Gaussian 09 GINC-KIMIK2022 CBGUSER 000219399 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 92.0556 0 1 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,7.1/rA:15O1NNC3C3C3CHHHHHHHH/rB:;s2;;s1s2s4;s4;s6;s4;s6;s7;s7;s7;s2;s3;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29531.inp" -scrdir="/scratch/" chk=000219399.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 3 3 4 4 4 6 6 7 7 7 5 3 5 13 14 15 5 6 8 7 9 10 11 12 1.2132 1.4167 1.4147 1.0184 1.0243 1.0243 1.4904 1.3403 1.0858 1.486 1.0996 1.1014 1.1014 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 14 5 5 6 1 1 2 4 4 7 6 6 6 10 10 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 5 13 13 14 15 15 6 8 8 2 4 4 7 9 9 10 11 12 11 12 12 118.4551 119.5091 122.0358 109.9606 109.962 108.111 119.5191 118.1851 122.2958 123.4207 124.2805 112.2989 123.9793 120.6077 115.413 110.9639 110.9639 113.5747 106.7984 107.1013 107.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 13 3 3 13 13 6 6 8 8 5 5 8 8 4 4 4 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 14 15 14 15 1 4 1 4 1 2 1 2 7 9 7 9 10 11 12 10 11 12 -120.5154 120.5517 59.498 -59.4349 0.0133 -179.9896 179.9995 -0.0034 0.0198 -179.9773 -179.9769 0.026 -179.9974 0.0011 -0.0008 179.9977 -120.7148 120.7154 0.0004 59.2866 -59.2831 -179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1647 LenP2D= 6096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.98D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00893 0.00951 0.01074 0.01183 0.01299 0.01497 0.01716 0.01909 0.02878 0.03660 0.07135 0.07437 0.14555 0.15942 0.16000 0.16000 0.16000 0.16095 0.16185 0.17456 0.21476 0.22037 0.22284 0.24995 0.25840 0.33404 0.33529 0.33592 0.33739 0.33895 0.35194 0.35454 0.42191 0.43664 0.44544 0.44687 0.50733 0.58179 0.80833 RFO step: Lambda=-2.41897055D-05 EMin= 8.93015330D-03 1 2 3 0.00240874 0.00000459 0.00000000 0.00001957 0.00001931 0.00001931 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.39806 2.68047 2.64605 1.92916 1.94866 1.94866 2.82302 2.57144 2.07727 2.84577 2.07914 2.09345 2.09345 2.08606 2.14230 2.01382 2.12706 1.92543 1.92538 1.91376 2.10980 2.06630 2.10709 2.11309 2.17886 1.99124 2.19271 2.03871 2.05176 1.93282 1.93283 1.96056 1.85456 1.88960 1.88960 -1.05888 1.05816 2.08292 -2.08323 0.00045 3.14139 -3.14136 -0.00042 -0.00030 -3.14122 3.14129 0.00038 -3.14156 0.00002 0.00003 -3.14158 -2.11520 2.11518 -0.00002 1.02641 -1.02640 -3.14159 0.00245 0.00031 -0.00125 0.00001 -0.00044 -0.00045 -0.00052 -0.00031 0.00010 -0.00034 0.00018 -0.00010 -0.00010 -0.00011 0.00005 0.00030 -0.00035 -0.00043 -0.00042 0.00041 -0.00010 0.00012 -0.00002 0.00007 -0.00052 0.00046 0.00001 -0.00034 0.00033 -0.00019 -0.00019 -0.00020 0.00016 0.00023 0.00023 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00009 -0.00047 -0.00032 0.00017 -0.00046 -0.00046 -0.00041 -0.00026 -0.00002 -0.00039 0.00012 -0.00009 -0.00009 -0.00007 0.00001 0.00097 -0.00098 0.00179 0.00179 0.00182 -0.00021 0.00014 0.00008 0.00031 -0.00036 0.00005 -0.00018 -0.00011 0.00028 -0.00022 -0.00022 -0.00011 0.00018 0.00020 0.00020 -0.00219 0.00218 -0.00219 0.00218 0.00007 -0.00007 0.00008 -0.00006 -0.00008 0.00007 -0.00008 0.00007 