Gaussian 09 GINC-KIMIK2019 CBGUSER 000164851 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.0883 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10685.inp" -scrdir="/scratch/" chk=000164851.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000164851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 1 1 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 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 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 3 4 5 3 6 7 10 11 5 12 13 14 15 8 16 17 9 18 19 9 20 21 22 23 1.4542 1.4571 1.4571 1.4554 1.4626 1.4627 1.1001 1.0985 1.5007 1.0823 1.082 1.0825 1.0821 1.5216 1.0945 1.0976 1.5215 1.0979 1.0947 1.5256 1.0964 1.0946 1.0947 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 6 1 1 1 2 2 10 1 1 5 5 12 1 1 4 4 14 2 2 2 8 8 16 2 2 2 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 6 7 7 2 10 11 10 11 11 12 13 12 13 13 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 110.776 110.7371 112.4435 112.4471 105.0437 110.3943 114.2069 107.8978 110.599 107.4153 105.9774 118.7633 115.6364 118.4096 117.8944 115.4667 115.4525 120.0204 117.7812 118.5334 114.8373 102.92 112.1945 111.8683 111.5876 109.6222 108.5801 102.9678 111.8359 112.9377 109.5204 110.7653 108.701 105.1523 110.7966 111.5325 109.7574 111.7537 107.8638 105.171 111.5058 110.8478 111.7165 109.7471 107.8689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 3 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 12 12 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 10 11 2 10 11 12 13 14 15 1 10 11 1 10 11 8 16 17 8 16 17 9 18 19 9 18 19 14 15 14 15 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 178.6436 -55.9987 61.5389 -114.5254 10.8324 128.3699 -4.5327 -148.3846 148.3721 4.0518 -178.914 53.7081 -61.5112 62.7594 -64.6186 -179.8378 -164.8657 75.0498 -47.264 -42.2637 -162.3482 75.338 164.7324 47.238 -75.7621 42.1328 -75.3616 161.6383 -147.2561 -1.4802 -0.173 145.6029 25.2274 -93.293 146.5343 145.7293 27.2089 -92.9638 -93.9487 147.5309 27.3582 -24.8765 -146.1352 93.6688 94.2406 -27.0181 -147.214 -145.8758 92.8655 -27.3305 -0.2152 120.9056 -119.4976 119.0016 -119.8776 -0.2808 -121.3774 -0.2566 119.3402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3306 LenP2D= 11899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.47D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00463 0.00605 0.00973 0.02051 0.02516 0.02609 0.03420 0.03694 0.04304 0.04497 0.04573 0.04984 0.05146 0.05191 0.05572 0.05637 0.06032 0.06127 0.06255 0.06987 0.07134 0.07276 0.08256 0.08383 0.09300 0.09652 0.09909 0.11541 0.12229 0.12275 0.13232 0.14186 0.15583 0.16393 0.18078 0.20143 0.20797 0.22990 0.28328 0.28800 0.29642 0.30644 0.33265 0.33455 0.33871 0.33927 0.34071 0.34086 0.34180 0.34231 0.34284 0.34296 0.34324 0.34561 0.34852 0.35593 0.35676 0.35724 0.35748 0.36321 0.37424 0.41239 RFO step: Lambda=-2.40901590D-07. 1 2 3 0.00221289 0.00000327 0.00000000 0.00000160 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.81724 2.85383 2.85939 2.76056 2.80325 2.80114 2.14894 2.09042 2.87083 2.07895 2.06757 2.06785 2.07864 2.93225 2.08820 2.12057 2.93182 2.12312 2.08336 2.96226 2.08429 2.08643 2.08638 2.08450 1.99246 2.01968 1.99863 2.02767 1.84414 1.94403 1.93383 1.87261 1.94157 1.88857 1.88015 2.06406 2.01152 2.03953 2.10350 2.00663 2.01008 2.06080 2.09975 2.04251 2.01086 1.80715 1.93195 1.95259 1.97316 1.91782 1.88203 1.80604 1.94364 1.93091 1.92471 1.97453 1.88447 1.82949 1.92603 1.94184 1.92372 1.96180 1.88140 1.83072 1.94240 1.92367 1.96335 1.92381 1.88031 -2.87081 -0.69956 1.34849 -1.69643 0.47481 2.52287 0.01088 -2.46022 2.51006 0.03802 -2.95997 1.15634 -0.90570 1.16435 -1.00252 -3.06457 -2.97074 1.19300 -0.90649 -0.71660 -2.83605 1.34764 2.95557 0.88819 -1.20772 0.71863 -1.34875 2.83852 -2.58438 0.00639 -0.00164 2.58913 0.42046 -1.65044 2.54513 2.51198 0.44108 -1.64654 -1.66776 2.54453 0.45691 -0.42673 -2.55434 1.64378 1.65373 -0.47388 -2.55894 -2.51702 1.63856 -0.44651 0.00366 2.11754 -2.06675 2.07612 -2.09319 0.00570 -2.10788 0.00600 2.10489 0.00013 0.00019 0.00008 -0.00002 0.00003 0.00002 0.00003 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00012 0.00006 0.00002 0.00011 0.00013 -0.00002 -0.00006 -0.00007 0.00003 -0.00002 0.00006 0.00007 -0.00003 0.00003 0.00002 0.00000 0.00007 0.00005 0.00006 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00006 0.00014 0.00004 -0.00032 0.00015 -0.00032 -0.00008 0.00012 -0.00008 0.00019 0.00020 0.00030 -0.00051 0.00067 -0.00020 -0.00019 -0.00044 0.00012 -0.00016 0.00067 -0.00017 -0.00007 -0.00006 0.00009 0.00003 -0.00004 0.00005 0.00007 -0.00002 -0.00006 0.00005 0.00000 -0.00004 0.00010 -0.00009 -0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00007 -0.00005 0.00003 0.00007 0.00000 -0.00201 -0.00240 -0.00213 -0.00199 -0.00238 -0.00211 -0.00048 0.00018 0.00013 0.00091 0.00082 0.00121 0.00090 0.00083 0.00123 0.00091 0.00049 0.00053 0.00045 0.00023 0.00027 0.00019 -0.00041 -0.00050 -0.00040 -0.00037 -0.00046 -0.00036 -0.00040 0.00022 0.00009 0.00070 0.00001 -0.00004 0.00006 -0.00009 -0.00015 -0.00004 -0.00004 -0.00009 0.00002 0.00040 0.00038 0.00046 0.00044 0.00043 0.00050 0.00042 0.00041 0.00049 -0.00027 -0.00032 -0.00026 -0.00029 -0.00035 -0.00028 -0.00030 -0.00035 -0.00029 0.00041 0.00067 0.00032 -0.00017 0.00003 0.00001 0.00006 -0.00013 -0.00023 0.00000 0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00004 0.00006 -0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00011 -0.00046 0.00054 0.00012 0.00017 0.00014 -0.00001 -0.00047 0.00020 -0.00008 0.00020 0.00012 0.00007 -0.00009 -0.00010 0.00000 -0.00010 0.00000 -0.00006 -0.00026 0.00018 -0.00007 -0.00024 0.00009 0.00004 0.00012 0.00006 0.00012 -0.00003 -0.00026 0.00016 0.00006 -0.00005 0.00000 0.00002 0.00001 -0.00004 -0.00009 0.00010 0.00012 -0.00007 0.00013 -0.00021 -0.00002 0.00005 -0.00067 -0.00032 -0.00036 -0.00110 -0.00075 -0.00080 -0.00054 -0.00082 -0.00029 -0.00047 0.00237 0.00214 0.00183 0.00155 0.00132 0.00101 -0.00067 -0.00055 -0.00052 0.00002 0.00014 0.00017 0.00023 -0.00001 0.00024 -0.00071 -0.00096 -0.00071 0.00021 0.00000 -0.00014 -0.00035 0.00065 0.00069 0.00055 0.00034 0.00038 0.00024 0.00052 0.00056 0.00042 0.00112 0.00133 0.00123 0.00123 0.00144 0.00134 0.00132 0.00153 0.00143 -0.00108 -0.00120 -0.00129 -0.00108 -0.00120 -0.00129 -0.00105 -0.00117 -0.00126 0.00053 0.00074 0.00035 -0.00006 0.00016 -0.00001 0.00000 -0.00021 -0.00019 -0.00002 0.00009 0.00006 0.00001 0.00002 0.00000 -0.00003 0.00010 0.00011 0.00005 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00006 -0.00032 0.00058 -0.00020 0.00032 -0.00018 -0.00009 -0.00035 0.00012 0.00011 0.00040 0.00042 -0.00044 0.00058 -0.00030 -0.00019 -0.00054 0.00012 -0.00022 0.00041 0.00001 -0.00014 -0.00030 0.00018 0.00007 0.00009 0.00010 0.00020 -0.00005 -0.00032 0.00021 0.00006 -0.00009 0.00011 -0.00007 -0.00002 -0.00001 -0.00008 0.00007 0.00014 -0.00014 0.00008 -0.00017 0.00005 0.00005 -0.00268 -0.00272 -0.00249 -0.00309 -0.00313 -0.00291 -0.00102 -0.00065 -0.00016 0.00044 0.00319 0.00335 0.00273 0.00238 0.00254 0.00192 -0.00017 -0.00001 -0.00006 0.00026 0.00041 0.00036 -0.00018 -0.00052 -0.00016 -0.00108 -0.00142 -0.00106 -0.00018 0.00021 -0.00005 0.00034 0.00066 0.00064 0.00061 0.00025 0.00023 0.00020 0.00048 