Gaussian 09 GINC-KIMIK2125 CBGUSER 000029483 EM64L-G09RevD.01 3-May-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 156.05649999999997 0 1 AuxInfo=1/0/N:11,9,10,5,6,7,8,1,2,3,4/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,5.2,8.1,9.1,10.1,11.1/rA:13O1O1O1O1NN2NNC3C3C3HH/rB:;;;;;s1s2;s3s4;s5s7;s6s8s9;s5s6;s5;s11;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21861.inp" -scrdir="/scratch/" chk=000029483.chk nprocshared=8 mem=31GB #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 000029483 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 16 14 14 14 14 12 12 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 5 6 6 7 8 9 11 7 7 8 8 9 11 12 10 11 9 10 10 13 1.2657 1.2656 1.2637 1.2636 1.3665 1.3672 1.0117 1.3724 1.3146 1.3977 1.4017 1.3751 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 1 1 2 3 3 4 5 5 7 6 6 8 5 5 6 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 11 2 9 9 4 10 10 7 10 10 8 9 9 6 13 13 107.4452 126.5191 126.0357 104.7547 120.2697 119.8589 119.8714 120.591 119.7002 119.7088 122.3493 104.8298 132.8208 119.683 111.1677 129.1493 111.8026 122.0964 126.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 9 9 12 12 11 11 10 10 1 1 2 2 3 3 4 4 5 5 7 7 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 10 10 11 11 9 9 9 9 10 10 10 10 10 10 10 10 7 10 7 10 6 13 6 13 8 9 5 13 5 10 5 10 6 9 6 9 6 8 6 8 -179.9198 -0.0135 0.0645 179.9708 -0.0098 -179.9933 -179.9942 0.0223 -179.9868 -0.0376 0.0285 -179.9887 179.8838 0.0073 -0.1425 179.9811 179.937 -0.0019 -0.0759 179.9852 0.0319 179.975 179.9239 -0.133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 13 13 13 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= 2485 NPrTT= 13440 LenC2= 2353 LenP2D= 8775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.68D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01642 0.01705 0.01720 0.02042 0.02069 0.02130 0.02273 0.02299 0.02423 0.09813 0.12656 0.15989 0.20940 0.22713 0.24653 0.24948 0.25000 0.26448 0.31708 0.35904 0.39485 0.40241 0.45402 0.45749 0.46302 0.50117 0.51739 0.58906 0.63752 0.71438 0.77608 0.78240 0.78817 RFO step: Lambda=-1.06295969D-06. 1 2 3 0.00098152 0.00000106 0.00000000 0.00000157 0.00000102 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.41058 2.47220 2.43529 2.42518 2.63273 2.60461 1.93806 2.61262 2.55502 2.76127 2.78829 2.67777 2.05314 1.88555 2.12224 2.27540 1.84308 2.17791 2.11129 1.99398 2.19184 2.04624 2.04511 2.02177 1.82589 2.43553 2.08083 1.92869 2.27367 1.94157 2.16061 2.18100 -3.14053 0.00036 0.00097 -3.14133 -0.00011 3.14145 3.14159 -0.00003 -3.14043 0.00043 -0.00019 3.14143 3.13780 -0.00274 -0.00250 3.14015 3.13568 -0.00501 -0.00597 3.13653 -0.00049 3.14026 3.14012 -0.00231 0.00005 -0.00006 0.00006 -0.00001 0.00010 -0.00013 -0.00001 0.00005 0.00002 -0.00033 -0.00008 0.00019 0.00002 0.00000 0.00011 -0.00011 0.00015 0.00029 0.00007 -0.00036 -0.00014 0.00005 0.00008 -0.00019 0.00007 0.00013 0.00004 -0.00020 0.00016 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00006 -0.00005 -0.00007 -0.00006 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00042 -0.00026 