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00347 0.00103 -0.00290 0.00007 -0.00102 -0.00102 -0.00128 -0.00009 0.00041 -0.00043 0.00043 -0.00018 -0.00019 -0.00025 0.00054 0.00078 -0.00132 -0.00386 -0.00378 0.00188 -0.00010 0.00044 -0.00034 -0.00014 -0.00185 0.00199 0.00033 -0.00235 0.00202 -0.00110 -0.00114 -0.00111 0.00058 0.00148 0.00148 0.00144 -0.00125 0.00150 -0.00118 -0.00161 0.00138 -0.00168 0.00132 0.00165 -0.00148 0.00160 -0.00153 -0.00014 -0.00008 -0.00009 -0.00003 -0.00032 0.00036 0.00003 -0.00038 0.00029 -0.00003 0.00355 0.00057 -0.00321 0.00024 -0.00148 -0.00148 -0.00169 -0.00035 0.00039 -0.00082 0.00055 -0.00027 -0.00028 -0.00032 0.00055 0.00175 -0.00230 -0.00212 -0.00205 0.00360 -0.00031 0.00058 -0.00026 0.00017 -0.00222 0.00204 0.00015 -0.00245 0.00230 -0.00132 -0.00136 -0.00122 0.00076 0.00169 0.00168 -0.00079 0.00097 -0.00073 0.00103 -0.00154 0.00132 -0.00160 0.00126 0.00157 -0.00141 0.00152 -0.00146 -0.00013 -0.00007 -0.00009 -0.00003 -0.00035 0.00039 0.00003 -0.00041 0.00032 -0.00003 2.40162 2.68104 2.64283 1.92940 1.94718 1.94718 2.82134 2.57108 2.07766 2.84494 2.07969 2.09318 2.09318 2.08574 2.14285 2.01557 2.12476 1.92330 1.92334 1.91736 2.10949 2.06687 2.10682 2.11326 2.17664 1.99328 2.19286 2.03626 2.05406 1.93150 1.93147 1.95934 1.85532 1.89129 1.89128 -1.05967 1.05913 2.08219 -2.08220 -0.00110 -3.14048 3.14022 0.00084 0.00127 3.14055 -3.14037 -0.00108 3.14149 -0.00006 -0.00006 3.14158 -2.11555 2.11557 0.00002 1.02600 -1.02607 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002452 0.000426 0.007807 0.002409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.291315e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 2 3 3 4 4 4 6 6 7 7 7 5 3 5 13 14 15 5 6 8 7 9 10 11 12 1.269 1.4184 1.4002 1.0209 1.0312 1.0312 1.4939 1.3607 1.0992 1.5059 1.1002 1.1078 1.1078 1.1039 -DE/DX = 0.0025|-DE/DX = 0.0003|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 5 2 2 14 5 5 6 1 1 2 4 4 7 6 6 6 10 10 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 5 13 13 14 15 15 6 8 8 2 4 4 7 9 9 10 11 12 11 12 12 122.7449 115.3833 121.8718 110.3189 110.3164 109.6506 120.8826 118.39 120.7274 121.0711 124.8392 114.0897 125.6332 116.8097 117.5571 110.7425 110.7432 112.3318 106.2585 108.266 108.266 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 5 5 13 13 3 3 13 13 6 6 8 8 5 5 8 8 4 4 4 9 9 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 14 15 14 15 1 4 1 4 1 2 1 2 7 9 7 9 10 11 12 10 11 -60.6693 60.6281 119.3424 -119.3603 0.0256 -180.0115 180.0131 -0.0239 -0.0174 180.0213 -180.0172 0.0215 180.0019 0.001 0.0017 180.0008 -121.1922 121.1908 -0.0009 58.8088 -58.8082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0556 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,7.1/rA:15O1NNC3C3C3CHHHHHHHH/rB:;s2;;s1s2s4;s4;s6;s4;s6;s7;s7;s7;s2;s3;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.316003 0.000000 2.767755 1.416704 0.000000 2.393727 2.413042 3.733400 0.000000 1.213186 1.414716 2.432773 1.490394 0.000000 2.838830 3.653742 4.866217 1.340297 2.446656 0.000000 4.324647 4.908514 6.215495 2.496183 3.851849 1.486014 0.000000 3.325208 2.564280 3.980567 1.085762 2.220087 2.128455 2.768848 0.000000 2.544830 4.041679 