Gaussian 09 GINC-KIMIK2020 CBGUSER 000238490 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 198.15919999999994 0 1 AuxInfo=1/0/N:12,16,15,4,5,14,13,6,7,9,11,10,8,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31NN2N2CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s3s8;s2;s3s10;s9;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27183.inp" -scrdir="/scratch/" chk=000238490.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238490 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 14 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 14.0030740 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 2 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 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 R33 1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 6 7 8 8 10 9 11 5 6 17 18 7 19 20 21 22 23 24 9 12 11 13 14 25 26 27 15 28 16 29 16 30 31 1.506 1.503 1.4346 1.3355 1.3932 1.3245 1.3954 1.5394 1.5439 1.1024 1.1034 1.5407 1.1052 1.1012 1.1112 1.1054 1.1077 1.1113 1.4806 1.4918 1.4253 1.4282 1.4275 1.1017 1.0987 1.1032 1.3744 1.0902 1.3746 1.0908 1.4251 1.0899 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|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 A55 A56 A57 A58 A59 6 6 7 8 9 5 5 5 6 6 17 4 4 4 7 7 19 1 1 1 4 4 21 1 1 1 5 5 23 1 1 2 3 3 8 2 2 11 3 3 10 9 9 9 25 25 26 10 10 15 11 11 16 13 13 16 14 14 15 1 1 1 2 3 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 10 11 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 2 9 9 8 12 12 11 13 13 10 14 14 25 26 27 26 27 27 15 28 28 16 29 29 16 30 30 15 31 31 105.9721 114.2063 116.7302 118.4358 118.856 106.4134 111.3587 110.7616 110.8797 111.0147 106.4823 105.9525 110.6743 111.7813 110.4282 111.4054 106.6635 107.774 106.4091 112.4049 110.9719 111.6612 107.5207 107.4758 112.5558 105.8929 112.1655 111.3008 107.3124 120.6428 118.2155 120.8856 120.7135 117.8938 121.3743 120.5699 119.7871 119.6392 120.5235 119.7581 119.7162 111.2118 111.5135 111.5013 108.1031 107.4919 106.8023 119.3417 118.5256 122.1326 119.3875 118.4906 122.1219 121.0203 120.4559 118.5238 120.8948 120.5196 118.5856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 10 10 8 8 11 11 9 9 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 2 2 3 3 3 8 8 8 2 2 13 13 2 2 11 11 3 3 10 10 10 10 28 28 11 11 29 29 13 13 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 9 9 11 11 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 9 9 9 9 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 21 22 4 21 22 5 23 24 5 23 24 2 9 2 9 1 9 11 13 8 12 10 14 7 19 20 7 19 20 7 19 20 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 3 12 3 12 25 26 27 25 26 27 3 14 3 14 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 22.7407 -96.3511 146.2058 -107.1722 133.736 16.2929 -26.02 -150.0115 93.0331 102.4175 -21.574 -138.5294 115.9219 -69.8408 -8.4243 165.813 173.8751 -0.2074 1.2104 -179.4888 0.4822 -177.9804 0.523 179.9726 -5.0486 114.6782 -126.5816 115.8917 -124.3814 -5.6413 -125.8107 -6.0839 112.6563 -10.789 105.3514 -134.7056 -132.0362 -15.8958 104.0473 109.8103 -134.0493 -14.1063 19.2049 143.4334 -96.3195 -100.683 23.5456 143.7926 140.9792 -94.7923 25.4548 -174.8919 3.5166 -0.6692 177.7393 137.3401 -101.9123 17.3784 -41.1118 79.6358 -161.0736 -1.4117 179.1385 179.2864 -0.1634 -179.1295 0.7867 0.1778 -179.9059 -179.3969 0.5456 0.0572 179.9996 -0.0872 179.9524 179.9997 0.0393 0.0351 179.9843 -179.9051 0.044 -0.0202 -179.9703 179.9409 -0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7371 LenP2D= 24749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.33D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00385 0.00458 0.00784 0.01411 0.01467 0.01758 0.01810 0.01915 0.01953 0.02042 0.02093 0.02105 0.02155 0.02185 0.02264 0.02327 0.02642 0.03257 0.04030 0.04670 0.05024 0.05267 0.05520 0.05772 0.06139 0.06297 0.06710 0.06982 0.07201 0.07454 0.08085 0.08364 0.09221 0.09866 0.11504 0.14717 0.15736 0.15994 0.16000 0.16002 0.16122 0.16206 0.19380 0.21803 0.22016 0.22782 0.23335 0.24134 0.24625 0.24858 0.25505 0.26386 0.26483 0.28086 0.28778 0.30164 0.31569 0.32308 0.32530 0.32698 0.33136 0.33166 0.33243 0.33346 0.33397 0.33487 0.33643 0.33714 0.34155 0.34725 0.34784 0.34825 0.34846 0.35128 0.37750 0.39218 0.40868 0.42112 0.43575 0.45569 0.46253 0.48237 0.49953 0.58571 0.64604 0.86569 RFO step: Lambda=-2.29667981D-07. 1 2 3 0.00157141 0.00000174 0.00000000 0.00000146 0.00000055 0.00000055 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 R33 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 A57 A58 A59 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.81715 2.81742 2.62272 2.57253 2.61440 2.53676 2.63289 2.92665 2.92952 2.08924 2.08447 2.91332 2.08961 2.08418 2.08762 2.09149 2.08395 2.09421 2.78845 2.86639 2.72901 2.70147 2.69316 2.08751 2.08893 2.08052 2.64593 2.06873 2.64651 2.06902 2.70444 2.07121 2.06999 1.94324 2.21326 2.08030 2.06384 2.08066 1.80412 1.91743 1.97901 1.92220 1.95323 1.88711 1.79336 1.92544 1.97196 1.92675 1.95717 1.88850 1.81352 1.94068 1.94385 1.94922 1.92928 1.88765 1.80270 1.92050 1.92554 1.99373 1.95616 1.86552 2.01948 2.15521 2.10741 2.10192 2.01991 2.15838 2.11090 2.09500 2.07707 2.09462 2.09115 2.09650 1.97445 1.94192 1.87971 1.87881 1.88543 1.90184 2.09371 2.06282 2.12657 2.09250 2.06132 2.12935 