Gaussian 09 GINC-KIMIK2064 CBGUSER 000231469 EM64L-G09RevD.01 3-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 148.12040000000002 0 1 AuxInfo=1/0/N:12,10,11,7,8,3,5,9,6,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:24NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s4;s6;s6;;s7s9;s8s9;s9;s3;s3;s5;s5;s1;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22013.inp" -scrdir="/scratch/" chk=000231469.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 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 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 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 (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 1 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 3 4 17 4 5 5 13 14 6 15 16 7 8 10 18 11 19 10 11 12 20 21 22 23 24 1.5027 1.4559 1.0177 1.3088 1.4864 1.5583 1.1033 1.1087 1.472 1.1086 1.107 1.4049 1.4045 1.3947 1.0926 1.3944 1.0918 1.4046 1.4052 1.4935 1.0883 1.0881 1.0984 1.0987 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 1 1 1 5 5 13 1 1 2 2 2 2 3 3 15 4 4 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 9 9 9 22 22 23 1 1 1 2 3 3 3 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 12 12 12 4 17 17 5 5 13 14 13 14 14 2 6 6 3 15 16 15 16 16 7 8 8 10 18 18 11 19 19 11 12 12 9 20 20 9 21 21 22 23 24 23 24 24 105.6272 114.6489 115.6466 109.0648 104.0532 112.8578 107.826 112.4796 111.5641 107.9923 115.0267 119.1606 125.7576 105.9711 109.0924 109.4824 111.8638 112.989 107.3901 119.6258 120.6386 119.7296 120.0764 119.6447 120.2764 120.0678 119.8864 120.0421 119.4709 120.2386 120.288 120.3151 119.6552 120.0287 120.3339 119.6933 119.9719 112.453 112.2915 110.6852 106.8694 107.1276 107.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 17 17 17 3 3 17 17 5 5 4 4 4 1 1 1 13 13 13 14 14 14 1 1 2 2 4 4 8 8 4 4 7 7 6 6 18 18 6 6 19 19 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 5 13 14 5 13 14 2 6 2 6 1 6 3 15 16 2 15 16 2 15 16 2 15 16 7 8 7 8 10 18 10 18 11 19 11 19 9 20 9 20 9 21 9 21 7 20 7 20 8 21 8 21 22 23 24 22 23 24 4.6012 -117.6248 123.1875 133.1253 10.8993 -108.2885 -5.3338 177.2123 -133.2632 49.2828 3.4845 -179.2555 -0.2007 -120.7955 121.9506 -2.843 115.9361 -122.7277 119.6324 -121.5884 -0.2522 -118.8351 -0.0559 121.2803 -149.2896 31.5996 33.5535 -145.5572 179.9466 -0.6194 -0.9345 178.4995 179.9617 0.6681 0.8518 -178.4417 0.4945 -179.872 -178.9359 0.6977 -0.3293 -179.9892 178.9632 -0.6968 0.031 -179.6012 -179.404 0.9639 -0.1139 179.5451 179.3208 -1.0202 -152.5425 -31.9604 87.6791 28.0272 148.6093 -91.7513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4352 LenP2D= 15148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.70D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00542 0.00733 0.00959 0.01544 0.01605 0.01769 0.01907 0.02036 0.02072 0.02095 0.02095 0.02107 0.02116 0.02232 0.04261 0.04566 0.05603 0.05969 0.07151 0.07274 0.07742 0.08630 0.11045 0.11670 0.13498 0.15648 0.15950 0.16000 0.16000 0.16001 0.16068 0.16312 0.22001 0.22049 0.22994 0.23366 0.24287 0.24946 0.25000 0.25574 0.27310 0.31224 0.32722 0.32778 0.32906 0.33242 0.33376 0.33693 0.33845 0.34026 0.34327 0.34524 0.34617 0.35022 0.35238 0.35501 0.36209 0.41382 0.41562 0.44532 0.44851 0.45498 0.45775 0.51099 0.60571 RFO step: Lambda=-3.51422330D-07. 1 2 3 0.00216945 0.00000231 0.00000000 0.00002915 0.00002908 0.00002908 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 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 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 2.80268 2.66073 1.92547 2.50201 2.83586 2.97557 2.09637 2.08679 2.79802 2.09156 2.08645 2.68289 2.68135 2.65942 2.06844 2.66782 2.07196 2.68623 2.67947 2.86927 2.07286 2.07265 2.08656 2.08703 2.09324 1.90353 2.12352 2.14226 1.86103 1.76049 1.94193 1.94958 1.95286 1.96364 1.89396 2.01003 2.11649 2.15651 1.86469 1.89582 1.91994 1.94089 1.96445 1.87739 2.08091 2.13104 2.07122 2.10292 2.06014 2.12010 2.10303 2.10179 2.07769 2.05875 2.11078 2.11356 2.11612 2.08540 2.08167 2.11422 2.08587 2.08307 1.94821 1.94601 1.93685 1.88613 1.87273 1.87035 0.19564 -1.87822 2.28538 2.85410 0.78024 -1.33935 -0.13317 3.02680 -2.78539 0.37458 -0.00610 3.11664 0.13321 -1.96207 2.27049 -0.19725 1.86884 -2.30640 1.86868 -2.34841 -0.24047 -2.27687 -0.21078 1.89716 -2.91829 0.22838 0.24326 -2.89325 3.13624 -0.01214 -0.01025 3.12455 -3.13631 0.04544 0.01034 -3.09110 -0.00118 3.13982 -3.13575 0.00525 0.00102 -3.13189 3.10300 -0.02991 0.01237 -3.12864 -3.11473 0.02745 -0.01227 3.12065 3.11480 -0.03546 -2.69093 -0.57947 1.50416 0.46561 2.57707 -1.62248 -0.00004 -0.00012 -0.00002 -0.00003 0.00003 0.00006 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00009 -0.00011 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00006 0.00000 -0.00007 0.00000 0.00006 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00010 0.00060 0.00011 -0.00014 -0.00021 -0.00007 -0.00001 0.00001 -0.00009 0.00002 -0.00001 0.00001 -0.00008 0.00009 0.00001 0.00006 0.00001 0.00000 0.00005 -0.00006 -0.00002 -0.00002 0.00003 0.00003 0.00002 -0.00041 -0.00041 -0.00043 0.00002 0.00016 -0.00009 -0.00020 0.00016 0.00002 -0.00004 0.00008 -0.00033 0.00022 0.00005 -0.00014 -0.00001 0.00004 0.00010 -0.00005 0.00010 -0.00018 0.00009 -0.00004 0.00011 -0.00008 -0.00002 -0.00003 0.00007 0.00006 -0.00002 -0.00004 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00002 0.00013 0.00013 0.00005 -0.00017 -0.00008 -0.00008 0.00014 -0.00010 0.00016 -0.00142 -0.00166 -0.00140 -0.00083 0.00038 0.00065 0.00186 0.00113 -0.00013 -0.00095 -0.00095 -0.00080 0.00044 0.00032 0.00036 0.00050 0.00038 0.00042 0.00058 0.00046 0.00050 0.00078 0.00089 0.00210 0.00221 0.00013 0.00012 0.00002 0.00001 -0.00018 -0.00080 -0.00007 -0.00069 0.00010 0.00003 0.00011 0.00004 0.00000 -0.00007 0.00061 0.00054 -0.00017 -0.00010 -0.00013 -0.00006 0.00012 0.00018 0.00008 0.00014 0.00032 0.00028 0.00031 0.00036 0.00032 0.00035 0.00004 -0.00056 -0.00013 -0.00012 0.00029 -0.00005 0.00005 -0.00002 0.00023 -0.00004 0.00005 0.00003 0.00018 -0.00003 0.00000 0.00003 -0.00003 0.00010 0.00001 0.00011 0.00010 0.00008 0.00001 0.00004 0.00004 0.00023 0.00090 -0.00023 0.00013 -0.00002 0.00007 0.00034 0.00001 -0.00013 -0.00024 -0.00007 -0.00023 0.00029 -0.00016 0.00020 0.00005 -0.00006 0.00014 -0.00016 0.00003 0.00007 -0.00010 0.00004 0.00009 -0.00013 0.00000 -0.00026 0.00023 -0.00016 0.00003 0.00013 0.00011 -0.00004 -0.00007 0.00011 -0.00005 -0.00006 -0.00023 -0.00017 0.00012 0.00023 0.00009 -0.00001 -0.00013 -0.00017 -0.00015 0.00151 0.00148 0.00149 -0.00046 0.00019 -0.00251 -0.00186 0.00087 0.00019 -0.00092 -0.00087 -0.00082 0.00067 0.00078 0.00063 0.00075 0.00086 0.00070 0.00034 0.00045 0.00030 0.00245 0.00240 0.00317 0.00311 -0.00004 -0.00021 0.00001 -0.00016 -0.00009 0.00079 -0.00015 0.00073 0.00000 0.00024 0.00017 0.00041 0.00028 0.00041 -0.00060 -0.00047 0.00013 -0.00011 -0.00002 -0.00026 -0.00027 -0.00039 -0.00012 -0.00025 -0.00409 -0.00408 -0.00413 -0.00423 -0.00422 -0.00428 0.00012 0.00000 -0.00002 -0.00026 0.00012 -0.00010 0.00004 -0.00001 0.00014 -0.00002 0.00004 0.00004 0.00010 0.00006 0.00001 0.00009 -0.00002 0.00010 0.00005 0.00005 0.00007 0.00006 0.00004 0.00007 0.00006 -0.00009 0.00071 -0.00049 0.00019 0.00012 0.00000 0.00014 0.00018 -0.00012 -0.00028 -0.00002 -0.00054 0.00053 -0.00006 0.00004 0.00001 -0.00003 0.00023 -0.00020 0.00013 -0.00012 -0.00001 0.00001 0.00020 -0.00021 -0.00003 -0.00029 0.00031 -0.00010 0.00001 0.00009 0.00006 -0.00003 -0.00003 0.00008 -0.00004 -0.00004 -0.00010 -0.00005 0.00017 0.00006 0.00001 -0.00009 0.00002 -0.00026 0.00001 0.00010 -0.00017 0.00009 -0.00131 0.00055 -0.00180 0.00006 0.00202 0.00009 -0.00187 -0.00183 -0.00162 0.00109 0.00109 0.00098 0.00124 0.00124 0.00112 0.00092 0.00092 0.00080 0.00323 0.00329 0.00526 0.00532 0.00009 -0.00009 0.00003 -0.00015 -0.00027 -0.00001 -0.00021 0.00005 0.00009 0.00027 0.00028 0.00045 0.00028 0.00034 0.00001 0.00007 -0.00004 -0.00021 -0.00014 -0.00032 -0.00015 -0.00021 -0.00004 -0.00011 -0.00377 -0.00380 -0.00382 -0.00387 -0.00390 -0.00393 2.80280 2.66073 1.92544 2.50175 2.83598 2.97547 2.09641 2.08678 2.79816 2.09153 2.08649 2.68292 2.68145 2.65948 2.06845 2.66791 2.07194 2.68633 2.67952 2.86932 2.07293 2.07271 2.08659 2.08710 2.09330 1.90344 2.12422 2.14177 1.86123 1.76061 1.94193 1.94972 1.95305 1.96352 1.89368 2.01000 2.11595 2.15704 1.86463 1.89587 1.91996 1.94085 1.96469 1.87719 2.08105 2.13092 2.07121 2.10293 2.06034 2.11990 2.10300 2.10150 2.07799 2.05865 2.11079 2.11365 2.11618 2.08537 2.08164 2.11429 2.08583 2.08303 1.94811 1.94597 1.93702 1.88619 1.87273 1.87026 0.19566 -1.87848 2.28539 2.85420 0.78007 -1.33925 -0.13449 3.02734 -2.78719 0.37464 -0.00408 3.11674 0.13134 -1.96390 2.26888 -0.19615 1.86994 -2.30543 1.86992 -2.34718 -0.23936 -2.27596 -0.20986 1.89796 -2.91506 0.23167 0.24853 -2.88793 3.13633 -0.01223 -0.01022 3.12441 -3.13658 0.04543 0.01012 -3.09105 -0.00108 3.14010 -3.13547 0.00571 0.00130 -3.13155 3.10301 -0.02984 0.01233 -3.12885 -3.11487 0.02713 -0.01242 3.12044 3.11476 -0.03557 -2.69470 -0.58327 1.50034 0.46174 2.57317 -1.62641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000029 0.007286 0.002169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.039035e-06 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 1 1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 3 4 17 4 5 5 13 14 6 15 16 7 8 10 18 11 19 10 11 12 20 21 22 23 24 1.4831 1.408 1.0189 1.324 1.5007 1.5746 1.1094 1.1043 1.4806 1.1068 1.1041 1.4197 1.4189 1.4073 1.0946 1.4118 1.0964 1.4215 1.4179 1.5184 1.0969 1.0968 1.1042 1.1044 1.1077 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 3 3 4 4 1 1 1 5 5 13 1 1 2 2 2 2 3 3 15 4 4 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 9 9 9 22 22 23 1 1 1 2 3 3 3 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 