5.041059 2.122781 2.657709 1.099572 2.195384 3.102714 0.000000 4.823331 5.577935 6.841981 3.220743 4.475306 2.142997 1.101389 3.536784 2.555852 0.000000 4.823164 5.578088 6.842049 3.220746 4.475285 2.142998 1.101390 3.536783 2.555832 1.768411 0.000000 4.880887 4.957921 6.346620 2.676438 4.160283 2.172617 1.098380 2.492741 3.121857 1.769457 1.769456 0.000000 3.224915 1.018448 2.113211 2.572655 2.137104 3.910423 4.946399 2.275643 4.528248 5.655572 5.655824 4.768319 0.000000 3.468943 2.011694 1.024273 4.306506 3.105754 5.467923 6.771016 4.444586 5.683700 7.303964 7.502196 6.839921 2.447470 0.000000 3.469410 2.011708 1.024269 4.306558 3.105976 5.468202 6.771182 4.444302 5.684220 7.502279 7.304350 6.839867 2.447157 1.658471 0.000000 8.7832767 1.1976700 1.0671382 -9.90009 -9.89386 -0.96014 -0.89480 -0.74355 -0.71967 -0.63814 -0.54430 -0.51373 -0.47662 -0.46011 -0.43856 -0.39026 -0.37621 -0.35098 -0.35019 -0.33344 -0.31345 -0.22829 -0.21587 -0.20979 -0.19350 -0.05561 0.05179 0.05672 0.05944 0.10360 0.12606 0.13176 0.13392 0.15608 0.16390 0.16543 0.19538 0.23288 0.25079 0.25515 0.26625 0.29183 0.29895 0.33029 0.36664 0.37652 0.37751 0.38961 0.39696 0.42554 0.48498 0.49402 0.53199 0.54330 0.54601 0.57412 0.61899 0.62740 0.67472 0.75085 0.79625 0.82258 0.84764 0.87173 0.90517 0.92127 0.93305 0.96498 1.02035 1.06091 1.06309 1.17656 1.24108 1.29893 1.35813 1.37789 1.69398 22.33624 22.51197 22.61683 22.72620 31.41293 31.47103 41.56970 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 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 -18.71786 -14.03897 -14.01890 -9.98697 -9.91196 -9.90009 -9.89386 -0.96014 -0.89480 -0.74355 -0.71967 -0.63814 -0.54430 -0.51373 -0.47662 -0.46011 -0.43856 -0.39026 -0.37621 -0.35098 -0.35019 -0.33344 -0.31345 -0.22829 -0.21587 -0.20979 -0.19350 -0.05561 0.05179 0.05672 0.05944 0.10360 0.12606 0.13176 0.13392 0.15608 0.16390 0.16543 0.19538 0.23288 0.25079 0.25515 0.26625 0.29183 0.29895 0.33029 0.36664 0.37652 0.37751 0.38961 0.39696 0.42554 0.48498 0.49402 0.53199 0.54330 0.54601 0.57412 0.61899 0.62740 0.67472 0.75085 0.79625 0.82258 0.84764 0.87173 0.90517 0.92127 0.93305 0.96498 1.02035 1.06091 1.06309 1.17656 1.24108 1.29893 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13244 0.85925 0.97444 0.82052 1.31530 1.06900 1.02956 0.44007 0.20005 0.36421 1.15920 0.83118 0.82576 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AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,7.1/rA:15O1NNC3C3C3CHHHHHHHH/rB:;s2;;s1s2s4;s4;s6;s4;s6;s7;s7;s7;s2;s3;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.324888 0.000000 2.824390 1.418445 0.000000 2.451124 2.428969 3.774943 0.000000 1.269000 1.400228 2.474113 1.493879 0.000000 2.920005 3.690835 4.942669 1.360747 2.483966 0.000000 4.425138 4.979541 6.313932 2.550897 3.912721 1.505915 0.000000 3.398551 2.606711 4.024703 1.099244 2.236423 2.142085 2.813616 0.000000 2.557511 4.016414 5.068243 2.100633 2.640871 1.100236 2.238601 3.092371 0.000000 4.914841 5.647528 6.941045 3.274891 4.534616 2.162569 1.107807 3.587335 2.602494 0.000000 4.914938 5.647667 6.941232 3.274892 4.534605 2.162578 1.107808 3.587342 2.602502 1.772472 0.000000 4.974714 5.024685 6.427073 2.719448 