2.10925 2.09030 2.08363 2.09711 2.09758 2.08847 -0.11459 -2.21387 1.96263 2.69819 0.59891 -1.50778 -0.30971 -2.44504 1.78394 3.13254 0.99722 -1.05700 -2.70133 0.49001 0.08852 -3.00333 3.10881 -0.08105 -0.01743 -3.13657 -0.03982 3.02186 -0.05788 3.12970 -0.68102 1.37319 -2.79362 1.37005 -2.85892 -0.74254 -2.79949 -0.74528 1.37110 0.49088 2.58438 -1.59628 -1.55685 0.53665 2.63917 2.62665 -1.56304 0.53948 0.60463 2.69022 -1.46789 -1.44866 0.63693 2.76200 2.72732 -1.47028 0.65479 -3.07960 0.14850 0.11414 -2.94095 1.95032 -2.21527 -0.13204 -1.27407 0.84353 2.92676 0.09044 -3.09728 -3.07337 0.02209 3.09797 -0.02946 -0.02160 3.13415 3.08782 -0.04677 -0.00773 3.14086 0.00696 -3.13330 3.13387 -0.00640 -0.00723 3.14071 3.12708 -0.00817 0.00776 -3.14014 -3.13516 0.00013 -0.00002 0.00000 -0.00005 0.00000 0.00005 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00005 -0.00002 0.00000 -0.00005 0.00001 0.00001 -0.00006 -0.00001 -0.00006 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00012 -0.00011 -0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00013 0.00011 0.00002 0.00000 -0.00009 0.00008 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00005 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00008 -0.00017 0.00013 0.00004 0.00001 -0.00001 -0.00004 -0.00004 -0.00004 0.00004 0.00013 0.00001 -0.00008 0.00007 -0.00004 -0.00002 0.00010 -0.00009 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00005 -0.00003 -0.00008 -0.00002 -0.00007 -0.00002 -0.00009 -0.00003 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0.00089 0.00105 0.00079 -0.00076 -0.00058 -0.00018 0.00001 0.00039 0.00052 -0.00020 -0.00006 0.00040 0.00019 0.00022 0.00001 0.00017 0.00023 0.00003 0.00009 -0.00025 -0.00012 -0.00003 0.00009 0.00006 -0.00007 0.00000 -0.00013 -0.00001 0.00001 0.00014 0.00007 0.00006 0.00002 -0.00001 0.00007 0.00005 0.00003 -0.00001 -0.00012 -0.00002 0.00002 0.00010 -0.00009 -0.00003 0.00003 -0.00008 -0.00009 -0.00005 0.00002 0.00004 -0.00008 0.00002 0.00006 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00023 -0.00016 -0.00015 -0.00012 0.00028 -0.00003 0.00010 -0.00028 -0.00003 -0.00004 0.00000 0.00020 -0.00003 -0.00009 -0.00009 0.00002 0.00007 0.00000 -0.00008 -0.00012 0.00016 -0.00002 0.00002 0.00002 0.00021 -0.00007 -0.00007 -0.00010 0.00006 -0.00011 0.00005 0.00009 0.00002 -0.00013 0.00007 -0.00009 0.00000 0.00002 -0.00003 -0.00001 0.00022 -0.00015 0.00007 -0.00002 0.00012 -0.00025 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 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0.00280 0.00297 0.00237 0.00009 -0.00006 -0.00068 -0.00083 -0.00004 -0.00032 0.00072 0.00044 0.00014 0.00030 0.00029 0.00045 -0.00007 -0.00019 0.00022 0.00010 0.00037 0.00008 0.00020 -0.00009 -0.00048 -0.00019 -0.00037 -0.00008 2.81703 2.81735 2.62269 2.57273 2.61450 2.53678 2.63287 2.92668 2.92953 2.08923 2.08449 2.91333 2.08960 2.08411 2.08778 2.09136 2.08390 2.09433 2.78827 2.86629 2.72897 2.70145 2.69319 2.08744 2.08900 2.08056 2.64583 2.06870 2.64641 2.06899 2.70434 2.07118 2.06995 1.94325 2.21328 2.08005 2.06365 2.08057 1.80458 1.91741 1.97906 1.92197 1.95316 1.88693 1.79333 1.92564 1.97189 1.92674 1.95697 1.88860 1.81369 1.94049 1.94397 1.94884 1.92951 1.88770 1.80279 1.92068 1.92564 1.99378 1.95579 1.86549 2.01948 2.15511 2.10749 2.10201 2.01979 2.15838 2.11099 2.09490 2.07706 2.09465 2.09113 2.09648 1.97483 1.94176 1.87964 1.87883 1.88564 1.90146 2.09371 2.06287 2.12652 2.09249 2.06137 2.12930 2.10928 2.09025 2.08365 2.09713 2.09754 2.08850 -0.11253 -2.21136 1.96512 2.69945 0.60062 -1.50608 -0.31110 -2.44663 1.78221 3.13182 0.99630 -1.05805 -2.69954 0.49227 0.08950 -3.00188 3.10938 -0.08095 -0.01745 -3.13581 -0.03949 3.02187 -0.05813 3.12961 -0.67990 1.37438 -2.79220 1.37114 -2.85776 -0.74116 -2.79861 -0.74432 1.37228 0.48903 2.58221 -1.59848 -1.55881 0.53436 2.63686 2.62511 -1.56490 0.53759 0.60470 2.69058 -1.46782 -1.44881 0.63708 2.76186 2.72718 -1.47012 0.65466 -3.08036 0.14809 0.11387 -2.94086 1.95344 -2.21197 -0.12935 -1.27127 0.84650 2.92913 0.09053 -3.09734 -3.07405 0.02126 3.09794 -0.02978 -0.02088 3.13459 3.08796 -0.04647 -0.00744 3.14131 0.00689 -3.13350 3.13409 -0.00630 -0.00686 3.14078 3.12728 -0.00826 0.00727 -3.14034 -3.13552 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000027 0.009169 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.993007e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 14 14 15 15 16 6 7 8 8 10 9 11 5 6 17 18 7 19 20 21 22 23 24 9 12 11 13 14 25 26 27 15 28 16 29 16 30 31 1.4908 1.4909 1.3879 1.3613 1.3835 1.3424 1.3933 1.5487 1.5502 1.1056 1.1031 1.5417 1.1058 1.1029 1.1047 1.1068 1.1028 1.1082 1.4756 1.5168 1.4441 1.4296 1.4252 1.1047 1.1054 1.101 1.4002 1.0947 1.4005 1.0949 1.4311 1.096 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A55 A56 A57 A58 A59 6 6 7 8 9 5 5 5 6 6 17 4 4 4 7 7 19 1 1 1 4 4 21 1 1 1 5 5 23 1 1 2 3 3 8 2 2 11 3 3 10 9 9 9 25 25 26 10 10 15 11 11 16 13 13 16 14 14 15 1 1 1 2 3 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 10 11 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 2 9 9 8 12 12 11 13 13 10 14 14 25 26 27 26 27 27 15 28 28 16 29 29 16 30 30 15 31 31 111.3397 126.8103 119.1926 118.2495 119.2129 103.3687 109.8606 113.3889 110.1341 111.9119 108.1233 102.752 110.3195 112.985 110.3945 112.1376 