0.00003 0.00030 -0.00025 0.00019 -0.00004 0.00038 -0.00015 -0.00053 -0.00007 -0.00006 0.00003 -0.00013 0.00060 -0.00046 0.00041 0.00045 0.00008 -0.00054 -0.00039 0.00040 -0.00002 -0.00027 0.00053 -0.00026 0.00009 -0.00064 0.00055 -0.00018 -0.00022 0.00040 -0.00011 -0.00015 -0.00006 -0.00010 0.00003 0.00006 -0.00002 0.00001 -0.00014 -0.00019 0.00010 0.00007 0.00029 0.00035 -0.00003 0.00003 0.00041 0.00048 0.00051 0.00058 0.00021 0.00015 0.00016 0.00009 -0.00025 0.00012 0.00004 -0.00019 0.00030 -0.00029 -0.00002 -0.00017 -0.00002 -0.00017 -0.00031 0.00044 0.00001 0.00009 0.00022 -0.00031 -0.00010 0.00029 -0.00015 -0.00014 -0.00006 -0.00023 0.00029 0.00010 -0.00034 0.00024 -0.00012 0.00016 -0.00004 0.00019 0.00003 -0.00021 0.00024 -0.00007 0.00022 -0.00009 -0.00006 0.00003 -0.00004 0.00005 0.00013 -0.00020 0.00016 0.00007 0.00006 0.00052 -0.00234 -0.00189 -0.00351 -0.00311 -0.00111 -0.00070 0.00017 -0.00021 -0.00025 -0.00063 0.00017 -0.00014 0.00007 0.00010 0.00005 -0.00010 -0.00006 0.00021 -0.00017 -0.00070 -0.00038 0.00038 0.00004 -0.00005 0.00082 -0.00077 0.00031 0.00074 -0.00007 -0.00067 -0.00045 0.00017 0.00027 -0.00018 0.00020 -0.00002 -0.00004 -0.00047 0.00051 0.00001 -0.00020 0.00018 0.00013 -0.00021 0.00016 -0.00018 -0.00003 0.00009 -0.00006 0.00006 -0.00001 -0.00040 0.00026 0.00014 0.00036 0.00087 -0.00237 -0.00186 -0.00310 -0.00262 -0.00060 -0.00012 0.00038 -0.00006 -0.00010 -0.00054 2.41075 2.47206 2.43536 2.42529 2.63278 2.60452 1.93800 2.61283 2.55484 2.76057 2.78792 2.67815 2.05318 1.88550 2.12306 2.27463 1.84339 2.17866 2.11122 1.99331 2.19140 2.04641 2.04538 2.02159 1.82608 2.43551 2.08079 1.92822 2.27417 1.94158 2.16041 2.18119 -3.14040 0.00014 0.00113 -3.14152 -0.00014 3.14155 3.14153 0.00003 -3.14044 0.00003 0.00007 3.14157 3.13816 -0.00187 -0.00487 3.13829 3.13258 -0.00763 -0.00656 3.13641 -0.00011 3.14020 3.14003 -0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000106 0.004328 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.135851e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 5 5 6 6 7 8 9 11 7 7 8 8 9 11 12 10 11 9 10 10 13 1.2756 1.3082 1.2887 1.2834 1.3932 1.3783 1.0256 1.3825 1.3521 1.4612 1.4755 1.417 1.0865 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 9 9 11 10 1 1 2 3 3 4 5 5 7 6 6 8 5 5 6 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 11 2 9 9 4 10 10 7 10 10 8 9 9 6 13 13 108.0339 121.5953 130.3708 105.6007 124.7852 120.968 114.2468 125.5832 117.2409 117.1759 115.8389 104.6156 139.5455 119.2227 110.5058 130.2714 111.2439 123.7938 124.9622 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 11 11 12 12 9 9 12 12 11 11 10 10 1 1 2 2 3 3 4 4 5 5 7 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 11 11 11 11 10 10 11 11 9 9 9 9 10 10 10 10 10 10 10 7 10 7 10 6 13 6 13 8 9 5 13 5 10 5 10 6 9 6 9 6 8 6 -179.9392 0.0204 0.0554 -179.9851 -0.0062 179.9919 179.9998 -0.002 -179.9332 0.0245 -0.0112 179.9907 179.7828 -0.1568 -0.1433 179.9171 179.6612 -0.2868 -0.3418 179.7102 -0.028 179.9236 179.9159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 0 156.05649999999997 