4.207050 2.179373 1.103896 2.525567 3.148367 1.792320 1.792320 0.000000 3.247698 1.020868 2.072589 2.596983 2.124232 3.955289 5.031277 2.325060 4.516525 5.742483 5.742610 4.850578 0.000000 2.828832 2.022658 1.031186 4.126279 2.761710 5.179897 6.590883 4.496733 5.178536 7.076879 7.285136 6.791444 2.749963 0.000000 2.828595 2.022630 1.031187 4.126212 2.761415 5.179863 6.590926 4.496739 5.178445 7.284976 7.077136 6.791527 2.750026 1.685783 0.000000 8.6204080 1.1728513 1.0452658 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1648 LenP2D= 6087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.95D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -341.259367707727 -341.112404049019 0.146963658709 -341.402674041463 -0.290269992445 -341.448958807749 -0.046284766286 -341.462287678832 -0.013328871083 -341.463876361369 -0.001588682536 -341.464014813113 -0.000138451744 -341.464028409438 -0.000013596325 -341.464029519704 -0.000001110266 -341.464030224954 -0.000000705250 -341.464030213733 0.000000011220 -341.464030288710 -0.000000074977 -341.464030298231 -0.000000009521 -341.464030305341 -0.000000007110 -341.464030305583 -0.000000000243 -341.464030305598 -0.000000000014 -341.464030305598 -0.000000000001 -341.464030306 17 3.401886426983e+02 -1.372459277472e+03 4.036458320981e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05969481e-01 2.00372862e+00 3.62746209e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 0.009349582 -0.067680378 -0.000000006 0.001705613 -0.012169660 -0.000012168 0.004417004 0.014107394 0.000013342 0.017230429 -0.000424387 -0.000001554 -0.003403676 0.064688154 0.000002819 -0.015783033 -0.006988059 0.000001225 -0.011438473 0.004674008 -0.000000883 -0.003274941 0.008492440 0.000000507 0.006298926 0.000840520 -0.000000568 -0.002835870 -0.002707901 0.002606426 -0.002835327 -0.002709621 -0.002603787 0.002226597 0.004059839 -0.000001269 -0.006354208 0.005329068 0.000002795 0.002349155 -0.004760055 0.008835956 0.002348222 -0.004751362 -0.008842835 0.067680378 0.015240100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -341.482036978059 -341.482408069023 -0.000371090964 -341.482245260590 0.000162808433 -341.482463089274 -0.000217828684 -341.482475899043 -0.000012809769 -341.482456515591 0.000019383452 -341.482456521142 -0.000000005551 -341.482456555278 -0.000000034136 -341.482456568473 -0.000000013195 -341.482456571912 -0.000000003439 -341.482456572529 -0.000000000616 -341.482456572544 -0.000000000015 -341.482456572547 -0.000000000003 -341.482456573 13 3.398476103267e+02 -1.366859644638e+03 4.009212344926e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948443. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 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 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 -18.729330 -14.048213 -14.018612 -9.998900 -9.922760 -9.913012 -9.903710 -0.950325 -0.887377 -0.745767 -0.719866 -0.642337 -0.560911 -0.509155 -0.471192 -0.459507 -0.448739 -0.392077 -0.378094 -0.359304 -0.349978 -0.340784 -0.317692 -0.233213 -0.222193 -0.215298 -0.203375 -0.069348 0.037847 0.051549 0.066874 0.097423 0.113086 0.126692 0.144648 0.146215 0.157123 0.157908 0.184315 0.236208 