0.00047 0.00044 0.00151 0.00171 0.00169 0.00166 0.00186 0.00184 0.00175 0.00194 0.00192 -0.00135 -0.00153 -0.00155 -0.00138 -0.00155 -0.00157 -0.00134 -0.00152 -0.00154 2.81777 2.85457 2.85974 2.76050 2.80340 2.80113 2.14894 2.09022 2.87064 2.07893 2.06766 2.06791 2.07865 2.93227 2.08819 2.12054 2.93192 2.12323 2.08341 2.96221 2.08430 2.08644 2.08638 2.08451 1.99252 2.01937 1.99921 2.02747 1.84446 1.94385 1.93373 1.87226 1.94169 1.88868 1.88055 2.06449 2.01108 2.04011 2.10320 2.00645 2.00954 2.06092 2.09953 2.04292 2.01087 1.80701 1.93166 1.95277 1.97322 1.91790 1.88214 1.80624 1.94359 1.93059 1.92492 1.97459 1.88439 1.82960 1.92596 1.94182 1.92371 1.96172 1.88148 1.83085 1.94227 1.92375 1.96318 1.92386 1.88036 -2.87348 -0.70228 1.34600 -1.69952 0.47168 2.51996 0.00986 -2.46086 2.50990 0.03846 -2.95678 1.15969 -0.90298 1.16673 -0.99998 -3.06265 -2.97091 1.19298 -0.90656 -0.71635 -2.83564 1.34800 2.95539 0.88767 -1.20788 0.71754 -1.35018 2.83746 -2.58456 0.00661 -0.00169 2.58948 0.42112 -1.64979 2.54574 2.51222 0.44131 -1.64634 -1.66727 2.54500 0.45735 -0.42522 -2.55263 1.64547 1.65540 -0.47201 -2.55710 -2.51527 1.64050 -0.44459 0.00231 2.11602 -2.06830 2.07474 -2.09474 0.00413 -2.10923 0.00448 2.10335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000027 0.009086 0.002213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.070814e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 3 4 5 3 6 7 10 11 5 12 13 14 15 8 16 17 9 18 19 9 20 21 22 23 1.4908 1.5102 1.5131 1.4608 1.4834 1.4823 1.1372 1.1062 1.5192 1.1001 1.0941 1.0943 1.1 1.5517 1.105 1.1222 1.5515 1.1235 1.1025 1.5676 1.103 1.1041 1.1041 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 3 3 3 3 6 1 1 1 2 2 10 1 1 5 5 12 1 1 4 4 14 2 2 2 8 8 16 2 2 2 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 3 3 3 3 6 6 6 7 7 7 3 3 3 7 7 7 3 3 3 6 6 6 12 12 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 6 6 6 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 5 5 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 10 11 2 10 11 12 13 14 15 1 10 11 1 10 11 8 16 17 8 16 17 9 18 19 9 18 19 14 15 14 15 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 -164.4851 -40.0821 77.2629 -97.1985 27.2045 144.5495 0.6233 -140.96 143.8161 2.1783 -169.5937 66.2536 -51.8928 66.7124 -57.4403 -175.5867 -170.2106 68.3538 -51.9382 -41.0582 -162.4938 77.2142 169.3417 50.8894 -69.1974 41.1744 -77.2779 162.6353 -148.074 0.3663 -0.0939 148.3464 24.0905 -94.563 145.825 143.9257 25.2721 -94.3399 -95.5554 145.7911 26.1791 -24.4499 -146.3529 94.1816 94.7519 -27.151 -146.6166 -144.2144 93.8826 -25.5829 0.2099 121.3262 -118.416 118.9527 -119.931 0.3268 -120.7728 0.3435 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389107 0.000000 1.454208 1.455359 0.000000 1.457058 3.684290 2.396024 0.000000 1.457120 3.376121 2.395513 1.500694 0.000000 3.704415 1.462587 2.425386 4.820843 4.587357 0.000000 2.890012 1.462709 2.425541 4.232114 3.391280 2.321473 0.000000 4.703480 2.334437 3.663666 5.991219 5.514314 1.521595 2.420170 0.000000 4.312712 2.335236 3.663944 5.691797 4.912744 2.419938 1.521507 1.525564 0.000000 2.153352 2.110667 1.100117 2.683395 2.457683 2.646442 2.731111 3.912623 3.949879 0.000000 2.074462 2.069265 1.098535 2.630818 3.169236 2.657393 3.353851 4.062354 4.388491 1.755662 0.000000 2.193668 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2.212532 4.017524 3.438770 2.276637 1.094260 5.455692 3.795396 6.128941 5.230860 3.667575 4.272501 3.166420 2.627037 0.000000 2.250802 3.421843 2.703913 2.244220 1.099971 4.606427 3.160538 5.427013 4.690572 2.365332 3.665796 2.516021 3.170115 1.852794 0.000000 4.105691 