108.2032 103.9071 111.1928 111.3742 111.6819 110.5395 108.1543 103.2872 110.0367 110.3251 114.2322 112.0795 106.8864 115.7075 123.4847 120.7458 120.431 115.7322 123.666 120.9458 120.0349 119.0071 120.0127 119.814 120.1207 113.1278 111.264 107.6997 107.648 108.0272 108.9672 119.9606 118.1907 121.8435 119.8912 118.105 122.0026 120.8514 119.7652 119.3833 120.1557 120.1827 119.6606 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 10 10 8 8 11 11 9 9 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 2 2 3 3 3 8 8 8 2 2 13 13 2 2 11 11 3 3 10 10 10 10 28 28 11 11 29 29 13 13 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 9 9 11 11 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 9 9 9 9 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 21 22 4 21 22 5 23 24 5 23 24 2 9 2 9 1 9 11 13 8 12 10 14 7 19 20 7 19 20 7 19 20 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 3 12 3 12 25 26 27 25 26 27 3 14 3 14 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 -6.5658 -126.8456 112.4501 154.5948 34.315 -86.3892 -17.7451 -140.0903 102.212 179.4815 57.1362 -60.5615 -154.7746 28.0752 5.0718 -172.0784 178.1217 -4.6438 -0.9984 -179.7121 -2.2816 173.1399 -3.316 179.3188 -39.0198 78.678 -160.0625 78.4982 -163.804 -42.5445 -160.3992 -42.7014 78.5582 28.1252 148.0738 -91.4604 -89.2009 30.7478 151.2136 150.4958 -89.5556 30.9102 34.6427 154.1382 -84.1041 -83.0021 36.4934 158.2511 156.2638 -84.2408 37.5169 -176.4482 8.5083 6.5396 -168.5039 111.7449 -126.9255 -7.5654 -72.9988 48.3308 167.6909 5.1821 -177.4609 -176.0912 1.2658 177.5008 -1.6881 -1.2378 179.5733 176.9192 -2.6795 -0.4431 179.9582 0.399 -179.5251 179.5575 -0.3667 -0.414 179.9492 179.1686 -0.4682 0.4443 -179.917 -179.6312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:12,16,15,4,5,14,13,6,7,9,11,10,8,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31NN2N2CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s3s8;s2;s3s10;s9;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407212 0.000000 3.715009 2.842700 0.000000 2.463982 3.962368 5.539401 0.000000 2.454277 3.549862 5.771712 1.539425 0.000000 1.506015 3.472035 4.393678 1.543885 2.469120 0.000000 1.502991 2.803937 4.920888 2.459115 1.540684 2.402659 0.000000 1.434583 1.335521 2.439200 3.404600 3.380536 2.469378 2.501331 0.000000 2.501761 2.450718 1.324467 4.411401 4.718200 3.150857 3.847061 1.480636 0.000000 3.672142 1.393182 2.449243 5.228149 4.900538 4.660438 4.184228 2.344468 2.759346 0.000000 4.184298 2.447882 1.395410 5.899201 5.863416 5.032916 5.072013 2.754622 2.342066 1.425271 0.000000 2.936612 3.809683 2.414212 4.652291 5.257362 3.153461 4.420841 2.591852 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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 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 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 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 1.15943 0.83075 0.83181 0.80917 0.91796 1.07010 1.01610 0.04655 0.27515 0.23810 1.15968 0.83033 0.87833 0.76109 0.96074 1.10797 0.87658 -0.04951 0.19937 0.29677 1.15976 0.83024 0.88794 0.76309 0.98096 1.11364 0.83188 -0.05911 0.21453 0.27350 1.17429 0.81422 0.72619 0.61397 0.91695 0.84509 0.90581 0.20446 0.07208 0.17637 1.17428 0.81425 0.72709 0.60614 0.91188 0.89831 0.85819 0.21039 0.15718 0.10725 1.17436 0.81413 0.73463 0.64550 0.86563 0.91514 0.84098 0.15306 0.11780 0.13546 1.17435 0.81418 0.73466 0.63884 0.92237 0.80739 0.89590 0.18080 0.11241 0.13834 1.17441 0.81399 0.77059 0.37823 0.85561 0.89818 0.78936 -0.11609 0.11857 0.20555 1.17442 0.81399 0.77190 0.36226 0.88374 0.91072 0.76368 0.02684 0.03280 0.20267 1.17435 0.81394 0.76781 0.35289 0.86332 0.93689 0.79556 0.01795 -0.00999 0.20767 1.17433 0.81394 0.76562 0.35753 0.92349 0.87205 0.80650 -0.07049 0.11057 0.21145 1.17415 0.81426 0.72498 0.72336 0.93431 0.89215 0.92720 0.19669 0.18672 0.20664 1.17436 0.81401 0.75549 0.53640 0.92791 0.92988 0.77170 0.03049 0.18539 0.22936 1.17437 0.81401 0.75659 0.53777 0.91137 0.95000 0.76345 0.08543 0.11811 0.22666 1.17439 0.81412 0.75714 0.51779 0.93117 0.92626 0.76154 0.02413 0.08318 0.22782 1.17438 0.81414 0.75566 0.51996 0.94249 0.91164 0.76891 0.15149 -0.04986 0.23551 0.51598 0.25331 0.51581 0.25337 0.51428 0.23880 0.51624 0.25902 0.51597 0.25908 0.51613 0.25708 0.50684 0.23193 0.51471 0.26654 0.50650 0.24777 0.51139 0.26350 0.50644 0.24022 0.51474 0.22697 0.51406 0.22530 0.51850 0.24837 0.51853 0.24749 2.0483 -0.8070 -0.6324 2.2905 -78.7741 -92.3766 -96.3944 4.0503 -0.5191 -1.4479 10.4076 -3.1949 -7.2127 4.0503 -0.5191 -1.4479 -55.9793 -25.2747 -11.4503 -14.4184 -18.1386 -11.8798 -4.3136 -4.8229 -0.8238 -2.4300 -3516.0095 -1197.4111 -289.5899 -24.7535 -12.2728 11.3794 47.0839 -64.2568 48.1896 -812.6095 -722.0538 -260.4689 -3.2403 -24.0102 -22.4462 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 0 198.15919999999994 AuxInfo=1/0/N:12,16,15,4,5,14,13,6,7,9,11,10,8,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31NN2N2CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s3s8;s2;s3s10;s9;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327780 0.000000 3.726613 2.854573 0.000000 2.395108 4.550516 5.867452 0.000000 2.378253 4.203942 6.101422 1.548715 0.000000 1.490771 3.718064 4.462125 1.550235 2.431459 0.000000 1.490915 2.708932 