0.245425 0.246825 0.255885 0.288406 0.290809 0.330252 0.344697 0.365926 0.370668 0.398660 0.402264 0.408591 0.449283 0.478429 0.496033 0.522003 0.542315 0.585767 0.589713 0.612510 0.654955 0.749595 0.773993 0.799246 0.839412 0.865358 0.904138 0.931168 0.940219 0.958701 1.007899 1.047693 1.062052 1.135943 1.229858 1.292535 1.339178 1.415896 1.683407 22.319566 22.501735 22.604812 22.702805 31.398142 31.472934 41.558014 29.117970 22.047090 22.050642 15.958211 15.957048 15.955124 15.956659 2.312981 2.308508 1.804236 1.684724 1.550480 1.687524 1.461938 1.324387 1.311604 1.557421 1.235769 0.954915 1.808535 1.415994 1.647724 1.366190 1.304252 2.021862 1.859969 2.262049 1.668365 1.908287 1.585662 1.238159 1.158994 1.489937 1.442839 1.579217 1.345940 0.907070 1.131055 1.694468 1.666259 1.262685 1.342063 1.404934 1.253838 1.296672 1.433955 1.727979 2.572630 1.642961 1.961643 1.333442 1.771624 2.761142 2.426361 1.836083 2.484597 2.418245 1.840118 2.992961 1.998069 2.148161 2.346866 2.678734 2.756320 2.959987 3.001657 2.935892 2.716573 3.160570 3.091004 2.733627 2.512468 2.568675 2.857826 2.963844 2.878769 2.902179 3.570688 5.136019 57.409487 57.399133 57.388967 57.392804 80.092499 80.054171 105.845367 3.398476103267D+02 PT389.100S 2017-11-28T02:22:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C H H H H H H H H -0.204837 -0.444951 -0.470835 -0.364459 0.286579 -0.070388 -0.746628 0.216290 0.261246 0.232687 0.232690 0.225339 0.283099 0.282092 0.282077 0.00000 -9.91301 -9.90371 -0.95032 -0.88738 -0.74577 -0.71987 -0.64234 -0.56091 -0.50916 -0.47119 -0.45951 -0.44874 -0.39208 -0.37809 -0.35930 -0.34998 -0.34078 -0.31769 -0.23321 -0.22219 -0.21530 -0.20338 -0.06935 0.03785 0.05155 0.06687 0.09742 0.11309 0.12669 0.14465 0.14621 0.15712 0.15791 0.18432 0.23621 0.24542 0.24683 0.25589 0.28841 0.29081 0.33025 0.34470 0.36593 0.37067 0.39866 0.40226 0.40859 0.44928 0.47843 0.49603 0.52200 0.54232 0.58577 0.58971 0.61251 0.65496 0.74960 0.77399 0.79925 0.83941 0.86536 0.90414 0.93117 0.94022 0.95870 1.00790 1.04769 1.06205 1.13594 1.22986 1.29253 1.33918 1.41590 1.68341 22.31957 22.50174 22.60481 22.70280 31.39814 31.47293 41.55801 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 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 -18.72933 -14.04821 -14.01861 -9.99890 -9.92276 -9.91301 -9.90371 -0.95032 -0.88738 -0.74577 -0.71987 -0.64234 -0.56091 -0.50916 -0.47119 -0.45951 -0.44874 -0.39208 -0.37809 -0.35930 -0.34998 -0.34078 -0.31769 -0.23321 -0.22219 -0.21530 -0.20338 -0.06935 0.03785 0.05155 0.06687 0.09742 0.11309 0.12669 0.14465 0.14621 0.15712 0.15791 0.18432 0.23621 0.24542 0.24683 0.25589 0.28841 0.29081 0.33025 0.34470 0.36593 0.37067 0.39866 0.40226 0.40859 0.44928 0.47843 0.49603 0.52200 0.54232 0.58577 0.58971 0.61251 0.65496 0.74960 0.77399 0.79925 0.83941 0.86536 0.90414 0.93117 0.94022 0.95870 1.00790 1.04769 1.06205 1.13594 1.22986 1.29253 1.33918 1.41590 1.68341 22.31957 22.50174 22.60481 22.70280 31.39814 31.47293 41.55801 0.58057 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.09235 0.07443 -0.03427 -0.00527 -0.01622 -0.02937 -0.01965 0.00289 0.00001 0.02785 -0.01876 0.00000 0.03966 0.00002 0.03456 -0.02187 0.00000 0.00001 -0.00416 0.00246 0.00000 0.00003 -0.00540 -0.01870 -0.00574 -0.00981 -0.01290 0.00035 0.00000 -0.00001 -0.00412 0.03377 0.02365 0.03892 0.00008 0.00351 0.00275 0.00001 -0.00828 -0.02184 -0.00250 0.00001 -0.00790 0.00000 -0.00793 0.02225 0.00396 -0.00001 -0.00162 -0.02344 0.00006 0.01728 0.00644 -0.00224 0.00039 -0.00001 0.00138 -0.00021 0.00315 0.00896 -0.00001 0.00317 0.00714 -0.01276 0.00001 -0.00060 -0.00377 -0.01302 -0.01040 -0.01600 0.03093 0.14787 -0.00415 -0.00248 -0.00018 0.00064 -0.00379 -0.00482 -1.73063 0.45929 0.00003 0.00001 -0.00003 0.00002 0.00002 0.00000 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-0.01471 0.02769 0.00758 -0.01609 -0.07116 0.05355 0.00969 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13252 0.85921 0.97300 0.84891 1.29794 1.03917 1.04142 0.45883 0.23413 0.39563 1.15919 0.83118 0.82643 0.71099 0.88463 0.98451 1.21073 0.12030 0.16562 0.50336 1.15942 0.83105 0.85076 0.76980 0.87665 1.17851 0.97492 0.22838 0.44451 0.19352 1.17440 0.81415 0.75588 0.49360 0.89739 0.92176 0.79637 0.06239 0.13522 0.28146 1.17458 0.81416 0.79662 0.20371 0.89681 0.85004 0.73397 0.10260 0.02343 0.17029 1.17452 0.81415 0.76626 0.48391 0.90848 0.95553 0.68900 -0.03253 0.10426 0.20229 1.17421 0.81438 0.72628 0.71436 0.88059 0.92625 0.92213 0.14288 0.21806 0.21704 0.51394 0.27296 0.50901 0.23444 0.50484 0.26114 0.50484 0.26114 0.51018 0.26453 0.49462 0.19087 0.49685 0.19885 0.49684 0.19886 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C H H H H H H H H -0.280749 -0.396957 -0.507530 -0.332615 0.233790 -0.065868 -0.736182 0.213105 0.256555 0.234022 0.234025 0.225292 0.314512 0.304300 0.304301 0.00000 -6.67796518e-01 8.72893824e-01 5.22519107e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6974 2.2187 0.0001 2.7935 -36.0309 -43.2123 -42.3058 -1.1137 0.0006 -0.0002 4.4854 -2.6960 -1.7895 -1.1137 0.0006 -0.0002 -12.9033 -11.1016 0.0060 -8.9548 -27.1879 0.0056 6.6534 -10.0249 0.0010 0.0007 -1139.0603 -172.1353 -52.5161 -98.1082 0.0134 -24.4295 -0.0022 0.0028 0.0001 -253.9912 -184.7024 -43.5024 0.0032 0.0000 -8.1710 0 -341.4824566 4.377E-9 7.806E-4 3.3348072,-2.0043859,-1.3304213,-0.8279793,0.0004302,-0.0001197 C01 [X(C4H8N2O1)] -0.6677965 0.8728938 0.0000523 @ 0.000284143 -0.002449245 -0.000033054 -0.000683645 -0.001016468 -0.000020134 0.001074115 -0.000785779 -0.000004065 0.000270394 -0.000795937 -0.000023889 0.000039656 0.003965215 0.000085784 -0.000521461 0.000372345 -0.000003884 -0.000252245 0.000303914 0.000004736 -0.000076721 0.000089167 -0.000001828 0.000344136 -0.000118063 -0.000000910 0.000192567 -0.000088227 -0.000049664 0.000194942 -0.000088672 0.000049466 0.000224372 -0.000091024 -0.000000193 -0.000329151 -0.000061905 -0.000004526 -0.000383273 0.000380711 -0.000185650 -0.000377830 0.000383969 0.000187811 92.0556 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,7.1/rA:15O1NNC3C3C3CHHHHHHHH/rB:;s2;;s1s2s4;s4;s6;s4;s6;s7;s7;s7;s2;s3;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000219399 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0556 0 1 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,7.1/rA:15O1NNC3C3C3CHHHHHHHH/rB:;s2;;s1s2s4;s4;s6;s4;s6;s7;s7;s7;s2;s3;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4999.inp" -scrdir="/scratch/" chk=000219399-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 