2.140107 2.823459 5.268524 5.282061 1.105027 3.330330 2.229725 3.392815 3.331306 2.549031 5.301201 6.015204 6.035524 5.318010 0.000000 4.162807 2.167992 2.726272 5.136067 4.900746 1.122157 2.785915 2.202570 3.027991 2.608294 2.928153 4.979975 6.097245 5.753067 4.565614 1.799944 0.000000 3.387566 2.161656 2.741188 4.357388 3.350581 2.780285 1.123509 3.027047 2.208497 2.547810 3.735087 4.541189 5.350113 3.899517 2.783565 3.831915 2.744081 0.000000 2.831853 2.136434 2.854608 4.074863 2.917694 3.328098 1.102465 3.393286 2.228522 3.267770 3.839034 4.673978 4.824915 3.046340 2.901821 4.174530 3.835199 1.800579 0.000000 5.254581 2.932059 4.303447 6.677935 6.199859 2.194245 3.214407 1.102957 2.206569 4.869905 4.487971 6.972865 7.410512 6.653020 6.192931 2.410195 3.058763 3.972230 3.944261 0.000000 5.718340 3.298651 4.534152 6.973587 6.401663 2.206607 3.248723 1.104093 2.235062 4.682500 4.855661 7.056427 7.879024 6.989518 6.087646 2.817425 2.381052 3.505070 4.239477 1.783234 0.000000 5.254985 3.299246 4.548715 6.498557 5.461162 3.252530 2.206789 2.236148 1.104067 4.662688 5.325538 6.800226 7.393027 5.762078 5.064552 4.243756 3.512454 2.392330 2.813848 2.964398 2.410721 0.000000 4.755239 2.925215 4.309839 6.188395 5.249948 3.209714 2.192404 2.206723 1.103072 4.843119 4.968570 6.713124 6.900538 5.389385 5.218701 3.938190 3.970057 3.065248 2.408960 2.330156 2.967242 1.782595 0.000000 4.2831286 0.8707204 0.7649179 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3295 LenP2D= 11805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.48D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -383.847529108884 -383.898840540908 -0.051311432023 -384.014263915629 -0.115423374721 -384.015441221751 -0.001177306123 -384.018527208863 -0.003085987111 -384.018574101819 -0.000046892956 -384.018580274876 -0.000006173057 -384.018565199008 0.000015075867 -384.018565257373 -0.000000058364 -384.018565301488 -0.000000044115 -384.018565316519 -0.000000015031 -384.018565317603 -0.000000001085 -384.018565317675 -0.000000000072 -384.018565317676 0.000000000000 -384.018565318 14 3.829085040089e+02 -1.847136456199e+03 6.030353374301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25707131. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.05130084e-02 1.14824298e-01 9.44758681e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024232983 0.002668913 -0.012320341 0.011358396 0.002109446 -0.002258853 -0.019266875 0.022548663 -0.027123573 0.027597119 0.003090770 0.000851912 0.021030685 -0.026975523 0.008689770 -0.005202032 0.006321396 -0.006793730 -0.003580272 -0.010855148 -0.009076738 -0.017198042 0.007664286 -0.000856792 -0.009314501 -0.014997457 -0.002778592 0.004195205 -0.003867934 0.019348757 -0.000151039 0.006678304 -0.002777210 0.001842761 0.008220608 0.006655604 0.006563349 0.002285247 -0.005960679 0.002283322 -0.008821783 -0.000816860 -0.004449098 0.000518660 0.009281158 0.003070766 0.006653780 -0.001847414 0.002551837 0.002856549 0.015001519 0.005314474 -0.002592050 0.014200170 0.007498898 -0.000085046 -0.001930204 -0.002413568 0.003138688 -0.002738901 -0.005065188 0.002488126 0.003812198 -0.002244528 -0.005702985 0.002841256 -0.000188687 -0.003345509 -0.003402457 0.027597119 0.010142443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -384.033020801246 -384.033073236561 -0.000052435315 -384.033072765050 0.000000471511 -384.033073897250 -0.000001132200 -384.032930221748 0.000143675502 -384.032930350268 -0.000000128520 -384.032930343311 0.000000006957 -384.032930390022 -0.000000046710 -384.032930390778 -0.000000000756 -384.032930390809 -0.000000000032 -384.032930390816 -0.000000000006 -384.032930391 11 3.820852835479e+02 -1.826748747185e+03 5.934102510611e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25705411. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 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 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 -13.996546 -13.980244 -9.942390 -9.921496 -9.920663 -9.913393 -9.909264 -9.889563 -9.888654 -0.881146 -0.837804 -0.705732 -0.648318 -0.634462 -0.552097 -0.544460 -0.514188 -0.505184 -0.450342 -0.435676 -0.423952 -0.416202 -0.386317 -0.365516 -0.338721 -0.332794 -0.328885 -0.323252 -0.298574 -0.294170 -0.282200 -0.274657 -0.271177 -0.182256 -0.157558 0.062731 0.070746 0.077637 0.088378 0.100140 0.102796 0.106033 0.123163 0.124645 0.135577 0.146631 0.157779 0.167706 0.174237 0.183142 0.195074 0.205668 0.211536 0.217953 0.237678 0.244080 0.250409 0.266444 0.269771 0.274356 0.284966 0.296995 0.304244 0.310901 0.321789 0.333723 0.345172 0.364884 0.371974 0.384449 0.393757 0.404300 0.415400 0.438617 0.446868 0.452772 0.468800 0.495574 0.518974 0.564389 0.597874 0.651500 0.712177 0.771045 0.797765 0.864700 0.869111 0.890290 0.894462 0.922785 0.959240 0.983003 0.998871 1.008563 1.030640 1.059766 1.090196 1.113811 1.121385 1.152812 1.158441 1.191272 1.202318 1.231601 1.247982 1.262415 1.466252 1.516157 1.576296 22.457870 22.502763 22.566410 22.589844 22.603490 22.631629 22.688358 31.521742 31.551025 22.048324 22.048160 15.959289 15.957494 15.957052 15.958599 15.958372 15.958286 15.958070 1.713070 1.715573 1.465018 1.448817 1.641170 1.360938 1.582999 1.382491 1.363193 1.095592 1.022817 1.104621 1.103365 1.109267 1.071429 1.296170 1.192409 1.123428 1.355119 1.274001 1.328085 1.496913 1.442937 1.194655 1.723333 1.631588 1.393834 1.454084 1.309873 1.172066 1.267023 1.110194 1.260634 1.268118 1.379991 1.256667 1.163683 1.092557 1.375423 1.340735 1.302653 1.297230 1.373223 1.214134 1.412891 1.382495 1.335725 1.426954 1.240050 1.659046 1.421188 1.348170 1.426949 1.410392 1.117894 1.490652 1.870991 1.489016 2.242939 2.201519 1.954229 1.386322 2.182198 1.602219 2.580703 2.649869 2.322459 2.250147 1.740362 2.032535 2.054024 1.879341 2.137441 2.247573 2.234538 2.208487 2.824462 2.675386 2.806926 2.921844 2.976721 2.927110 2.928601 3.043958 2.630590 2.700024 2.580616 2.527521 2.619453 2.562408 2.663034 2.605769 2.680021 2.619340 2.816289 2.751701 2.743398 4.063448 3.175064 3.771445 57.401588 57.407969 57.405917 57.404337 57.385370 57.390127 57.372444 80.072084 80.073865 3.820852835479D+02 PT646.300S 2017-09-11T23:54:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N C C C C C C C H H H H H H H H H H H H H H -0.056690 -0.034358 -0.384368 -0.437979 -0.462511 -0.401343 -0.367616 -0.449474 -0.464938 0.160342 0.238326 0.222471 0.246324 0.245636 0.227706 0.234068 0.178428 0.172395 0.244413 0.235751 0.209530 0.210167 0.233720 0.00000 -9.91339 -9.90926 -9.88956 -9.88865 -0.88115 -0.83780 -0.70573 -0.64832 -0.63446 -0.55210 -0.54446 -0.51419 -0.50518 -0.45034 -0.43568 -0.42395 -0.41620 -0.38632 -0.36552 -0.33872 -0.33279 -0.32889 -0.32325 -0.29857 -0.29417 -0.28220 -0.27466 -0.27118 -0.18226 -0.15756 0.06273 0.07075 0.07764 0.08838 0.10014 0.10280 0.10603 0.12316 0.12464 0.13558 0.14663 0.15778 0.16771 0.17424 0.18314 0.19507 0.20567 0.21154 0.21795 0.23768 0.24408 0.25041 0.26644 0.26977 0.27436 0.28497 0.29699 0.30424 0.31090 0.32179 0.33372 0.34517 0.36488 0.37197 0.38445 0.39376 0.40430 0.41540 0.43862 0.44687 0.45277 0.46880 0.49557 0.51897 0.56439 0.59787 0.65150 0.71218 0.77105 0.79776 0.86470 0.86911 0.89029 0.89446 0.92279 0.95924 0.98300 0.99887 1.00856 1.03064 1.05977 1.09020 1.11381 