738138 5.702767 4.332001 4.571605 5.462201 5.998514 3.960027 2.847536 0.000000 1.017365 7.639088 3.264627 3.267989 4.686457 2.155415 2.157176 5.495487 4.549748 2.919372 4.935999 4.282201 5.562871 6.640561 6.734143 7.657745 5.364218 4.930430 2.554105 0.000000 4.476299 5.871345 2.984104 2.193252 3.161156 3.467590 4.256819 3.720691 1.096381 3.981923 2.178851 3.462920 3.637332 4.953650 4.811919 5.784227 2.592924 4.147982 5.222074 5.456081 0.000000 2.903014 9.103367 4.529877 3.498903 6.000949 2.196615 4.224036 6.787200 3.981462 1.095874 3.467609 2.184760 6.482719 8.160840 7.641606 8.855078 6.269073 6.619374 5.077187 2.880877 5.077759 0.000000 5.271399 8.164228 4.790075 3.433373 5.471564 3.894837 5.692619 6.031426 2.171535 3.452236 1.095642 2.181410 5.614977 7.345928 6.647975 7.837664 5.024478 6.431929 6.775160 6.027015 2.507287 4.357433 0.000000 4.698850 9.510756 5.353305 3.929465 6.537247 3.409863 5.680859 7.226587 3.451794 2.169315 2.184258 1.095701 6.758934 8.639919 7.843289 9.139514 6.424058 7.379849 6.721200 5.076269 4.354424 2.510443 2.497109 0.000000 4.101838 3.936297 2.734746 2.838971 2.816488 3.748258 3.586370 2.182060 3.096701 4.648424 4.107507 4.776110 1.095118 3.422626 2.183593 3.434367 3.244868 3.810449 4.239679 4.961261 3.071335 5.528193 4.732066 5.724969 0.000000 6.159370 2.087997 4.149976 5.366222 2.763684 6.460999 4.816202 2.187534 5.912408 7.782688 7.311769 8.131942 3.425775 1.098412 3.855446 3.305930 3.158880 2.425266 4.674408 6.948760 5.452108 8.644581 7.916058 9.208714 4.347812 0.000000 6.382379 3.421000 5.106702 5.370663 4.772391 6.177524 5.784976 3.444490 5.464495 6.964437 6.317475 7.008953 2.187506 3.852070 1.094984 2.179397 5.192621 5.557944 6.155118 7.108206 5.214918 7.744651 6.714114 7.822384 2.532618 4.949335 0.000000 7.891755 2.092426 6.281023 6.986331 5.417262 7.947519 6.930419 3.888762 7.208726 8.972333 8.305679 9.115583 3.438860 3.307288 2.191437 1.096065 5.841692 5.821486 6.988527 8.617985 6.752117 9.785783 8.710883 10.027165 4.357972 4.173943 2.529581 0.000000 C14H12N2 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 0 196.16319999999996 AuxInfo=1/0/N:11,12,15,13,9,10,16,5,14,7,8,3,4,6,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28NN2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s3;s5;s4;s6;s9;s10s11;s8;s2s8;s13;s2s15;s5;s5;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2002272 0.2922058 0.2653658 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= 7260 NPrTT= 37500 LenC2= 6648 LenP2D= 22547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.47D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -649.118646166214 -649.173303566908 -0.054657400694 -649.260318886111 -0.087015319203 -648.968278627848 0.292040258263 -649.287917909636 -0.319639281788 -649.316828140584 -0.028910230948 -649.317406673998 -0.000578533414 -649.317442127520 -0.000035453522 -649.317447683684 -0.000005556164 -649.317594237146 -0.000146553462 -649.317594118767 0.000000118379 -649.317594485183 -0.000000366416 -649.317594558933 -0.000000073750 -649.317594566740 -0.000000007808 -649.317594567703 -0.000000000962 -649.317594567742 -0.000000000040 -649.317594567747 -0.000000000005 -649.317594568 17 6.460085507308e+02 -3.434134758687e+03 1.175950263274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.16D-15 1.15D-09 XBig12= 3.78D+02 9.99D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.16D-15 1.15D-09 XBig12= 9.25D+01 2.22D+00. 84 vectors produced by pass 2 Test12= 8.16D-15 1.15D-09 XBig12= 6.68D-01 8.00D-02. 84 vectors produced by pass 3 Test12= 8.16D-15 1.15D-09 XBig12= 3.44D-04 1.67D-03. 63 vectors produced by pass 4 Test12= 8.16D-15 1.15D-09 XBig12= 1.08D-07 3.57D-05. 9 vectors produced by pass 5 Test12= 8.16D-15 1.15D-09 XBig12= 8.91D-12 4.70D-07. 3 vectors produced by pass 6 Test12= 8.16D-15 1.15D-09 XBig12= 1.29D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.834 17.744 153.673 11.384 -0.178 111.492 361.050 48.756 330.763 39.348 -9.016 221.