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 (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| 0.003952 0.000781 0.011838 0.003932 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.686344e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 284.6083329328 86 200 86 27 27 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,7.1/rA:15O1NNC3C3C3CHHHHHHHH/rB:;s2;;s1s2s4;s4;s6;s4;s6;s7;s7;s7;s2;s3;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.324888 0.000000 2.824390 1.418445 0.000000 2.451124 2.428969 3.774944 0.000000 1.269000 1.400227 2.474113 1.493880 0.000000 2.920004 3.690835 4.942670 1.360747 2.483967 0.000000 4.425138 4.979541 6.313933 2.550897 3.912722 1.505915 0.000000 3.398551 2.606711 4.024704 1.099244 2.236424 2.142086 2.813616 0.000000 2.557511 4.016413 5.068243 2.100632 2.640871 1.100235 2.238600 3.092371 0.000000 4.914840 5.647528 6.941045 3.274890 4.534616 2.162569 1.107807 3.587334 2.602494 0.000000 4.914937 5.647666 6.941232 3.274891 4.534605 2.162578 1.107807 3.587341 2.602501 1.772472 0.000000 4.974714 5.024684 6.427074 2.719448 4.207051 2.179373 1.103895 2.525567 3.148366 1.792319 1.792320 0.000000 3.247698 1.020868 2.072590 2.596983 2.124232 3.955289 5.031277 2.325060 4.516524 5.742483 5.742609 4.850577 0.000000 2.828833 2.022658 1.031185 4.126279 2.761709 5.179896 6.590884 4.496732 5.178536 7.076878 7.285135 6.791444 2.749962 0.000000 2.828595 2.022630 1.031188 4.126213 2.761415 5.179863 6.590927 4.496739 5.178445 7.284976 7.077136 6.791527 2.750026 1.685782 0.000000 C4H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0556 AuxInfo=1/0/N:7,6,4,5,3,2,1/CRV:2.3,3.3,4.3,7.1/rA:15O1NNC3C3C3CHHHHHHHH/rB:;s2;;s1s2s4;s4;s6;s4;s6;s7;s7;s7;s2;s3;s3;/rC:;;;;;;;;;;;;;;; 8.6204065 1.1728512 1.0452657 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= 1711 NPrTT= 8686 LenC2= 1648 LenP2D= 6087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 2.95D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -341.292287593711 -341.153718406236 0.138569187476 -341.422514310949 -0.268795904714 -341.464854335193 -0.042340024243 -341.479548710463 -0.014694375270 -341.482213087991 -0.002664377529 -341.482398938864 -0.000185850873 -341.482414727095 -0.000015788231 -341.482417063108 -0.000002336013 -341.482465900014 -0.000048836906 -341.482465787449 0.000000112564 -341.482465951123 -0.000000163673 -341.482465968159 -0.000000017036 -341.482465971664 -0.000000003505 -341.482465972267 -0.000000000603 -341.482465972309 -0.000000000042 -341.482465972311 -0.000000000002 -341.482465972 17 3.398475654532e+02 -1.366859511332e+03 4.009211469740e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948587. IVT= 41944 IEndB= 41944 NGot= 402653184 MDV= 395611830 LenX= 395611830 LenY= 395603993 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7935088. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.32D-15 2.08D-09 XBig12= 1.67D+02 1.08D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.32D-15 2.08D-09 XBig12= 5.14D+01 2.04D+00. 45 vectors produced by pass 2 Test12= 3.32D-15 2.08D-09 XBig12= 1.18D-01 6.03D-02. 