4.927209 2.414391 1.541663 2.462281 0.000000 1.387885 1.361327 2.446615 3.712494 3.703532 2.574490 2.483458 0.000000 2.522563 2.466662 1.342393 4.591961 4.887709 3.150772 3.868034 1.475582 0.000000 3.598642 1.383480 2.457546 5.856841 5.586592 4.890416 4.090061 2.355858 2.772779 0.000000 4.157608 2.460548 1.393267 6.420637 6.417000 5.197153 5.035506 2.770783 2.359841 1.444129 0.000000 3.089149 3.864178 2.422988 4.608075 5.184845 3.058969 4.562735 2.638109 1.516830 4.280377 3.719248 0.000000 4.763950 2.436696 3.749829 6.913738 6.454006 6.129481 4.913914 3.669304 4.200765 1.429555 2.476151 5.704697 0.000000 5.581001 3.753810 2.438592 7.825410 7.821872 6.595075 6.409677 4.195123 3.660632 2.486406 1.425162 4.856599 2.852710 0.000000 6.016638 3.710609 4.221763 8.205946 7.825380 7.321659 6.288315 4.805661 5.016709 2.450168 2.829653 6.472548 1.400167 2.454207 0.000000 6.364094 4.230938 3.714246 8.610938 8.432431 7.526410 6.935479 5.022045 4.805256 2.848022 2.445762 6.121040 2.462469 1.400475 1.431126 0.000000 2.893022 4.723823 6.129023 1.105577 2.187285 2.192133 2.801264 4.037743 4.953447 5.972519 6.576306 5.122527 6.942886 7.930098 8.209126 8.649449 0.000000 3.331997 5.582760 6.674457 1.103053 2.229696 2.212742 3.401252 4.647968 5.360625 6.877174 7.353505 5.100455 7.975584 8.759506 9.258363 9.611384 1.788216 0.000000 2.822160 4.695358 6.415449 2.193312 1.105772 2.825823 2.188056 4.115174 5.171982 6.050477 6.816899 5.290079 6.949397 8.224932 8.307728 8.877782 3.091227 2.485332 0.000000 3.339560 4.875897 7.020095 2.224611 1.102903 3.413249 2.207844 4.587219 5.859939 6.245396 7.207348 6.244726 6.945650 8.580084 8.336714 9.071994 2.470309 2.737015 1.789156 0.000000 2.152562 3.964921 4.242546 2.211124 3.363884 1.104720 3.259259 2.795120 3.043667 4.958200 5.065075 2.875113 6.238367 6.387787 7.322434 7.390769 2.402156 2.775209 3.890599 4.226458 0.000000 2.156387 4.345191 4.682192 2.198211 2.949338 1.106771 3.165638 3.095517 3.348604 5.445501 5.594904 2.813365 6.746275 6.971652 7.894119 7.996807 3.068490 2.413468 2.932969 3.995411 1.790883 0.000000 2.136723 2.679739 5.069070 3.388827 2.233475 3.320014 1.102777 2.767589 4.139087 3.966513 5.025039 4.931505 4.629244 6.339885 6.006474 6.749551 3.877328 4.271640 2.464200 2.767003 4.178128 3.804222 0.000000 2.144471 2.658327 5.132540 2.882350 2.211167 3.076828 1.108207 2.797671 4.234897 3.948941 5.030020 5.133441 4.580079 6.326269 5.950859 6.709273 2.838608 3.943460 3.098125 2.463555 3.601655 3.982176 1.776013 0.000000 3.242349 4.370136 3.134238 4.238651 5.123872 2.753222 4.714296 3.078383 2.199396 4.899835 4.396140 1.104665 6.322755 5.528684 7.125424 6.790774 4.636079 4.628594 5.336764 6.140709 2.248712 2.578595 5.299205 5.207043 0.000000 3.008717 4.139609 3.205168 4.386403 4.815942 2.922257 4.371981 2.893335 2.176898 4.742161 4.383371 1.105412 6.132730 5.574661 7.002471 6.770286 5.110111 4.756890 4.701158 5.914392 3.096023 2.345433 4.629484 5.144581 1.783991 0.000000 4.143023 4.571798 2.444177 5.698096 6.274109 4.150388 5.601401 3.500251 2.127990 4.698183 3.825940 1.100966 6.075844 4.707969 6.636778 6.059148 6.191211 6.148410 6.337428 7.337569 3.883584 3.838039 5.889428 6.143187 1.784701 1.795882 0.000000 4.853744 2.649621 4.624570 6.830421 6.181161 6.272263 4.664693 4.004532 4.841055 2.172707 3.459740 6.331367 1.094723 3.947264 2.185474 3.465894 6.825350 7.908109 6.700587 6.522576 6.499009 6.953271 4.286133 4.219363 6.903522 6.648451 6.833575 0.000000 6.197667 4.624480 2.645334 8.384912 8.521030 7.050965 7.183859 4.824769 3.982679 3.465753 2.167945 4.914920 3.947217 1.094876 3.461075 2.187533 8.513087 9.252310 8.885857 9.342915 6.745470 7.326907 7.171611 7.170095 5.562274 5.702730 4.530656 5.041592 0.000000 6.924083 4.597328 5.317561 9.051434 8.573021 8.266592 7.035122 5.783078 6.090674 3.444119 3.925611 7.556230 2.164602 3.439956 1.096039 2.188301 9.012449 10.122525 9.068871 8.990111 8.298225 8.874137 6.687479 6.617334 8.203530 8.058257 7.729033 2.521969 4.362731 0.000000 7.446965 5.326081 4.603404 9.686691 9.527373 8.580728 8.029672 6.095022 5.781569 3.943286 3.441850 7.021113 3.447020 2.168811 2.190783 1.095389 9.705872 10.681766 9.969365 10.160614 8.401398 9.031498 7.830962 7.785028 7.686929 7.699833 6.843929 4.365012 2.531508 2.510966 0.000000 1.2181171 0.3157211 0.2568114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7321 LenP2D= 24490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.71D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -667.473580645311 -667.522492678299 -0.048912032988 -667.670815089630 -0.148322411331 -667.693160335724 -0.022345246093 -667.724680813665 -0.031520477941 -667.727074525277 -0.002393711612 -667.727423495391 -0.000348970114 -667.727460972123 -0.000037476732 -667.727472775402 -0.000011803279 -667.727552929958 -0.000080154556 -667.727553005631 -0.000000075673 -667.727553207958 -0.000000202326 -667.727553322998 -0.000000115041 -667.727553346130 -0.000000023131 -667.727553347744 -0.000000001614 -667.727553347809 -0.000000000065 -667.727553347834 -0.000000000025 -667.727553347806 0.000000000028 -667.727553348 18 6.647035673041e+02 -3.660565488147e+03 1.273962845859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05843936e-01 -3.17503903e-01 -2.48811793e-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 7 