AuxInfo=1/0/N:11,9,10,5,6,7,8,1,2,3,4/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,5.2,8.1,9.1,10.1,11.1/rA:13O1O1O1O1NN2NNC3C3C3HH/rB:;;;;;s1s2;s3s4;s5s7;s6s8s9;s5s6;s5;s11;/rC:;;;;;;;;;;;;; 0.000000 2.195145 0.000000 2.377565 4.268932 0.000000 4.298515 5.691740 2.195222 0.000000 3.561475 2.759815 4.183714 4.440175 0.000000 4.279681 4.530136 3.546085 2.709251 2.220857 0.000000 1.265671 1.265632 3.020619 4.458987 2.421745 3.642714 0.000000 3.056455 4.456981 1.263726 1.263606 3.551094 2.398683 3.210721 0.000000 2.305827 2.305938 2.896221 3.615294 1.366533 2.266601 1.397668 2.507951 0.000000 2.963832 3.635030 2.305909 2.305908 2.172638 1.372410 2.541113 1.401741 1.375137 0.000000 4.501061 4.091014 4.430563 3.985258 1.367155 1.314567 3.542207 3.458569 2.203795 2.128509 0.000000 3.993160 2.595164 5.025764 5.443754 1.011651 3.187643 2.741197 4.510108 2.129840 3.158243 2.125996 0.000000 5.538819 4.890806 5.489488 4.837665 2.146415 2.137776 4.511334 4.463406 3.232994 3.183607 1.080690 2.538389 0.000000 1.6791871 1.1846617 0.6946140 -14.23158 -14.13909 -14.06588 -10.06016 -10.03891 -10.03375 -1.17351 -1.15322 -1.04928 -0.99818 -0.97788 -0.90575 -0.83504 -0.76709 -0.69861 -0.64930 -0.57581 -0.55756 -0.53771 -0.51784 -0.50453 -0.49752 -0.47895 -0.46041 -0.45891 -0.43963 -0.33771 -0.30603 -0.30313 -0.29490 -0.29102 -0.27747 -0.27454 -0.26004 -0.22049 -0.17672 -0.13146 -0.07363 -0.00816 0.00008 0.04202 0.06990 0.08520 0.10989 0.11434 0.14784 0.15805 0.17291 0.20184 0.22009 0.22330 0.23887 0.25321 0.26352 0.29992 0.30730 0.32167 0.34272 0.36573 0.40200 0.41796 0.45325 0.47996 0.48726 0.49061 0.50374 0.51477 0.53001 0.54553 0.56818 0.58144 0.58660 0.62547 0.64757 0.66783 0.68719 0.70400 0.70882 0.72238 0.75608 0.77111 0.80085 0.80976 0.83450 0.84348 0.88578 0.97892 1.00529 1.09807 1.10089 1.24832 1.28690 1.30989 1.42587 1.52528 1.59927 1.72361 1.79644 22.26015 22.39910 22.59602 31.28222 31.31561 31.37255 31.47369 41.43001 41.46100 41.53878 41.56943 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 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 -18.82671 -18.82100 -18.80495 -18.80293 -14.25410 -14.23158 -14.13909 -14.06588 -10.06016 -10.03891 -10.03375 -1.17351 -1.15322 -1.04928 -0.99818 -0.97788 -0.90575 -0.83504 -0.76709 -0.69861 -0.64930 -0.57581 -0.55756 -0.53771 -0.51784 -0.50453 -0.49752 -0.47895 -0.46041 -0.45891 -0.43963 -0.33771 -0.30603 -0.30313 -0.29490 -0.29102 -0.27747 -0.27454 -0.26004 -0.22049 -0.17672 -0.13146 -0.07363 -0.00816 0.00008 0.04202 0.06990 0.08520 0.10989 0.11434 0.14784 0.15805 0.17291 0.20184 0.22009 0.22330 0.23887 0.25321 0.26352 0.29992 0.30730 0.32167 0.34272 0.36573 0.40200 0.41796 0.45325 0.47996 0.48726 0.49061 0.50374 0.51477 0.53001 0.54553 0.56818 0.58144 0.58660 0.62547 0.64757 0.66783 0.68719 0.70400 0.70882 0.72238 0.75608 0.77111 0.80085 0.80976 0.83450 0.84348 0.88578 0.97892 1.00529 1.09807 1.10089 1.24832 1.28690 1.30989 1.42587 1.52528 1.59927 1.72361 1.79644 22.26015 22.39910 22.59602 31.28222 31.31561 31.37255 31.47369 41.43001 41.46100 41.53878 41.56943 -0.00048 0.58051 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06153 