1.12138 1.15281 1.15844 1.19127 1.20232 1.23160 1.24798 1.26241 1.46625 1.51616 1.57630 22.45787 22.50276 22.56641 22.58984 22.60349 22.63163 22.68836 31.52174 31.55103 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 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 -13.99655 -13.98024 -9.94239 -9.92150 -9.92066 -9.91339 -9.90926 -9.88956 -9.88865 -0.88115 -0.83780 -0.70573 -0.64832 -0.63446 -0.55210 -0.54446 -0.51419 -0.50518 -0.45034 -0.43568 -0.42395 -0.41620 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1.66416 -0.25743 0.08089 0.30877 -0.25121 -0.29663 0.12605 0.14456 0.44356 -0.64619 -0.10037 -0.24169 0.98502 -0.51792 0.00638 -0.02401 -1.04052 0.78054 -0.15667 0.72916 -0.69989 -0.94500 -0.18530 -0.97781 -0.39008 0.36309 1.12145 -0.85545 -0.27525 0.61812 0.09343 0.61091 1.10431 0.22242 -0.99436 0.05529 0.94049 -0.30427 1.38648 0.83349 1.03058 0.00164 -0.03424 -1.00127 -0.86066 0.40479 0.69512 -1.60269 1.49769 -0.15882 -0.16726 0.02898 -0.06829 0.03927 0.05486 0.09463 -0.03288 -0.06159 -0.10406 0.00105 0.01653 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.15989 0.83021 0.87950 0.84380 0.86000 0.90924 1.11304 0.03422 0.12552 0.34360 1.15942 0.83082 0.83787 0.73246 0.89948 0.89235 1.22001 0.04574 0.04535 0.39897 1.17441 0.81423 0.74326 0.63511 0.79323 0.90728 0.89418 0.02353 0.16061 0.20999 1.17429 0.81433 0.74705 0.60018 0.83074 0.89042 0.92307 0.11586 0.12877 0.18902 1.17431 0.81430 0.74930 0.59495 0.87452 0.85771 0.90911 0.14986 0.10517 0.18626 1.17437 0.81422 0.73339 0.62138 0.81008 0.89340 0.91664 0.05723 0.14906 0.21105 1.17436 0.81421 0.73361 0.62241 0.89059 0.82031 0.91180 0.09441 0.09992 0.18918 1.17432 0.81425 0.72674 0.61594 0.88640 0.83696 0.92768 0.14455 0.08378 0.22357 1.17431 0.81423 0.72608 0.62193 0.85047 0.87326 0.92787 0.09444 0.13676 0.22749 0.50743 0.35211 0.51678 0.24608 0.51214 0.27941 0.51465 0.24517 0.51505 0.24394 0.51212 0.27604 0.51687 0.25405 0.51237 0.31326 0.51170 0.32205 0.51710 0.24396 0.51610 0.25277 0.51516 0.27954 0.51517 0.27933 0.51579 0.25463 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 N N C C C C C C C H H H H H H H H H H H H H H -0.099011 -0.062481 -0.355841 -0.413723 -0.415482 -0.380825 -0.350807 -0.434181 -0.446848 0.140457 0.237146 0.208453 0.240179 0.241014 0.211835 0.229077 0.174361 0.166252 0.238939 0.231120 0.205299 0.205494 0.229572 0.00000 -4.70964696e-02 1.61620555e-02 9.12592333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1197 0.0411 2.3196 2.3230 -51.8116 -53.2332 -59.2726 0.0793 1.6073 0.6493 2.9609 1.5393 -4.5001 0.0793 1.6073 0.6493 9.6529 -1.0155 -3.1380 3.4433 1.2689 -3.9079 -2.8617 -2.1569 -5.2816 2.3309 -1581.8416 -348.8283 -131.1116 8.6976 -17.5379 -8.8354 -0.5061 12.8715 1.6124 -322.5745 -286.9948 -78.6823 5.4907 1.7803 0.5856 0 -384.0329304 6.533E-9 5.324E-5 2.2013259,1.1444127,-3.3457386,0.0589332,1.1950154,0.4827161 C01 [X(C7H14N2)] -0.0470965 0.0161621 0.9125923 @ -0.000146695 -0.000022056 -0.000214080 0.000062321 0.000060891 -0.000002422 -0.000129149 0.000097986 0.000063465 0.000182805 -0.000018887 0.000090725 0.000081319 -0.000052852 0.000072980 -0.000072493 0.000025449 0.000014432 -0.000064571 -0.000066577 0.000001359 -0.000003267 -0.000008618 0.000001582 0.000007764 0.000016607 -0.000027860 0.000004254 -0.000048227 0.000030664 0.000023079 -0.000070228 0.000008315 0.000010480 0.000004319 -0.000005574 0.000002190 0.000008569 -0.000013176 -0.000018995 0.000006308 -0.000038158 -0.000013361 0.000008678 0.000003985 0.000024458 -0.000002152 0.000009997 0.000004484 -0.000009582 0.000003709 0.000017135 -0.000009048 0.000012567 0.000020626 0.000038711 -0.000022199 