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 -0.018514582 -0.017248487 -0.015674717 -0.004592056 -0.008281989 0.004215797 -0.016950357 0.001436348 -0.002793005 0.004396275 -0.001118205 -0.009535692 -0.001815371 -0.011663057 0.001303618 0.009054004 0.018110497 0.007634313 0.001264369 0.004147753 0.014241723 0.005726325 0.012624573 0.004854915 0.010901174 -0.009772294 0.002050173 0.009541118 -0.008682456 0.002429682 -0.003509350 0.009593644 -0.003336896 0.003485532 0.013112335 0.004594143 0.018460367 0.000086436 0.003103258 0.012324018 0.015035279 -0.000163450 -0.017513580 -0.002295096 -0.002517030 -0.013410951 -0.012426023 -0.000070798 0.001124447 0.001570169 0.000064862 -0.000909788 -0.000046987 -0.000195271 -0.001045446 0.001692085 0.000385188 0.001506284 -0.000560655 0.001669518 0.000937709 -0.001763467 -0.004574652 -0.001232968 -0.001287615 0.004102605 -0.000011818 0.006701113 -0.004450045 0.000721270 -0.001626733 -0.002410663 0.003425177 -0.002472511 -0.000119899 0.004034746 0.000807632 -0.003198544 -0.003407442 -0.003325374 -0.001265923 0.001923418 -0.002115140 0.000576446 -0.000061168 0.002558705 -0.000418018 -0.001754797 -0.003723123 0.000370173 -0.004096560 0.000932644 -0.000871811 0.018514582 0.007179716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -667.741074068265 -667.741138735572 -0.000064667306 -667.741137886254 0.000000849318 -667.741160055283 -0.000022169030 -667.741159049762 0.000001005521 -667.741160377490 -0.000001327728 -667.741160369155 0.000000008335 -667.741160383430 -0.000000014275 -667.741160385609 -0.000000002178 -667.741160385711 -0.000000000102 -667.741160385750 -0.000000000039 -667.741160385780 -0.000000000030 -667.741160386 12 6.643946309687e+02 -3.636998049338e+03 1.262358939785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -14.024649 -13.997922 -13.986686 -9.974024 -9.950400 -9.941323 -9.934272 -9.928794 -9.926149 -9.910429 -9.905885 -9.903870 -9.900751 -9.898978 -9.896911 -9.892995 -0.901831 -0.863208 -0.815492 -0.764794 -0.727023 -0.692703 -0.673549 -0.664327 -0.639508 -0.598397 -0.561768 -0.543775 -0.532492 -0.528515 -0.487236 -0.479707 -0.453188 -0.447358 -0.415969 -0.401753 -0.395278 -0.387487 -0.377883 -0.369730 -0.367494 -0.362608 -0.362175 -0.352883 -0.341834 -0.318394 -0.314262 -0.310621 -0.309910 -0.301386 -0.294805 -0.285287 -0.240868 -0.227704 -0.208608 -0.186887 -0.173106 -0.078875 -0.036939 -0.014366 0.040621 0.066391 0.081938 0.085484 0.092709 0.111081 0.113210 0.116191 0.129121 0.135689 0.141748 0.143445 0.145867 0.152282 0.155172 0.161779 0.172063 0.175033 0.179145 0.189744 0.197111 0.207418 0.212257 0.216610 0.225084 0.235525 0.244070 0.251791 0.256612 0.264072 0.270612 0.274582 0.278515 0.285044 0.292933 0.298414 0.303250 0.324297 0.324419 0.340551 0.342605 0.349216 0.350235 0.361304 0.369881 0.370708 0.377948 0.379584 0.391069 0.399115 0.408388 0.413901 0.415417 0.423258 0.431771 0.443542 0.449356 0.457112 0.464799 0.473227 0.485131 0.488307 0.498464 0.518078 0.519472 0.546277 0.556777 0.591648 0.612333 0.614222 0.619274 0.631291 0.644901 0.665364 0.695331 0.733560 0.747608 0.754567 0.772284 0.816164 0.838324 0.852883 0.879793 0.888495 0.908021 0.936121 0.942748 0.960665 0.967598 0.985374 0.999407 1.014129 1.016738 1.041770 1.060266 1.070199 1.095881 1.109395 1.132196 1.142829 1.151175 1.171246 1.185173 1.198583 1.211754 1.222253 1.294324 1.315860 1.343963 1.382514 1.458539 1.483940 1.524338 1.590426 22.298918 22.419878 22.500882 22.556466 22.566131 22.583373 22.610894 22.627780 22.656797 22.660660 22.671858 22.677470 22.778581 31.538889 31.560410 31.606059 22.046168 22.045384 22.045185 15.956031 15.956029 15.958712 15.954084 15.953564 15.958352 15.957501 15.957400 15.956208 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0.02325 0.09308 1.83643 -1.65729 0.91866 0.32223 -0.06649 -0.01122 -0.00149 -0.11889 -0.00332 -0.06553 -0.00586 0.00501 -0.01116 -0.02950 0.03705 -0.00666 0.03889 -0.03809 -0.05040 -0.03457 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 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 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 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 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 1.15918 0.83104 0.81709 0.72190 0.94612 0.93203 1.19440 0.06314 0.08942 0.42160 1.15968 0.83032 0.87638 0.77700 0.94940 1.10910 0.88285 -0.05556 0.23439 0.30116 1.15979 0.83023 0.88908 0.76754 0.96218 1.11056 0.84171 -0.04887 0.25688 0.25620 1.17429 0.81422 0.72343 0.64091 0.89538 0.84886 0.91590 0.16868 0.08361 0.19710 1.17428 0.81423 0.72308 0.63908 0.86521 0.88156 0.91771 0.09911 0.13836 0.20269 1.17434 0.81425 0.73409 0.62995 0.80299 0.88099 0.94266 0.06010 0.10326 0.20387 1.17434 0.81422 0.73721 0.61830 0.87928 0.78665 0.95938 0.06917 0.07667 0.24635 1.17437 0.81410 0.76889 0.33229 0.85344 0.89913 0.80762 -0.07069 0.11543 0.19655 1.17442 0.81406 0.76690 0.36659 0.87698 0.88441 0.78790 0.02370 0.06727 0.18183 1.17437 0.81395 0.76884 0.35339 0.87005 0.92676 0.79014 -0.00462 0.01818 0.20455 1.17433 0.81397 0.76435 0.36590 0.91670 0.87213 0.80969 -0.06690 0.10559 0.20727 1.17419 0.81425 0.72579 0.72665 0.93283 0.89466 0.90776 0.19912 0.19773 0.19378 1.17438 0.81404 0.75404 0.54740 0.91602 0.92709 0.77187 0.02133 0.18494 0.23506 1.17440 0.81403 0.75600 0.54835 