12 12 12 4 17 17 5 5 13 14 13 14 14 2 6 6 3 15 16 15 16 16 7 8 8 10 18 18 11 19 19 11 12 12 9 20 20 9 21 21 22 23 24 23 24 24 109.0644 121.6686 122.7424 106.6293 100.8687 111.2646 111.7026 111.8909 112.5081 108.5158 115.166 121.2658 123.5592 106.8388 108.6227 110.0046 111.2046 112.5549 107.5667 119.2276 122.0997 118.6721 120.4886 118.0372 121.473 120.4946 120.4235 119.0426 117.9578 120.9386 121.0983 121.2446 119.4846 119.2708 121.1357 119.5113 119.3512 111.6243 111.4984 110.9733 108.0676 107.2993 107.1634 -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|-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 = 0.0001|-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 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 4 4 4 17 17 17 3 3 17 17 5 5 4 4 4 1 1 1 13 13 13 14 14 14 1 1 2 2 4 4 8 8 4 4 7 7 6 6 18 18 6 6 19 19 11 11 12 12 10 10 12 12 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 5 13 14 5 13 14 2 6 2 6 1 6 3 15 16 2 15 16 2 15 16 2 15 16 7 8 7 8 10 18 10 18 11 19 11 19 9 20 9 20 9 21 9 21 7 20 7 20 8 21 8 21 22 23 24 22 23 11.2094 -107.6139 130.9428 163.5278 44.7045 -76.7389 -7.6303 173.4226 -159.5911 21.4618 -0.3493 178.5706 7.6325 -112.4184 130.0897 -11.3014 107.0768 -132.1471 107.0675 -134.5543 -13.7782 -130.4552 -12.0769 108.6991 -167.2057 13.0851 13.938 -165.7712 179.6933 -0.6955 -0.5875 179.0237 -179.697 2.6037 0.5922 -177.107 -0.0676 179.8987 -179.6652 0.3011 0.0584 -179.4443 177.7891 -1.7135 0.7087 -179.2577 -178.4608 1.5729 -0.7031 178.8002 178.4649 -2.0317 -154.179 -33.2013 86.1821 26.6777 147.6554 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:12,10,11,7,8,3,5,9,6,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:24NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s4;s6;s6;;s7s9;s8s9;s9;s3;s3;s5;s5;s1;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333406 0.000000 1.502673 2.431515 0.000000 1.455914 1.308782 2.357196 0.000000 2.413160 1.486430 1.558255 2.278876 0.000000 2.524841 2.476107 3.756068 1.471967 3.715203 0.000000 3.748140 3.008316 4.794214 2.486992 4.420796 1.404938 0.000000 2.975398 3.663694 4.414380 2.499301 4.722969 1.404509 2.429731 0.000000 5.155002 5.149820 6.517942 4.279740 6.496809 2.807816 2.428116 2.428624 0.000000 4.905622 4.379546 6.088096 3.768337 5.801048 2.425531 1.394739 2.800524 1.404568 0.000000 4.344468 4.852016 5.793848 3.776030 6.033744 2.424792 2.799965 1.394438 1.405190 2.426809 0.000000 6.611885 6.619024 7.998744 5.773181 7.984589 4.301260 3.795418 3.796153 1.493522 2.513223 2.514377 0.000000 2.182470 3.198401 1.103261 3.117617 2.227106 4.439490 5.377858 5.114944 7.129950 6.660247 6.450108 8.588297 0.000000 2.123048 3.188445 1.108722 3.113205 2.219776 4.441072 5.599715 4.874888 7.138267 6.845336 6.266633 8.601754 1.789448 0.000000 3.154707 2.125203 2.223466 3.022792 1.108605 4.387564 5.108135 5.297311 7.107566 6.452325 6.602208 8.580286 2.987100 2.378605 0.000000 3.212129 2.128940 2.236264 3.032837 1.106960 4.391822 4.863586 5.530047 7.105144 6.256696 6.786791 8.572777 2.412424 2.990591 1.785474 0.000000 1.017659 3.121210 2.137566 2.106624 3.219816 2.790401 3.947787 3.051582 5.126707 4.974472 4.299082 6.518035 2.364620 2.778363 4.070523 3.822062 0.000000 4.048690 2.755057 4.802273 2.693325 4.141095 2.164766 1.092619 3.418237 3.419812 2.162348 3.892464 4.674050 5.311310 5.696143 4.838325 4.372003 4.326274 0.000000 2.680667 3.923192 4.109406 2.717580 4.701264 2.166257 3.419128 1.091751 3.417933 3.892166 2.158864 4.671800 4.832747 4.358498 5.191638 5.610274 2.755832 4.319214 0.000000 5.848065 5.061710 6.936049 4.637644 6.500789 3.409890 2.152123 3.888780 2.164952 1.088270 3.414946 2.723717 7.459950 7.748551 7.147877 6.831837 5.914304 2.484088 4.980390 0.000000 4.997529 5.777973 6.473109 4.649344 6.867912 3.409280 3.888045 2.152118 2.164764 3.414304 1.088099 2.724300 7.124925 6.823098 7.387919 7.680106 4.883418 4.980503 2.480031 4.316582 0.000000 7.008840 7.184182 8.434264 6.281066 8.509349 4.832220 4.563914 4.058528 2.165644 3.399288 2.683579 1.098351 9.084050 8.921275 9.028208 9.196313 6.936864 5.515108 4.757551 3.727227 2.477815 0.000000 7.275996 6.952213 8.584736 6.275158 8.385723 4.830132 4.065246 4.553963 2.163913 2.695300 3.386825 1.098668 9.201037 9.222682 8.937402 8.917277 7.268671 4.772701 5.498269 2.504042 3.707063 1.764599 0.000000 6.969672 7.151415 8.376605 6.238984 8.465520 4.793986 4.276045 4.297107 2.145424 3.022791 3.053141 1.100492 8.847836 9.037495 9.161585 8.982968 6.721366 5.109879 5.138031 3.126323 3.177393 1.769010 1.768989 0.000000 3.1878748 0.4644358 0.4170399 -9.91243 -9.91173 -9.90212 -9.89970 -9.89895 -9.89792 -9.88822 -0.88933 -0.78654 -0.77448 -0.71772 -0.67785 -0.67184 -0.62173 -0.56176 -0.54606 -0.53913 -0.49986 -0.47968 -0.42873 -0.41752 -0.41685 -0.39824 -0.37743 -0.37442 -0.36859 -0.36292 -0.34417 -0.33890 -0.33171 -0.32100 -0.30272 -0.29640 -0.28388 -0.22786 -0.21366 -0.20237 -0.17790 -0.05380 -0.03420 0.01761 0.06178 0.08686 0.09963 0.10146 0.10667 0.11498 0.12004 0.14197 0.14341 0.15680 0.16185 0.16690 0.16864 0.17814 0.18521 0.19863 0.21227 0.22925 0.23237 0.24216 0.24813 0.25460 0.25928 0.26902 0.27538 0.29108 0.30552 0.31451 0.33159 0.33946 0.34452 0.35305 0.35525 0.36669 0.37587 0.38783 0.39379 0.39814 0.40287 0.40789 0.42944 0.43204 0.43450 0.43896 0.46418 0.49093 0.49901 0.51698 0.53560 0.55465 0.56916 0.58005 0.62153 0.63471 0.65601 0.66378 0.68362 0.71463 0.75678 0.77313 0.78218 0.81663 0.87392 0.89467 0.92145 0.94025 0.95120 0.96863 0.97891 0.99559 1.01728 1.02890 1.04808 1.07523 1.08990 1.09243 1.16669 1.17343 1.17972 1.23763 1.29461 1.30266 1.35896 1.36691 1.46912 1.57082 22.30044 22.51815 22.52574 22.58151 22.59205 22.62207 22.65922 22.69677 22.72950 22.80582 31.48399 31.58754 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 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 -14.00525 -13.97042 -9.95730 -9.92775 -9.91754 -9.91243 -9.91173 -9.90212 -9.89970 -9.89895 -9.89792 -9.88822 -0.88933 -0.78654 -0.77448 -0.71772 -0.67785 -0.67184 -0.62173 -0.56176 -0.54606 -0.53913 -0.49986 -0.47968 -0.42873 -0.41752 -0.41685 -0.39824 -0.37743 -0.37442 -0.36859 -0.36292 -0.34417 -0.33890 -0.33171 -0.32100 -0.30272 -0.29640 -0.28388 -0.22786 -0.21366 -0.20237 -0.17790 -0.05380 -0.03420 0.01761 0.06178 0.08686 0.09963 0.10146 0.10667 0.11498 0.12004 0.14197 0.14341 0.15680 0.16185 0.16690 0.16864 0.17814 0.18521 0.19863 0.21227 0.22925 0.23237 0.24216 0.24813 0.25460 0.25928 0.26902 0.27538 0.29108 0.30552 0.31451 0.33159 0.33946 0.34452 0.35305 0.35525 0.36669 0.37587 0.38783 0.39379 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-0.08940 -0.14704 0.03207 -0.36111 -0.61629 0.17698 -0.03757 0.02248 -0.04049 0.10489 -0.07913 0.03591 -0.02942 0.00621 -0.08322 -0.00227 -0.08454 0.01607 -0.00109 -0.01075 -0.00850 0.00712 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15939 0.83091 0.83834 0.77287 0.91081 1.05011 1.07908 0.12608 0.30796 0.32395 1.15982 0.83028 0.88544 0.77011 0.89788 1.07568 0.92462 -0.02554 0.29676 0.27965 1.17435 0.81425 0.73378 0.62501 0.78875 0.89291 0.94471 0.08075 0.13778 0.23724 1.17451 0.81385 0.78309 0.34779 0.92521 0.81515 0.79114 -0.03314 0.10742 0.21165 1.17435 0.81420 0.73773 0.63947 0.82682 0.86849 0.94021 0.10822 0.13345 0.23263 1.17430 0.81391 0.75607 0.41580 0.89815 0.92769 0.80620 -0.10816 -0.21532 0.18274 1.17437 0.81397 0.75470 0.54850 0.93532 0.92929 0.75594 0.08359 0.15688 0.21968 1.17436 0.81398 0.75226 0.54497 0.93543 0.92563 0.76480 0.07897 0.15905 0.23165 1.17440 0.81403 0.76203 0.35551 0.91186 0.91593 0.75977 -0.12807 -0.20788 0.17362 1.17436 0.81403 0.75140 0.53828 0.93072 0.92284 0.77855 0.09567 0.14655 0.24386 1.17436 0.81403 0.75139 0.53484 0.92896 0.92131 0.78156 0.09707 0.15556 0.24213 1.17416 0.81430 0.72470 0.72236 0.88396 0.93774 0.92848 0.14627 0.25451 0.23434 0.51684 0.26131 0.51483 0.25215 0.51240 0.25467 0.51386 0.26244 0.50291 0.21709 0.51364 0.22093 0.51575 0.21872 0.51968 0.24251 0.51996 0.24258 0.51265 0.26003 0.51221 0.25936 0.50948 0.25382 0.1714 -1.7239 1.9727 2.6254 -55.2874 -70.4158 -72.5125 3.1673 -3.2327 1.2996 10.7845 -4.3439 -6.4406 3.1673 -3.2327 1.2996 -14.9642 4.3775 13.4793 13.3062 -1.2644 8.8661 -8.7986 -1.9411 9.2675 4.0591 -2735.9138 -457.6149 -133.5742 -8.4218 -14.4360 0.1167 4.8428 -10.7247 -12.6836 -566.6379 -511.4524 -100.3212 3.4714 -19.6669 1.5925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:12,10,11,7,8,3,5,9,6,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:24NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s4;s6;s6;;s7s9;s8s9;s9;s3;s3;s5;s5;s1;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306714 0.000000 1.483117 2.469896 0.000000 1.407997 1.324008 2.355047 0.000000 2.357902 1.500671 1.574603 2.267648 0.000000 2.517693 2.472390 3.764565 1.480648 3.708393 0.000000 3.785312 2.922747 4.829768 2.502152 4.386754 1.419723 0.000000 2.978050 3.746136 4.436917 2.537407 4.774772 1.418909 2.441716 0.000000 5.231933 5.181672 6.588940 4.345290 6.539875 2.864956 2.465037 2.464464 0.000000 4.962707 4.325898 6.136889 3.799354 5.786115 2.454291 1.407305 2.814744 1.421492 0.000000 4.384683 4.921705 5.838169 3.826674 6.088691 2.457513 2.816671 1.411752 1.417912 2.433307 0.000000 6.720230 6.670857 8.095803 5.863244 8.050197 4.383054 3.856611 3.858612 1.518352 2.558379 2.557310 0.000000 2.150282 3.140235 1.109351 3.028698 2.238879 4.343812 5.352287 4.982137 7.082158 6.632339 6.342671 8.561393 0.000000 2.151823 3.304566 1.104282 3.184656 2.242787 4.537885 5.681803 5.039551 7.312911 6.957121 6.449488 8.808186 1.796708 0.000000 3.025232 2.130217 2.228252 2.951403 1.106804 4.313593 4.957583 5.330618 7.080662 6.328159 6.627576 8.577342 3.052847 2.407393 0.000000 3.215968 2.145853 2.243233 3.078366 1.104100 4.447605 4.934440 5.600409 7.208333 6.335888 