0.00768 0.01561 -0.08673 -0.01584 -0.00148 0.03291 0.02639 -0.02456 0.01037 -0.01861 0.03036 0.00002 -0.05179 0.00006 -0.00813 0.01685 0.00037 -0.05617 0.00891 -0.00001 -0.00273 0.00000 -0.00001 0.00458 0.00634 0.00001 0.00161 -0.00938 0.00000 -0.00002 0.00001 -0.00003 0.00258 -0.01141 0.00372 -0.02764 -0.02594 -0.02229 -0.00612 -0.02508 0.02097 0.00002 -0.00910 0.02223 0.00833 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0.00061 0.00056 0.00106 0.00082 0.00365 0.00373 0.00091 -0.00980 -0.00495 -0.01014 0.00167 -0.00284 0.00271 -0.02020 0.00053 0.00966 0.00694 0.00370 -0.02506 0.00002 0.02143 -0.00025 -0.07003 -0.11484 0.00036 -0.05499 -0.06094 -0.00002 -0.07752 0.00028 0.00008 -0.02012 0.06366 0.00027 -0.01005 0.00335 -0.00012 -0.00001 -0.00003 -0.00015 -0.03104 -0.31516 -0.52560 -0.31854 -0.34947 -0.21412 -0.85789 0.85196 0.60861 -0.00197 -0.20270 -1.32872 -0.10763 2.69114 0.00363 -0.38437 -0.00382 -0.55264 0.71978 -0.70420 -0.18316 0.06075 -0.00116 0.06978 0.55755 -0.00367 0.00355 -0.00181 -0.07097 0.07537 -0.52325 -1.19894 0.00316 0.00046 -0.10450 -0.00173 -1.54628 1.72811 -0.00461 -0.60000 -0.60530 -0.67936 0.00349 0.52775 0.27155 -0.13842 -0.69444 -0.12486 -0.43860 -3.60938 -1.52454 0.91169 -1.25294 0.25110 -0.21764 0.48113 -0.13977 0.20316 0.04725 -0.22531 -0.01954 -0.01456 -0.04941 -0.01645 -0.06015 -0.02466 0.00836 0.01098 0.01801 0.01049 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|13 H 1S|2S 1.13278 0.85871 0.99823 0.93426 1.37337 0.90208 1.01151 0.38823 0.17679 0.34325 1.13271 0.85886 0.98675 0.92831 0.91060 1.34098 1.05743 0.19061 0.42522 0.37231 1.13275 0.85876 0.99361 0.93012 1.32564 0.95434 1.01929 0.37311 0.20913 0.35408 1.13274 0.85881 0.99227 0.92642 0.88796 1.38475 1.02528 0.17339 0.42721 0.35159 1.15916 0.83105 0.84630 0.68596 1.04133 0.98420 1.11407 0.15253 0.09583 0.42086 1.15981 0.83021 0.90022 0.73812 1.15333 0.91001 0.85953 0.20662 -0.05159 0.26592 1.15949 0.83059 0.89487 0.56838 0.98445 0.99144 1.00484 0.11276 0.10989 0.30454 1.15950 0.83056 0.89671 0.57380 0.98408 0.99706 0.99831 0.08749 0.11198 0.30412 1.17415 0.81421 0.76963 0.16988 0.90915 0.80545 0.92620 0.02493 -0.04929 0.17989 1.17418 0.81413 0.77439 0.26105 0.88874 0.85430 0.89357 0.10689 -0.05933 0.19715 1.17434 0.81426 0.78480 0.41497 0.80549 0.98218 0.81406 0.11096 0.09957 0.18218 0.47922 0.15356 0.50956 0.20304 -3.1986 -6.9581 0.0005 7.6581 -77.9983 -56.9664 -58.3592 7.0524 -0.0057 -0.0031 -13.5570 7.4749 6.0821 7.0524 -0.0057 -0.0031 -8.5629 -51.1602 -0.0017 -14.7464 -12.7234 -0.0001 0.7538 6.2039 0.0054 0.0135 -1148.2479 -646.1272 -50.0487 28.0213 -0.0735 19.8068 -0.0228 -0.0057 0.0045 -293.8344 -162.8201 -134.7241 -0.0074 0.0303 -0.8837 0 0 0 0 0 0 0 0 0 0 0 0 0 156.05649999999997 AuxInfo=1/0/N:11,9,10,5,6,7,8,1,2,3,4/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,5.2,8.1,9.1,10.1,11.1/rA:13O1O1O1O1NN2NNC3C3C3HH/rB:;;;;;s1s2;s3s4;s5s7;s6s8s9;s5s6;s5;s11;/rC:;;;;;;;;;;;;; 0.000000 2.289715 0.000000 2.781731 4.596190 0.000000 4.725689 5.932168 2.287455 0.000000 3.596678 2.606373 4.289482 4.532691 0.000000 4.484965 4.521250 