0.90746 0.94074 0.76163 0.06976 0.13760 0.22178 1.17443 0.81415 0.75684 0.52891 0.92315 0.91699 0.75866 0.04072 0.06087 0.24341 1.17441 0.81418 0.75400 0.53136 0.93483 0.90042 0.77133 0.14765 -0.03375 0.24108 0.51422 0.26173 0.51387 0.25582 0.51403 0.26501 0.51352 0.25665 0.51651 0.25548 0.51728 0.26323 0.51344 0.23829 0.51154 0.25603 0.51059 0.26370 0.50787 0.26820 0.50640 0.23169 0.51301 0.23644 0.51273 0.23368 0.51597 0.25762 0.51580 0.25577 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 N 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 -0.175905 -0.064727 -0.025306 -0.462402 -0.455314 -0.346504 -0.361561 0.108885 0.055944 0.084387 0.036971 -0.766775 -0.346182 -0.331762 -0.218137 -0.235497 0.224049 0.230310 0.220963 0.229831 0.228013 0.219487 0.248276 0.232425 0.225708 0.223939 0.261917 0.250546 0.253586 0.226405 0.228431 0.00000 1.42652042e+00 -8.49050630e-02 6.30231835e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6259 -0.2158 0.1602 3.6358 -76.4519 -92.5837 -96.3793 3.5197 -1.8469 -1.2117 12.0197 -4.1120 -7.9077 3.5197 -1.8469 -1.2117 -30.4241 -19.8806 -12.0614 -5.6290 -9.4731 9.0578 1.4034 -2.0052 0.1081 2.1068 -3977.3873 -1108.2520 -267.3261 13.0807 85.0271 38.7866 108.8654 154.3831 126.1462 -860.7473 -797.8091 -230.4473 18.0273 34.3732 5.5435 0 -667.7411604 2.243E-9 3.514E-5 8.9363831,-3.0572074,-5.8791757,2.616789,-1.3731591,-0.9008602 C01 [X(C13H15N3)] 1.4265204 -0.0849051 0.0630232 @ -0.000029741 0.000097070 0.000045537 0.000101349 -0.000088756 0.000007488 0.000027779 0.000022763 -0.000041963 -0.000045067 0.000000670 -0.000047018 0.000069855 -0.000019596 0.000023574 0.000039807 -0.000080892 -0.000029506 -0.000063969 0.000059747 -0.000055304 -0.000010299 0.000040061 0.000019360 0.000018409 -0.000023558 0.000033247 -0.000086531 0.000063723 -0.000052692 0.000023936 -0.000049774 0.000025881 -0.000008268 -0.000020953 0.000061817 -0.000019020 0.000007774 0.000042432 -0.000041707 -0.000028561 0.000013083 0.000036109 0.000029282 0.000001864 0.000042179 -0.000002288 -0.000017585 -0.000004372 0.000025737 -0.000006348 0.000007704 0.000012909 -0.000011222 0.000002740 -0.000026068 0.000005739 -0.000033556 0.000027220 0.000015039 -0.000008852 -0.000011322 0.000036216 0.000009034 0.000004174 0.000021464 0.000011820 -0.000011879 -0.000003941 0.000000088 -0.000033016 0.000026994 -0.000029481 -0.000010313 -0.000045699 -0.000021194 0.000018616 -0.000043067 -0.000004228 -0.000005153 -0.000029687 -0.000011049 0.000008814 0.000004862 -0.000003718 -0.000015081 -0.000004880 0.000014625 0.000007424 0.000005113 0.000015617 0.000001225 -0.000000796 198.15919999999994 AuxInfo=1/0/N:12,16,15,4,5,14,13,6,7,9,11,10,8,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31NN2N2CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s3s8;s2;s3s10;s9;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000238490 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:12,16,15,4,5,14,13,6,7,9,11,10,8,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31NN2N2CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s3s8;s2;s3s10;s9;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28788.inp" -scrdir="/scratch/" chk=000238490-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 000238490 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 14 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 14.0030740 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 2 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 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| 0.000271 0.000071 0.048430 0.018618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.031622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.5033234034 190 444 190 57 57 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 31 31 31 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 0 198.15919999999994 AuxInfo=1/0/N:12,16,15,4,5,14,13,6,7,9,11,10,8,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31NN2N2CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s3s8;s2;s3s10;s9;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327780 0.000000 3.726613 2.854572 0.000000 2.395108 4.550516 5.867452 0.000000 2.378253 4.203942 6.101422 1.548715 0.000000 1.490771 3.718065 4.462125 1.550235 2.431459 0.000000 1.490916 2.708933 4.927210 2.414391 1.541663 2.462282 0.000000 1.387885 1.361327 2.446615 3.712494 3.703532 2.574491 2.483458 0.000000 2.522563 2.466662 1.342393 4.591961 4.887710 3.150773 3.868034 1.475582 0.000000 3.598642 1.383480 2.457545 5.856841 5.586592 4.890416 4.090061 2.355857 2.772778 0.000000 4.157608 2.460548 1.393267 6.420637 6.417000 5.197154 5.035507 2.770783 2.359841 1.444128 0.000000 3.089149 3.864179 2.422989 4.608075 5.184845 3.058969 4.562735 2.638109 1.516830 4.280377 3.719249 0.000000 4.763950 2.436696 3.749829 6.913737 6.454006 6.129481 4.913914 3.669304 4.200765 1.429555 2.476150 5.704698 0.000000 5.581001 3.753809 2.438592 7.825410 7.821871 6.595075 6.409677 4.195122 3.660631 2.486405 1.425161 4.856599 2.852709 0.000000 6.016638 3.710609 4.221762 8.205946 7.825380 7.321659 6.288314 4.805660 5.016708 2.450168 2.829653 6.472548 1.400166 2.454207 0.000000 6.364094 4.230939 3.714246 8.610938 8.432431 7.526411 6.935479 5.022046 4.805256 2.848023 2.445762 6.121041 2.462469 1.400476 1.431126 0.000000 2.893022 