0.000020841 0.000007681 -0.000005747 0.000000731 -0.000008295 0.000008232 0.000000067 0.000030011 0.000010832 -0.000014026 0.000011312 -0.000003629 112.0883 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000164851 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11193.inp" -scrdir="/scratch/" chk=000164851-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 000164851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 12 12 12 12 12 12 12 1 1 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 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 0 0 0 0 0 0 0 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 (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| 0.000210 0.000054 0.120127 0.036108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.824831e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 467.2202692870 118 272 118 35 35 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 23 23 23 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 0 112.0883 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438187 0.000000 1.490821 1.460825 0.000000 1.510184 3.786659 2.519151 0.000000 1.513124 3.369929 2.543613 1.519179 0.000000 3.781304 1.483416 2.476434 4.991387 4.724182 0.000000 3.050119 1.482297 2.498339 4.314158 3.369462 2.363240 0.000000 4.812240 2.384572 3.743074 6.156378 5.594186 1.551680 2.472711 0.000000 4.453014 2.382485 3.751587 5.805750 4.900204 2.471725 1.551450 1.567560 0.000000 2.172498 2.151978 1.137171 2.664773 2.630542 2.825737 2.785672 4.104652 4.086331 0.000000 2.103964 2.089862 1.106204 2.883570 3.384043 2.653513 3.422674 4.093113 4.454415 1.811848 0.000000 2.250405 4.084766 2.670118 1.100133 2.242377 5.056544 4.694849 6.360324 6.172963 2.431031 2.876259 0.000000 2.210762 4.615410 3.407853 1.094111 2.278876 5.852702 5.192338 6.999259 6.643088 3.709614 3.582326 1.850316 0.000000 2.212532 4.017524 3.438770 2.276638 1.094259 5.455692 3.795396 6.128941 5.230859 3.667574 4.272501 3.166419 2.627038 0.000000 2.250803 3.421843 2.703914 2.244220 1.099972 4.606427 3.160538 5.427014 4.690571 2.365332 3.665797 2.516022 3.170116 1.852794 0.000000 4.105692 2.140107 2.823459 5.268524 5.282061 1.105027 3.330330 2.229724 3.392814 3.331306 2.549031 5.301202 6.015204 6.035523 5.318010 0.000000 4.162808 2.167992 2.726272 5.136067 4.900747 1.122157 2.785915 2.202570 3.027991 2.608294 2.928153 4.979976 6.097245 5.753067 4.565614 1.799943 0.000000 3.387566 2.161655 2.741187 4.357387 3.350581 2.780285 1.123508 3.027048 2.208497 2.547810 3.735086 4.541189 5.350112 3.899516 2.783565 3.831915 2.744082 0.000000 2.831853 2.136433 2.854608 4.074864 2.917694 3.328099 1.102465 3.393286 2.228522 3.267770 3.839034 4.673979 4.824915 3.046339 2.901821 4.174530 3.835199 1.800579 0.000000 5.254582 2.932059 4.303447 6.677935 6.199859 2.194246 3.214407 1.102956 2.206569 4.869905 4.487971 6.972866 7.410513 6.653020 6.192932 2.410196 3.058763 3.972230 3.944261 0.000000 5.718341 3.298651 4.534153 6.973587 6.401663 2.206608 3.248723 1.104093 2.235062 4.682500 4.855661 7.056428 7.879025 6.989518 6.087646 2.817425 2.381053 3.505070 4.239477 1.783233 0.000000 5.254985 3.299246 4.548715 6.498556 5.461162 3.252530 2.206789 2.236148 1.104067 4.662688 5.325538 6.800226 7.393027 5.762078 5.064552 4.243755 3.512455 2.392331 2.813848 2.964397 2.410721 0.000000 4.755239 2.925215 4.309839 6.188395 5.249949 3.209715 2.192404 2.206724 1.103072 4.843119 4.968569 6.713124 6.900538 5.389384 5.218701 3.938190 3.970057 3.065248 2.408960 2.330156 2.967242 1.782595 0.000000 C7H14N2 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 0 112.0883 