6.869529 8.696052 2.424222 2.933913 1.783733 0.000000 1.018912 3.233666 2.196487 2.138343 3.327790 2.785129 4.143017 2.790792 5.159726 5.137466 4.133317 6.575252 2.530746 2.698879 4.013674 4.094706 0.000000 4.066613 2.569910 4.817802 2.677152 4.050288 2.162079 1.094570 3.424413 3.463343 2.187935 3.911016 4.744721 5.312206 5.716047 4.594488 4.423935 4.616802 0.000000 2.675213 4.078314 4.144952 2.778596 4.807668 2.188855 3.442175 1.096434 3.447335 3.910423 2.167508 4.724035 4.685644 4.570658 5.318944 5.701795 2.231934 4.336368 0.000000 5.918553 4.977448 6.993409 4.669922 6.470404 3.443901 2.168706 3.911624 2.179127 1.096909 3.429076 2.760300 7.463815 7.848353 6.984523 6.912802 6.157890 2.518758 5.007206 0.000000 5.037524 5.880061 6.519535 4.707696 6.945577 3.446702 3.913384 2.172898 2.176696 3.430050 1.096798 2.761572 6.999708 7.030148 7.459941 7.767094 4.616372 5.007636 2.484472 4.339294 0.000000 7.077458 7.282268 8.511257 6.367948 8.595899 4.905980 4.622145 4.109606 2.181788 3.442081 2.713575 1.104157 9.019986 9.124218 9.067873 9.329647 6.842284 5.584806 4.791456 3.770137 2.495848 0.000000 7.354376 6.993879 8.666913 6.354321 8.437500 4.902843 4.120568 4.606370 2.180408 2.736605 3.418995 1.104407 9.185917 9.389711 8.894370 9.052152 7.333593 4.843575 5.540604 2.540829 3.735953 1.787531 0.000000 7.138186 7.148123 8.494671 6.326904 8.506723 4.876396 4.331726 4.368381 2.176320 3.063960 3.111477 1.107694 8.831777 9.275281 9.141229 9.064554 6.913647 5.170502 5.207066 3.154840 3.242090 1.781443 1.780088 0.000000 3.1784527 0.4600950 0.4071724 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4347 LenP2D= 15112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.81D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.883951155358 -496.933554965440 -0.049603810083 -497.017985209478 -0.084430244038 -496.640649958452 0.377335251026 -497.036008453879 -0.395358495427 -497.078126025044 -0.042117571165 -497.078949940628 -0.000823915584 -497.079047245028 -0.000097304400 -497.079052659108 -0.000005414080 -497.079100736550 -0.000048077442 -497.079100506743 0.000000229807 -497.079100894555 -0.000000387812 -497.079100895422 -0.000000000867 -497.079100920509 -0.000000025087 -497.079100920904 -0.000000000396 -497.079100920922 -0.000000000017 -497.079100920927 -0.000000000005 -497.079100921 17 4.948705209066e+02 -2.443576667242e+03 8.076130401075e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.74184919e-02 -6.78237372e-01 7.76125365e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001138605 0.020032113 -0.002057056 0.004747504 0.013022048 -0.003279103 -0.004599903 -0.015004801 -0.007633862 -0.011845083 -0.016936682 0.003781295 -0.000112827 0.002555514 -0.002123973 -0.012218780 0.002604735 -0.001090087 -0.003640506 0.010055621 0.002043240 -0.005776702 -0.010146792 0.000830376 0.007364663 -0.001136808 -0.001709459 -0.000494663 0.003587027 0.000284018 0.002022840 -0.002402403 -0.000792529 0.012399326 0.000021574 -0.000067962 0.001805502 -0.000554509 0.002666059 -0.001834206 0.002555788 0.002698499 0.001044331 -0.000269245 0.002257326 0.000168631 0.000262891 -0.000771800 0.006091081 -0.006802261 0.003944698 -0.002637503 0.000152977 0.000024425 -0.002488300 -0.001096193 -0.000573061 0.003525270 0.004090386 0.000917845 0.003528403 -0.004068711 -0.001535944 0.000571417 -0.003732687 -0.001927438 0.000762127 0.004082954 -0.000115287 0.002755984 -0.000872536 0.004229779 0.020032113 0.005635670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.086074695821 -497.086095206866 -0.000020511045 -497.086094656792 0.000000550074 -497.086095360462 -0.000000703670 -497.086095383952 -0.000000023490 -497.086095390549 -0.000000006597 -497.086095390734 -0.000000000185 -497.086095390756 -0.000000000022 -497.086095390767 -0.000000000011 -497.086095391 9 4.945333684509e+02 -2.436457598696e+03 8.042415178325e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 402653184 MDV= 348068631 LenX= 348068631 LenY= 348047454 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= 10440 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 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 -14.009643 -13.964509 -9.958978 -9.933134 -9.916946 -9.915894 -9.915733 -9.909011 -9.903972 -9.901019 -9.899884 -9.893052 -0.891583 -0.779519 -0.771593 -0.713533 -0.672978 -0.669861 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2.261746 1.677373 2.394796 2.038073 2.116978 1.963880 2.304935 2.086105 2.100744 3.302799 2.339200 2.695749 2.106740 2.231917 2.242100 2.285505 2.235825 2.736215 2.676737 3.134329 2.935681 2.973652 3.011031 2.969509 2.845843 2.832364 2.646502 2.945681 2.518509 2.702843 2.713789 2.694911 2.660342 2.819082 2.628315 2.705338 2.610975 2.730732 3.907628 2.752133 2.919834 4.071299 57.412368 57.414468 57.410951 57.407843 57.405779 57.380806 57.387897 57.390682 57.397579 57.381441 80.071875 80.069317 4.945333684509D+02 PT764.100S