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1463.500S 2017-04-26T10:59:51.000+02:00 -14.04804 -13.99357 -9.94150 -9.93627 -9.92966 -9.92891 -9.92279 -9.91510 -9.91354 -9.91260 -9.90950 -9.90656 -9.90631 -9.90416 -9.90382 -9.89988 -0.90144 -0.85770 -0.76590 -0.74866 -0.71841 -0.69695 -0.67076 -0.65912 -0.63136 -0.56959 -0.56587 -0.55358 -0.53763 -0.50591 -0.48984 -0.46205 -0.44114 -0.43478 -0.42558 -0.40895 -0.39555 -0.38742 -0.38355 -0.37607 -0.36692 -0.36310 -0.35054 -0.34148 -0.33352 -0.31675 -0.31330 -0.29775 -0.29744 -0.25142 -0.24737 -0.22844 -0.20438 -0.19680 -0.18233 -0.05651 -0.04815 -0.04373 -0.01407 0.01757 0.04585 0.07986 0.09483 0.10256 0.10369 0.11181 0.11881 0.12316 0.13318 0.14084 0.14380 0.14585 0.15161 0.15317 0.16501 0.18162 0.18785 0.18968 0.20103 0.21593 0.22207 0.22399 0.23336 0.24339 0.25706 0.26579 0.27491 0.28221 0.28863 0.29371 0.29759 0.31070 0.32783 0.33171 0.33399 0.34717 0.35023 0.35208 0.35634 0.36214 0.36586 0.37285 0.37843 0.38699 0.39643 0.39881 0.40825 0.41024 0.41244 0.41979 0.42459 0.42918 0.44860 0.45970 0.46313 0.47612 0.47870 0.50216 0.51863 0.52119 0.52939 0.55186 0.57243 0.57642 0.59041 0.60984 0.61312 0.62140 0.62562 0.63771 0.65027 0.66533 0.68529 0.70484 0.70915 0.72034 0.74991 0.79674 0.81878 0.83049 0.85743 0.87811 0.90727 0.91483 0.92670 0.93206 0.96075 0.97807 0.98911 0.99769 1.01636 1.03036 1.08169 1.09307 1.12491 1.14013 1.14543 1.19374 1.20538 1.23163 1.27108 1.29252 1.30777 1.37896 1.41441 1.45515 1.46949 1.49316 22.28782 22.37655 22.50855 22.51745 22.56983 22.57912 22.58884 22.63961 22.65042 22.67543 22.68383 22.73157 22.74416 22.78940 31.49138 31.52034 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.405361 -0.002686 0.382570 0.112484 -0.674198 0.227574 -0.422730 0.441704 -0.411170 -0.346422 -0.255724 -0.218362 -0.317786 -0.495026 -0.187161 -0.343736 0.236462 0.222659 0.270826 0.306250 0.234855 0.227850 0.222039 0.222609 0.261818 0.242515 0.228094 0.240055 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 N N C C C C C C C C C C C C C C -0.099111 -0.002686 0.382570 0.112484 -0.215077 0.227574 -0.151904 0.441704 -0.176315 -0.118572 -0.033685 0.004247 -0.055968 -0.252512 0.040932 -0.103681 0.00000 -1.37058150e+00 4.89961372e-01 -6.11301651e-01 2.04833764e+02 1.77436464e+01 1.53673216e+02 1.13840872e+01 -1.78284587e-01 1.11491673e+02 -8.2532 -4.1070 -0.0010 -0.0006 -0.0002 8.4841 19.6063 24.8890 57.7658 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 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 16.7675 24.1701 57.7588 152.4919 176.8321 211.8897 217.0938 287.6110 339.3038 394.5813 423.8314 443.9166 456.0604 513.3888 537.7508 564.0666 575.1019 581.8336 616.1866 654.5835 722.1541 732.4531 748.9851 749.9418 770.1523 787.9262 798.2526 822.7805 852.1620 866.3184 904.5142 927.9115 933.3786 955.3354 972.2074 990.9041 1004.0730 1011.8693 1027.8711 1057.1890 1094.7963 1112.6846 1132.0029 1164.8052 1182.0388 1186.1623 1218.2267 1238.4660 1254.8672 1281.9059 1300.1007 1314.9332 1346.4833 1350.6484 1391.6270 1412.8660 1422.3348 1454.7622 1460.3679 1466.9494 1482.6674 1556.7878 1561.8531 1585.2256 1586.8357 1632.6208 2968.4732 3026.9859 3104.8614 3121.9568 3127.9937 3129.2565 3142.9495 3144.0069 3162.6503 3163.8276 3221.3087 3611.4458 4.6516 4.6004 4.8954 4.4963 4.4032 3.0778 4.0766 2.8672 6.2447 2.9278 2.8580 3.0687 3.9944 1.2877 6.1648 5.4330 3.6316 3.1709 6.9192 3.8378 2.3157 3.2432 2.9153 1.5916 3.3377 2.6164 1.7078 2.1879 1.4922 5.0116 1.5336 1.4026 1.3801 1.7055 1.2993 1.3959 3.7071 2.1391 3.4520 3.6435 1.6150 1.6486 1.4293 1.1182 1.2176 1.6329 1.7597 2.2957 1.4099 1.8014 2.5707 3.7640 1.3844 1.6214 5.4216 2.1023 2.3329 1.7037 3.9080 1.2907 3.0605 5.4858 6.1359 5.6569 6.1256 6.8903 1.0635 1.0960 1.0909 1.0856 1.0876 1.0888 1.0921 1.0946 1.1000 1.1001 1.0985 1.0809 0.0008 0.0016 0.0096 0.0616 0.0811 0.0814 0.1132 0.1397 0.4236 0.2686 0.3025 0.3563 0.4895 0.2000 1.0503 1.0185 0.7077 0.6325 1.5478 0.9689 0.7115 1.0252 0.9636 0.5274 1.1664 0.9570 0.6412 0.8727 0.6384 2.2161 0.7392 0.7115 0.7084 0.9171 0.7236 0.8075 2.2020 1.2904 2.1488 2.3992 1.1405 1.2026 1.0791 0.8939 1.0024 1.3536 1.5387 2.0746 1.3081 1.7441 2.5601 3.8345 1.4789 1.7427 6.1862 2.4726 2.7806 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