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)/rA:23NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1s4;s2;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 4.2831282 0.8707203 0.7649178 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= 3403 NPrTT= 16884 LenC2= 3295 LenP2D= 11805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.48D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -383.881692537281 -383.926705994886 -0.045013457605 -384.029002791687 -0.102296796801 -384.029763157685 -0.000760365999 -384.032997614190 -0.003234456505 -384.033061448203 -0.000063834012 -384.033069263300 -0.000007815098 -384.032935338904 0.000133924396 -384.032935472413 -0.000000133509 -384.032935476940 -0.000000004527 -384.032935504897 -0.000000027957 -384.032935506262 -0.000000001365 -384.032935506372 -0.000000000110 -384.032935506369 0.000000000004 -384.032935506375 -0.000000000006 -384.032935506 15 3.820852644223e+02 -1.826748703776e+03 5.934102345602e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25705611. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25706713. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.03D-15 1.39D-09 XBig12= 8.51D+01 2.05D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.03D-15 1.39D-09 XBig12= 7.19D+00 4.51D-01. 69 vectors produced by pass 2 Test12= 4.03D-15 1.39D-09 XBig12= 1.98D-02 1.91D-02. 69 vectors produced by pass 3 Test12= 4.03D-15 1.39D-09 XBig12= 3.65D-06 2.57D-04. 26 vectors produced by pass 4 Test12= 4.03D-15 1.39D-09 XBig12= 1.72D-10 1.34D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.39D-09 XBig12= 4.90D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 305 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.987 -0.314 84.984 -0.190 -0.024 68.596 143.065 -0.617 138.291 -1.195 2.222 121.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT633.400S 2017-09-11T23:56:56.000+02:00 -13.99654 -13.98024 -9.94239 -9.92149 -9.92066 -9.91339 -9.90927 -9.88957 -9.88866 -0.88115 -0.83780 -0.70573 -0.64832 -0.63446 -0.55210 -0.54446 -0.51419 -0.50518 -0.45034 -0.43568 -0.42395 -0.41620 -0.38632 -0.36552 -0.33872 -0.33279 -0.32888 -0.32325 -0.29858 -0.29417 -0.28220 -0.27466 -0.27118 -0.18225 -0.15756 0.06273 0.07075 0.07764 0.08838 0.10014 0.10280 0.10603 0.12316 0.12464 0.13557 0.14663 0.15778 0.16771 0.17424 0.18314 0.19507 0.20567 0.21154 0.21795 0.23768 0.24408 0.25041 0.26644 0.26977 0.27436 0.28496 0.29699 0.30424 0.31090 0.32179 0.33372 0.34517 0.36488 0.37197 0.38445 0.39376 0.40430 0.41540 0.43862 0.44687 0.45277 0.46880 0.49557 0.51898 0.56439 0.59787 0.65150 0.71218 0.77105 0.79777 0.86469 0.86911 0.89029 0.89446 0.92278 0.95924 0.98300 0.99887 1.00856 1.03064 1.05976 1.09019 1.11381 1.12139 1.15281 1.15844 1.19127 1.20232 1.23160 1.24798 1.26242 1.46625 1.51616 1.57630 22.45787 22.50276 22.56641 22.58984 22.60349 22.63163 22.68836 31.52174 31.55103 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 N N C C C C C C C H H H H H H H H H H H H H H -0.099003 -0.062469 -0.355830 -0.413743 -0.415467 -0.380843 -0.350844 -0.434181 -0.446870 0.140457 0.237140 0.208457 0.240181 0.241013 0.211829 0.229082 0.174368 0.166270 0.238944 0.231126 0.205302 0.205502 0.229580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.099003 -0.062469 0.021767 0.034895 0.037374 0.022607 0.054370 0.002247 -0.011788 0.00000 5.40850480e-02 -8.77054963e-03 9.12295231e-01 1.05987233e+02 -3.14164350e-01 8.49835846e+01 -1.90278399e-01 -2.43871052e-02 6.85963606e+01 -22.3307 -6.9392 -1.0231 0.0007 0.0011 0.0011 27.4687 70.2249 89.6398 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 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