Wed Jan 3 11:25:01 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N C C C C C C C C C C H H H H H H H H H H H H -0.399509 -0.094685 -0.429525 0.063334 -0.475570 0.348621 -0.372243 -0.381099 0.468792 -0.396269 -0.401214 -0.820810 0.221846 0.233025 0.232931 0.223692 0.279998 0.265429 0.265535 0.237813 0.237455 0.227323 0.228428 0.236703 0.00000 -9.91589 -9.91573 -9.90901 -9.90397 -9.90102 -9.89988 -9.89305 -0.89158 -0.77952 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22.52884 22.57721 22.59073 22.61788 22.64802 22.69416 22.71639 22.79013 31.48855 31.60055 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 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 -14.00964 -13.96451 -9.95898 -9.93313 -9.91695 -9.91589 -9.91573 -9.90901 -9.90397 -9.90102 -9.89988 -9.89305 -0.89158 -0.77952 -0.77159 -0.71353 -0.67298 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15917 0.83115 0.82124 0.73347 0.92615 0.97962 1.19410 0.12589 0.19837 0.47659 1.15986 0.83024 0.88645 0.78016 0.88574 1.07717 0.92066 -0.00279 0.29393 0.29606 1.17436 0.81425 0.73426 0.62369 0.78652 0.88591 0.94700 0.07574 0.13154 0.21721 1.17448 0.81392 0.78312 0.30134 0.92087 0.83361 0.78598 -0.05457 0.10621 0.20407 1.17436 0.81419 0.73688 0.64592 0.82810 0.85111 0.94767 0.11187 0.13045 0.23683 1.17434 0.81392 0.75537 0.44197 0.89340 0.92531 0.79438 -0.09253 -0.26562 0.20510 1.17439 0.81399 0.75477 0.56319 0.92974 0.93800 0.73982 0.07207 0.16077 0.22014 1.17438 0.81403 0.75013 0.54820 0.92460 0.92164 0.76626 0.09051 0.12430 0.25309 1.17444 0.81406 0.76037 0.38406 0.90072 0.91424 0.74897 -0.12226 -0.21874 0.19777 1.17439 0.81405 0.75056 0.55589 0.92397 0.92308 0.76612 0.08515 0.13452 0.25345 1.17439 0.81405 0.75076 0.54973 0.91827 0.92253 0.77158 0.10327 0.14763 0.25067 1.17420 0.81433 0.72363 0.72977 0.87164 0.93477 0.92465 0.14775 0.25298 0.23324 0.51555 0.26591 0.51610 0.25693 0.51367 0.25793 0.51464 0.25808 0.49651 0.21345 0.51046 0.21287 0.51755 0.26358 0.51598 0.25342 0.51647 0.25457 0.51027 0.26511 0.50961 0.26310 0.50660 0.25722 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.445757 -0.127490 -0.390480 0.130977 -0.477390 0.354372 -0.366890 -0.367134 0.446359 -0.381178 -0.402875 -0.806932 0.218533 0.226973 0.228403 0.227277 0.290041 0.276663 0.218865 0.230603 0.228969 0.224619 0.227288 0.236183 0.00000 6.47392644e-02 -1.05892651e+00 4.01435866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1646 -2.6915 1.0203 2.8831 -55.4539 -67.8317 -74.5717 5.2487 -1.4760 0.2345 10.4986 -1.8793 -8.6193 5.2487 -1.4760 0.2345 -11.9386 -8.3427 7.3408 9.4147 -4.9523 5.5450 -6.4676 1.4867 5.1853 3.4537 -2782.1508 -464.6120 -109.5224 3.6615 -3.4816 23.8849 -1.3982 -1.8631 -9.6260 -570.3237 -525.5504 -107.0060 0.5694 -14.4602 -2.4107 0 -497.0860954 6.419E-9 5.673E-5 7.8054159,-1.3972053,-6.4082106,3.9022737,-1.0973526,0.1743636 C01 [X(C10H12N2)] 0.0647393 -1.0589265 0.4014359 @ 0.000009751 0.000016276 -0.000065870 0.000087730 -0.000002563 -0.000193649 0.000062067 -0.000028840 0.000023922 -0.000200481 -0.000020649 0.000282850 -0.000034960 0.000009322 -0.000021198 -0.000008316 0.000008273 -0.000027877 0.000016230 0.000001325 0.000014536 0.000074891 -0.000100571 -0.000005771 0.000038049 -0.000033774 -0.000008179 -0.000066533 -0.000007972 0.000025343 -0.000044310 0.000064319 -0.000025305 0.000073211 -0.000003794 0.000006607 0.000001034 -0.000028316 -0.000011817 -0.000005065 0.000009837 0.000002974 -0.000008286 -0.000004663 0.000028639 0.000001902 0.000028509 -0.000002224 0.000057615 0.000038727 -0.000023257 0.000005782 0.000010149 -0.000009081 -0.000037574 0.000022175 -0.000018553 0.000012897 0.000024021 0.000006606 0.000011476 -0.000021904 0.000003673 -0.000027400 -0.000029740 0.000027992 -0.000016711 0.000010989 -0.000023009 -0.000003001 0.000038862 0.000012648 148.12040000000002 AuxInfo=1/0/N:12,10,11,7,8,3,5,9,6,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:24NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s4;s6;s6;;s7s9;s8s9;s9;s3;s3;s5;s5;s1;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000231469 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:12,10,11,7,8,3,5,9,6,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:24NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s4;s6;s6;;s7s9;s8s9;s9;s3;s3;s5;s5;s1;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12454.inp" -scrdir="/scratch/" chk=000231469-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 000231469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 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 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 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 (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| 0.000285 0.000056 0.165656 0.035304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.432714e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 640.5966027656 