45 vectors produced by pass 3 Test12= 3.32D-15 2.08D-09 XBig12= 7.13D-05 1.83D-03. 23 vectors produced by pass 4 Test12= 3.32D-15 2.08D-09 XBig12= 8.13D-09 1.99D-05. 2 vectors produced by pass 5 Test12= 3.32D-15 2.08D-09 XBig12= 6.31D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 205 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.581 4.622 58.038 0.000 0.001 36.538 156.302 21.347 120.479 -0.001 0.005 53.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT186.200S 2017-11-28T02:25:14.000+01:00 -18.72933 -14.04822 -14.01862 -9.99890 -9.92276 -9.91302 -9.90371 -0.95033 -0.88738 -0.74577 -0.71987 -0.64234 -0.56091 -0.50916 -0.47119 -0.45951 -0.44874 -0.39208 -0.37810 -0.35930 -0.34998 -0.34078 -0.31769 -0.23321 -0.22219 -0.21530 -0.20338 -0.06935 0.03785 0.05155 0.06687 0.09742 0.11308 0.12669 0.14465 0.14621 0.15713 0.15791 0.18431 0.23620 0.24541 0.24683 0.25588 0.28839 0.29078 0.33023 0.34469 0.36591 0.37065 0.39865 0.40225 0.40857 0.44927 0.47842 0.49604 0.52200 0.54230 0.58576 0.58971 0.61251 0.65495 0.74958 0.77400 0.79924 0.83941 0.86536 0.90414 0.93117 0.94022 0.95869 1.00789 1.04770 1.06206 1.13594 1.22985 1.29253 1.33917 1.41590 1.68339 22.31956 22.50173 22.60481 22.70280 31.39814 31.47293 41.55801 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C H H H H H H H H -0.280713 -0.396918 -0.507538 -0.332628 0.233689 -0.065853 -0.736186 0.213117 0.256561 0.234022 0.234025 0.225295 0.314509 0.304308 0.304309 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N N C C C C -0.280713 -0.082410 0.101079 -0.119511 0.233689 0.190708 -0.042843 0.00000 6.18729781e-01 -9.08350935e-01 5.26039212e-05 9.85806469e+01 4.62179675e+00 5.80377296e+01 -4.09549272e-04 5.77935163e-04 3.65382250e+01 -3.0429 -0.0006 -0.0001 0.0006 9.4618 16.1225 80.7036 120.4969 144.0978 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 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 80.5923 120.1652 144.0960 152.6217 202.7360 250.2824 278.3266 371.9206 430.6395 537.5400 679.8524 730.1966 792.3969 836.9397 913.6144 981.4833 984.7022 1054.0230 1080.7240 1143.4222 1239.3305 1285.8096 1287.8933 1322.2055 1394.0953 1437.4305 1458.5839 1466.8542 1606.6756 1675.3749 1683.9803 2967.4100 3040.4876 3079.4513 3099.0945 3112.4135 3381.7158 3492.6453 3549.7315 2.5253 1.2673 3.6508 1.4237 1.5439 2.8514 4.2983 3.8348 4.3273 1.1815 2.5179 3.5914 1.8568 2.0723 1.9320 1.0726 4.1461 1.5872 1.9589 2.9006 2.1167 1.1590 1.3281 1.6407 1.2314 1.6570 1.0473 1.0740 7.9565 4.4521 1.1244 1.0370 1.0959 1.0979 1.0939 1.0893 1.0428 1.0982 1.0794 0.0097 0.0108 0.0447 0.0195 0.0374 0.1052 0.1962 0.3125 0.4728 0.2011 0.6857 1.1282 0.6869 0.8553 0.9501 0.6088 2.3687 1.0389 1.3480 2.2344 1.9155 1.1290 1.2979 1.6900 1.4100 2.0172 1.3128 1.3615 12.1012 7.3628 1.8786 5.3800 5.9689 6.1340 6.1903 6.2172 7.0266 7.8933 8.0136 0.1058 24.2873 0.6288 0.8989 0.0143 6.8753 26.4219 1.4309 5.0646 187.4645 0.5030 6.8344 135.5375 4.2870 37.3750 68.8386 2.4233 0.3174 9.3317 3.5543 40.5012 0.0568 24.2121 23.1755 14.3218 147.8135 16.5223 45.8468 154.1895 82.1956 23.4393 21.2660 19.1427 17.4482 10.3176 19.7220 0.1228 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