4.723823 6.129023 1.105577 2.187285 2.192133 2.801264 4.037743 4.953447 5.972519 6.576306 5.122527 6.942886 7.930098 8.209126 8.649450 0.000000 3.331997 5.582760 6.674457 1.103053 2.229696 2.212741 3.401251 4.647968 5.360625 6.877174 7.353506 5.100454 7.975584 8.759506 9.258363 9.611384 1.788216 0.000000 2.822160 4.695358 6.415448 2.193312 1.105772 2.825823 2.188056 4.115174 5.171982 6.050477 6.816899 5.290079 6.949397 8.224931 8.307728 8.877783 3.091227 2.485332 0.000000 3.339561 4.875897 7.020095 2.224611 1.102903 3.413249 2.207844 4.587219 5.859939 6.245397 7.207349 6.244726 6.945651 8.580084 8.336714 9.071994 2.470309 2.737015 1.789157 0.000000 2.152562 3.964922 4.242546 2.211124 3.363884 1.104720 3.259259 2.795121 3.043667 4.958200 5.065075 2.875113 6.238367 6.387787 7.322434 7.390769 2.402156 2.775208 3.890599 4.226458 0.000000 2.156387 4.345192 4.682192 2.198211 2.949338 1.106771 3.165638 3.095517 3.348604 5.445500 5.594904 2.813365 6.746274 6.971651 7.894118 7.996807 3.068491 2.413468 2.932969 3.995412 1.790883 0.000000 2.136724 2.679739 5.069070 3.388827 2.233475 3.320015 1.102777 2.767589 4.139088 3.966514 5.025039 4.931506 4.629244 6.339885 6.006473 6.749551 3.877328 4.271640 2.464200 2.767003 4.178129 3.804222 0.000000 2.144470 2.658327 5.132540 2.882349 2.211166 3.076828 1.108207 2.797671 4.234897 3.948941 5.030020 5.133440 4.580079 6.326269 5.950859 6.709274 2.838607 3.943460 3.098125 2.463555 3.601655 3.982175 1.776013 0.000000 3.242349 4.370136 3.134238 4.238651 5.123872 2.753222 4.714297 3.078384 2.199396 4.899835 4.396140 1.104664 6.322755 5.528684 7.125424 6.790774 4.636079 4.628594 5.336763 6.140709 2.248713 2.578595 5.299205 5.207042 0.000000 3.008717 4.139610 3.205169 4.386403 4.815942 2.922257 4.371982 2.893336 2.176899 4.742161 4.383372 1.105412 6.132731 5.574662 7.002471 6.770287 5.110111 4.756890 4.701158 5.914392 3.096023 2.345433 4.629485 5.144581 1.783991 0.000000 4.143022 4.571798 2.444177 5.698096 6.274108 4.150387 5.601401 3.500250 2.127989 4.698182 3.825940 1.100966 6.075844 4.707969 6.636777 6.059148 6.191212 6.148410 6.337428 7.337569 3.883584 3.838039 5.889428 6.143186 1.784701 1.795882 0.000000 4.853744 2.649620 4.624569 6.830420 6.181161 6.272263 4.664693 4.004531 4.841054 2.172707 3.459740 6.331367 1.094723 3.947263 2.185473 3.465894 6.825350 7.908108 6.700587 6.522576 6.499008 6.953271 4.286133 4.219363 6.903522 6.648451 6.833574 0.000000 6.197666 4.624480 2.645334 8.384911 8.521029 7.050965 7.183860 4.824769 3.982679 3.465752 2.167945 4.914920 3.947217 1.094876 3.461076 2.187533 8.513087 9.252310 8.885856 9.342915 6.745469 7.326906 7.171611 7.170095 5.562274 5.702730 4.530656 5.041592 0.000000 6.924083 4.597328 5.317560 9.051433 8.573021 8.266593 7.035122 5.783078 6.090674 3.444120 3.925611 7.556230 2.164602 3.439956 1.096040 2.188301 9.012449 10.122525 9.068872 8.990112 8.298225 8.874137 6.687479 6.617335 8.203530 8.058257 7.729033 2.521969 4.362731 0.000000 7.446965 5.326080 4.603403 9.686691 9.527373 8.580728 8.029672 6.095021 5.781569 3.943286 3.441849 7.021113 3.447021 2.168811 2.190783 1.095389 9.705872 10.681766 9.969365 10.160614 8.401398 9.031497 7.830962 7.785028 7.686929 7.699834 6.843928 4.365012 2.531508 2.510965 0.000000 C13H15N3 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 0 198.15919999999994 AuxInfo=1/0/N:12,16,15,4,5,14,13,6,7,9,11,10,8,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:31NN2N2CCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s1s2;s3s8;s2;s3s10;s9;s10;s11;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s12;s12;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2181171 0.3157211 0.2568114 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7321 LenP2D= 24490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.71D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -667.490332840454 -667.513523339255 -0.023190498801 -667.654877401404 -0.141354062149 -667.270453692597 0.384423708807 -667.706407808923 -0.435954116326 -667.739164557433 -0.032756748510 -667.740867461205 -0.001702903772 -667.741031829361 -0.000164368156 -667.741049723006 -0.000017893645 -667.741052748293 -0.000003025287 -667.741220352696 -0.000167604403 -667.741220599788 -0.000000247092 -667.741220457322 0.000000142465 -667.741220775422 -0.000000318100 -667.741220785534 -0.000000010112 -667.741220785961 -0.000000000427 -667.741220786052 -0.000000000091 -667.741220786071 -0.000000000019 -667.741220786 18 6.643943020937e+02 -3.636997339157e+03 1.262358492874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122611. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.90D-15 1.04D-09 XBig12= 8.04D+02 1.61D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.90D-15 1.04D-09 XBig12= 2.16D+02 1.79D+00. 93 vectors produced by pass 2 Test12= 7.90D-15 1.04D-09 XBig12= 7.43D-01 1.04D-01. 93 vectors produced by pass 3 Test12= 7.90D-15 1.04D-09 XBig12= 2.30D-04 1.34D-03. 60 vectors produced by pass 4 Test12= 7.90D-15 1.04D-09 XBig12= 2.96D-08 1.62D-05. 7 vectors produced by pass 5 Test12= 7.90D-15 1.04D-09 XBig12= 4.06D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 7.90D-15 1.04D-09 XBig12= 1.14D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 441 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.724 17.234 161.834 -5.386 1.978 84.442 533.323 54.842 331.173 -20.118 5.502 138.