144 336 144 43 43 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 24 24 24 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 0 148.12040000000002 AuxInfo=1/0/N:12,10,11,7,8,3,5,9,6,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:24NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s4;s6;s6;;s7s9;s8s9;s9;s3;s3;s5;s5;s1;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306714 0.000000 1.483117 2.469897 0.000000 1.407997 1.324008 2.355048 0.000000 2.357901 1.500671 1.574602 2.267647 0.000000 2.517693 2.472390 3.764566 1.480648 3.708392 0.000000 3.785312 2.922747 4.829768 2.502152 4.386754 1.419723 0.000000 2.978050 3.746137 4.436917 2.537407 4.774772 1.418909 2.441717 0.000000 5.231933 5.181672 6.588940 4.345290 6.539875 2.864956 2.465038 2.464464 0.000000 4.962707 4.325898 6.136890 3.799354 5.786114 2.454291 1.407305 2.814745 1.421492 0.000000 4.384683 4.921705 5.838170 3.826674 6.088691 2.457513 2.816671 1.411752 1.417912 2.433307 0.000000 6.720231 6.670857 8.095803 5.863245 8.050197 4.383054 3.856612 3.858613 1.518353 2.558380 2.557311 0.000000 2.150282 3.140235 1.109351 3.028699 2.238879 4.343812 5.352287 4.982137 7.082158 6.632339 6.342672 8.561394 0.000000 2.151823 3.304566 1.104282 3.184656 2.242786 4.537885 5.681803 5.039550 7.312910 6.957120 6.449489 8.808187 1.796707 0.000000 3.025232 2.130218 2.228253 2.951403 1.106805 4.313594 4.957583 5.330618 7.080662 6.328159 6.627577 8.577343 3.052847 2.407393 0.000000 3.215967 2.145853 2.243232 3.078366 1.104100 4.447606 4.934440 5.600409 7.208333 6.335888 6.869529 8.696053 2.424222 2.933913 1.783734 0.000000 1.018913 3.233666 2.196488 2.138343 3.327789 2.785129 4.143017 2.790791 5.159725 5.137466 4.133317 6.575252 2.530746 2.698879 4.013675 4.094706 0.000000 4.066613 2.569910 4.817802 2.677152 4.050288 2.162080 1.094570 3.424413 3.463343 2.187935 3.911017 4.744722 5.312206 5.716047 4.594488 4.423935 4.616802 0.000000 2.675214 4.078314 4.144953 2.778596 4.807667 2.188854 3.442175 1.096433 3.447335 3.910422 2.167508 4.724035 4.685644 4.570658 5.318944 5.701795 2.231933 4.336368 0.000000 5.918554 4.977448 6.993409 4.669923 6.470404 3.443902 2.168707 3.911624 2.179128 1.096909 3.429076 2.760300 7.463816 7.848353 6.984524 6.912803 6.157890 2.518758 5.007206 0.000000 5.037525 5.880061 6.519536 4.707697 6.945577 3.446702 3.913384 2.172898 2.176696 3.430050 1.096798 2.761572 6.999708 7.030149 7.459942 7.767094 4.616372 5.007636 2.484473 4.339294 0.000000 7.077458 7.282268 8.511257 6.367948 8.595899 4.905980 4.622145 4.109606 2.181787 3.442081 2.713574 1.104157 9.019985 9.124218 9.067873 9.329647 6.842283 5.584806 4.791456 3.770136 2.495848 0.000000 7.354376 6.993879 8.666913 6.354321 8.437499 4.902843 4.120568 4.606370 2.180408 2.736605 3.418995 1.104407 9.185917 9.389711 8.894371 9.052153 7.333593 4.843576 5.540604 2.540829 3.735952 1.787531 0.000000 7.138186 7.148123 8.494672 6.326904 8.506723 4.876396 4.331726 4.368382 2.176320 3.063960 3.111477 1.107694 8.831777 9.275281 9.141230 9.064554 6.913647 5.170502 5.207065 3.154840 3.242090 1.781443 1.780088 0.000000 C10H12N2 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 0 148.12040000000002 AuxInfo=1/0/N:12,10,11,7,8,3,5,9,6,4,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:24NN2CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s4;s6;s6;;s7s9;s8s9;s9;s3;s3;s5;s5;s1;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.1784529 0.4600950 0.4071723 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= 4656 NPrTT= 23724 LenC2= 4347 LenP2D= 15112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.81D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.896132604867 -496.929147197316 -0.033014592449 -497.002558029352 -0.073410832036 -496.762787027117 0.239771002235 -497.067910175950 -0.305123148833 -497.084907359612 -0.016997183662 -497.085948390414 -0.001041030802 -497.085991784053 -0.000043393639 -497.086003732511 -0.000011948458 -497.086100290436 -0.000096557926 -497.086100232129 0.000000058307 -497.086100461117 -0.000000228988 -497.086100577498 -0.000000116381 -497.086100607598 -0.000000030101 -497.086100608309 -0.000000000711 -497.086100608369 -0.000000000060 -497.086100608379 -0.000000000011 -497.086100608 17 4.945333205767e+02 -2.436457517613e+03 8.042414936620e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033415. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.79D-15 1.33D-09 XBig12= 3.56D+02 1.25D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.79D-15 1.33D-09 XBig12= 9.76D+01 2.38D+00. 72 vectors produced by pass 2 Test12= 5.79D-15 1.33D-09 XBig12= 3.36D-01 6.70D-02. 72 vectors produced by pass 3 Test12= 5.79D-15 1.33D-09 XBig12= 7.47D-05 1.07D-03. 45 vectors produced by pass 4 Test12= 5.79D-15 1.33D-09 XBig12= 1.36D-08 9.46D-06. 3 vectors produced by pass 5 Test12= 5.79D-15 1.33D-09 XBig12= 6.62D-13 6.36D-08. 