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1829.900S 2018-01-11T12:40:31.000+01:00 -14.02465 -13.99793 -13.98670 -9.97404 -9.95041 -9.94132 -9.93428 -9.92880 -9.92615 -9.91044 -9.90589 -9.90388 -9.90076 -9.89898 -9.89692 -9.89299 -0.90184 -0.86321 -0.81550 -0.76480 -0.72703 -0.69271 -0.67355 -0.66433 -0.63951 -0.59840 -0.56177 -0.54378 -0.53249 -0.52852 -0.48724 -0.47972 -0.45320 -0.44736 -0.41597 -0.40176 -0.39528 -0.38749 -0.37788 -0.36973 -0.36750 -0.36261 -0.36218 -0.35289 -0.34183 -0.31840 -0.31426 -0.31062 -0.30991 -0.30139 -0.29481 -0.28529 -0.24087 -0.22771 -0.20861 -0.18689 -0.17311 -0.07888 -0.03694 -0.01438 0.04061 0.06638 0.08193 0.08548 0.09271 0.11106 0.11320 0.11618 0.12912 0.13567 0.14174 0.14345 0.14585 0.15226 0.15517 0.16178 0.17204 0.17503 0.17912 0.18972 0.19710 0.20741 0.21225 0.21661 0.22508 0.23551 0.24404 0.25178 0.25660 0.26405 0.27059 0.27457 0.27848 0.28500 0.29290 0.29841 0.30325 0.32418 0.32442 0.34057 0.34260 0.34922 0.35017 0.36125 0.36986 0.37071 0.37787 0.37958 0.39105 0.39905 0.40834 0.41387 0.41542 0.42321 0.43177 0.44353 0.44934 0.45713 0.46480 0.47319 0.48511 0.48829 0.49847 0.51807 0.51947 0.54628 0.55676 0.59166 0.61232 0.61420 0.61931 0.63129 0.64489 0.66535 0.69534 0.73356 0.74757 0.75459 0.77229 0.81614 0.83839 0.85288 0.87980 0.88850 0.90800 0.93612 0.94275 0.96064 0.96760 0.98533 0.99939 1.01412 1.01674 1.04173 1.06027 1.07014 1.09588 1.10939 1.13217 1.14281 1.15121 1.17127 1.18517 1.19858 1.21175 1.22225 1.29427 1.31586 1.34396 1.38252 1.45852 1.48393 1.52434 1.59039 22.29891 22.41987 22.50087 22.55646 22.56613 22.58337 22.61089 22.62778 22.65679 22.66065 22.67185 22.67746 22.77857 31.53889 31.56040 31.60605 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 N 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 -0.175663 -0.064604 -0.025222 -0.462339 -0.455557 -0.346627 -0.361549 0.108487 0.055895 0.084385 0.037005 -0.766629 -0.346166 -0.331778 -0.218123 -0.235536 0.224071 0.230331 0.221044 0.229877 0.228014 0.219487 0.248278 0.232440 0.225676 0.223906 0.261897 0.250552 0.253595 0.226402 0.228453 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 N C C C C C C C C C C C C C -0.175663 -0.064604 -0.025222 -0.007936 -0.004636 0.100874 0.119170 0.108487 0.055895 0.084385 0.037005 -0.055150 -0.095615 -0.078184 0.008279 -0.007083 0.00000 1.41976278e+00 -1.13275256e-01 1.33283051e-01 2.73723887e+02 1.72344918e+01 1.61833619e+02 -5.38610048e+00 1.97798746e+00 8.44424346e+01 -5.7336 -0.0007 -0.0004 0.0004 4.8468 13.6082 43.3974 72.3041 91.9555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.2886 72.1981 91.8372 125.8851 143.3486 182.6680 207.0408 260.3916 269.1101 285.7387 315.1453 324.9550 337.6556 448.5986 459.6538 490.2302 547.8113 558.1620 570.5845 578.7702 599.8738 676.7419 709.0760 718.6183 768.8378 787.9519 795.7671 856.6351 867.8896 874.0860 875.0564 918.4593 921.5507 955.0449 958.9580 984.8089 986.7939 1001.9456 1013.3103 1035.3585 1063.2068 1110.0749 1114.5715 1136.6580 1155.4532 1159.9836 1170.2551 1194.1132 1218.8498 1222.7675 1240.8960 1267.0982 1300.3995 1308.9793 1313.0499 1324.4897 1335.8990 1344.6409 1385.6609 1389.9371 1439.0155 1452.9739 1462.0762 1468.3557 1469.9078 1471.0618 1476.5105 1488.0664 1498.2901 1530.7500 1551.0336 1613.8449 2976.0063 2982.4636 2989.5572 3008.5476 3008.9633 3043.3040 3065.7291 3070.6723 3077.9516 3091.2212 3112.7530 3128.2940 3142.9172 3157.8366 3168.6235 3.6053 3.1507 2.6938 3.7068 3.4206 1.3000 2.1557 1.7052 4.7578 3.2565 4.3178 4.2771 4.0935 4.9795 4.1303 4.3125 4.3713 3.6960 2.2739 4.6297 8.1849 5.5861 4.5003 3.3825 1.3298 3.5244 3.8050 1.7763 2.0021 2.3110 2.2189 1.8888 2.0082 2.7460 1.3670 2.0113 1.3142 1.9557 1.9085 1.5330 1.7791 1.7138 1.5953 2.4133 1.1493 1.6326 1.6611 3.3652 1.8932 1.4123 1.3273 2.3811 1.4280 1.6187 1.3852 3.7372 1.5280 2.0749 1.8246 2.3296 3.9280 1.4121 2.6126 2.0612 1.0941 1.1807 1.2285 1.0950 1.1777 4.7275 6.4905 6.6764 1.0565 1.0665 1.0424 1.0667 1.0618 1.1005 1.0960 1.0976 1.1009 1.1055 1.0982 1.0854 1.0891 1.0953 1.1004 0.0040 0.0097 0.0134 0.0346 0.0414 0.0256 0.0544 0.0681 0.2030 0.1567 0.2527 0.2661 0.2750 0.5904 0.5142 0.6106 0.7729 0.6784 0.4362 0.9137 1.7353 1.5073 1.3331 1.0292 0.4631 1.2892 1.4196 0.7680 0.8885 1.0403 1.0011 0.9388 1.0049 1.4757 0.7406 1.1493 0.7540 1.1568 1.1546 0.9682 1.1849 1.2443 1.1676 1.8371 0.9041 1.2943 1.3403 2.8272 1.6571 1.2441 1.2042 2.2524 1.4228 1.6341 1.4071 3.8627 1.6066 2.2103 2.0641 2.6517 4.7924 1.7565 3.2905 2.6184 1.3928 1.5054 1.5780 1.4285 1.5577 6.5267 9.1997 10.2452 5.5131 5.5891 5.4890 5.6886 5.6641 6.0051 6.0691 6.0976 6.1447 6.2239 6.2693 6.2581 6.3386 6.4354 6.5096 0.9218 1.0616 0.6448 4.5294 1.3409 0.8769 7.6158 0.1548 3.4248 0.2589 2.5178 2.1302 2.9003 6.8240 3.3851 0.2957 0.6422 4.0963 0.6004 0.5324 10.6294 1.4160 7.2812 1.9055 95.4569 1.5548 5.4658 10.8814 2.4682 2.1651 2.0785 5.8076 3.7190 3.6148 2.7299 4.7145 0.0229 24.3298 2.0671 3.1175 2.1040 1.5534 1.5845 11.0332 4.1729 4.8073 14.4930 14.6307 7.1880 4.7518 7.9736 8.3715 0.7025 7.1243 3.6050 19.6213 25.2978 5.0869 70.7479 41.1909 257.0835 28.7213 142.8240 108.1191 17.0248 10.6635 3.5402 4.3051 14.3630 187.5995 19.8981 5.1638 36.4834 19.1292 59.6204 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