1 vectors produced by pass 6 Test12= 5.79D-15 1.33D-09 XBig12= 3.59D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.566 -4.212 118.603 -1.683 -0.929 63.545 308.805 -23.709 266.823 -6.141 -2.422 99.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT821S Wed Jan 3 11:28:42 2018 -14.00965 -13.96451 -9.95898 -9.93314 -9.91695 -9.91589 -9.91573 -9.90901 -9.90397 -9.90102 -9.89988 -9.89305 -0.89158 -0.77952 -0.77159 -0.71353 -0.67298 -0.66986 -0.61963 -0.56363 -0.54302 -0.53786 -0.50632 -0.48642 -0.42685 -0.41954 -0.41492 -0.40071 -0.37339 -0.37034 -0.36990 -0.35640 -0.33822 -0.33740 -0.33504 -0.32899 -0.30330 -0.29436 -0.28822 -0.22533 -0.21216 -0.20227 -0.17114 -0.05713 -0.03636 0.02666 0.05719 0.09042 0.09790 0.10225 0.10623 0.11094 0.11451 0.13941 0.14918 0.15496 0.15988 0.16176 0.16966 0.18185 0.18360 0.19921 0.21893 0.22111 0.23048 0.24311 0.24838 0.25413 0.25670 0.26713 0.27040 0.29341 0.29758 0.30802 0.33039 0.33585 0.34670 0.35652 0.35960 0.36036 0.36871 0.37210 0.38610 0.39384 0.39877 0.40751 0.41740 0.43045 0.43111 0.43565 0.47596 0.49069 0.49297 0.52406 0.52941 0.54549 0.54936 0.59020 0.60693 0.63191 0.64800 0.65667 0.67597 0.70793 0.75476 0.76657 0.78100 0.83578 0.87989 0.89233 0.92724 0.93683 0.95406 0.96705 0.98763 0.99996 1.03016 1.04611 1.06113 1.07153 1.08936 1.09158 1.16760 1.17554 1.19098 1.25275 1.28013 1.28774 1.36079 1.38778 1.46813 1.58539 22.29674 22.51748 22.52884 22.57721 22.59073 22.61788 22.64802 22.69416 22.71639 22.79013 31.48855 31.60055 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.445757 -0.127476 -0.390468 0.130938 -0.477389 0.354346 -0.366863 -0.367120 0.446328 -0.381148 -0.402860 -0.806923 0.218534 0.226975 0.228401 0.227282 0.290044 0.276658 0.218854 0.230597 0.228957 0.224617 0.227289 0.236183 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.155712 -0.127476 0.055041 0.130938 -0.021705 0.354346 -0.090205 -0.148266 0.446328 -0.150551 -0.173903 -0.118834 0.00000 -6.02111743e-02 1.04761862e+00 4.30777879e-01 1.89566378e+02 -4.21159540e+00 1.18603199e+02 -1.68313020e+00 -9.28539285e-01 6.35453345e+01 -15.4629 -9.1785 -4.3322 -0.0006 0.0006 0.0009 29.7811 49.6764 75.1493 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5564 49.6637 75.1305 125.2879 136.3870 188.4916 304.9783 311.0213 330.7455 380.5966 408.4269 443.2987 494.9064 598.8765 634.3664 653.5854 721.9876 731.7638 788.4518 830.0071 832.1147 858.8798 883.0107 939.1401 945.8396 954.7395 985.1797 993.6601 1011.5047 1029.0232 1047.1376 1078.5303 1098.2093 1123.4179 1166.6397 1192.4692 1209.0244 1223.5062 1262.6894 1277.4095 1308.1205 1324.7536 1367.9382 1396.9789 1405.3827 1434.0295 1466.5601 1470.8220 1473.2063 1499.1627 1513.4071 1564.1086 1591.9203 1626.9358 2962.0241 2974.2872 2993.1575 3035.4034 3055.5075 3057.9453 3084.8996 3116.7307 3124.0499 3140.9741 3163.5839 3582.0682 1.0318 3.1813 3.6098 2.7771 2.8393 3.4846 5.0926 3.4013 3.3774 1.4134 2.6573 2.9835 2.8468 5.1136 6.6882 4.2089 3.3326 3.3670 5.0814 1.5001 1.4147 1.2904 5.9541 3.3642 5.5794 1.3663 1.4290 1.3622 3.0589 3.3344 1.5683 1.6579 2.8151 1.3737 1.1382 1.1178 1.1042 3.0040 1.2722 1.6149 1.2794 1.7258 4.5901 1.2262 3.3831 2.2431 1.1276 1.0936 1.0581 1.1964 2.5047 5.9457 6.7278 6.3741 1.0651 1.0388 1.0656 1.0958 1.0947 1.1041 1.0998 1.0869 1.0896 1.0964 1.0953 1.0789 0.0005 0.0046 0.0120 0.0257 0.0311 0.0729 0.2791 0.1939 0.2177 0.1206 0.2612 0.3454 0.4108 1.0806 1.5858 1.0593 1.0235 1.0623 1.8612 0.6089 0.5771 0.5608 2.7353 1.7482 2.9409 0.7338 0.8172 0.7925 1.8440 2.0802 1.0132 1.1362 2.0004 1.0215 0.9127 0.9365 0.9510 2.6495 1.1951 1.5526 1.2899 1.7845 5.0607 1.4099 3.9369 2.7178 1.4289 1.3939 1.3530 1.5843 3.3800 8.5702 10.0454 9.9406 5.5056 5.4141 5.6249 5.9487 6.0217 6.0830 6.1666 6.2206 6.2656 6.3730 6.4588 8.1562 0.6004 5.5377 2.0704 1.0832 3.0121 3.6922 2.7032 12.4756 10.7693 110.4887 10.4092 13.6171 11.3739 1.6721 0.9419 18.0711 1.0151 10.8457 0.2110 40.4344 0.4197 10.0698 1.6638 3.1029 26.4254 2.1430 0.0150 2.9195 7.3419 8.2648 19.8930 0.2495 27.7617 9.3173 4.5078 11.5138 0.4691 0.1532 9.9735 65.8701 2.9434 18.0533 0.4961 9.7957 3.9251 132.9390 2.7001 14.6991 13.0425 12.5816 45.7738 30.5404 19.0532 22.5895 85.9276 37.4935 64.0705 43.5097 22.7681 53.8778 17.9601 14.9959 22.7769 21.7916 3.0806 10.6036 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.02 0.00 -0.01 -0.03 0.00 -0.03 0.02 0.00 0.01 0.02 0.01 0.01 -0.04 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.02 0.29 0.47 0.00 0.24 -0.52 -0.01 -0.60 0.02 -0.02 -0.01 0.15 0.02 0.02 -0.18 -0.02 -0.02 0.15 0.00 -0.01 -0.02 0.01 0.05 -0.13 0.00 -0.02 -0.01 0.00 0.00 0.13 0.01 -0.03 -0.16 0.00 0.01 0.01 0.00 0.02 0.15 0.01 -0.02 -0.15 0.00 0.02 0.02 -0.08 -0.22 0.20 0.01 0.11 0.29 -0.01 0.25 -0.17 0.04 -0.07 -0.26 -0.05 -0.12 0.35 -0.01 0.01 0.23 0.03 -0.06 -0.28 -0.01 0.03 0.27 0.02 -0.03 -0.26 0.01 0.07 0.10 -0.01 0.07 -0.06 0.01 -0.07 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