3.611513 2.737383 2.253495 0.000000 1.275623 1.308229 3.288042 4.733967 2.418794 3.756387 0.000000 3.446176 4.723226 1.288702 1.283351 3.678487 2.465836 3.487182 0.000000 2.383388 2.327365 2.982058 3.715803 1.393181 2.300411 1.461201 2.624513 0.000000 3.200575 3.731966 2.361905 2.356648 2.223775 1.382541 2.700755 1.475501 1.417015 0.000000 4.625854 3.973193 4.535936 4.058561 1.378302 1.352056 3.595809 3.576522 2.242676 2.178278 0.000000 3.877871 2.252496 5.100995 5.540527 1.025577 3.252912 2.605047 4.626605 2.118944 3.205302 2.186946 0.000000 5.656022 4.742449 5.593355 4.887607 2.178527 2.166113 4.560441 4.571019 3.284719 3.231591 1.086477 2.649696 0.000000 1.6688611 1.0518286 0.6451912 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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 2485 NPrTT= 13440 LenC2= 2335 LenP2D= 8644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.22D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -634.013875213791 -634.047824373143 -0.033949159352 -633.620459933768 0.427364439375 -633.092003319002 0.528456614766 -633.091959194653 0.000044124349 -632.814138736979 0.277820457674 -631.687292516820 1.126846220159 -630.131287248574 1.556005268246 -634.166890282074 -4.035603033500 -633.949212200547 0.217678081527 -634.283714171319 -0.334501970772 -634.274294954844 0.009419216475 -634.412790202292 -0.138495247448 -634.451051763347 -0.038261561055 -634.457358506241 -0.006306742894 -634.458716792785 -0.001358286544 -634.458766465227 -0.000049672442 -634.458780419031 -0.000013953804 -634.458783055476 -0.000002636445 -634.458786386091 -0.000003330615 -634.458789813655 -0.000003427564 -634.458790315496 -0.000000501842 -634.458790339016 -0.000000023520 -634.458790340514 -0.000000001497 -634.458790340687 -0.000000000174 -634.458790340747 -0.000000000060 -634.458790341 26 6.330673649889e+02 -2.732359319341e+03 8.428195925185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22488730. IVT= 59160 IEndB= 59160 NGot= 4160749568 MDV= 4139203119 LenX= 4139203119 LenY= 4139189682 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25841548e+00 -2.73752748e+00 1.82839972e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 8 7 7 7 7 6 6 6 1 1 0.003165243 0.023974534 0.000128512 -0.040438339 -0.036486682 -0.000068017 -0.012389938 0.030400049 -0.000121833 0.035555908 -0.021538816 0.000055799 -0.015557140 -0.013442411 0.000005171 0.027866765 0.007152969 0.000051033 -0.009820695 0.032656954 -0.000037657 0.025027264 0.026924931 0.000020907 -0.003387013 -0.002823858 0.000098552 0.012770686 -0.013716715 -0.000087437 -0.012925748 -0.029579987 -0.000036733 -0.011547502 0.001144032 -0.000008219 0.001680507 -0.004664997 -0.000000078 0.040438339 0.017315971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -634.483690690840 -634.483806926154 -0.000116235314 -634.483799280515 0.000007645638 -634.483805643056 -0.000006362541 -634.483807563849 -0.000001920793 -634.483809815027 -0.000002251177 -634.483809995685 -0.000000180659 -634.483810006242 -0.000000010556 -634.483810009803 -0.000000003561 -634.483810009932 -0.000000000129 -634.483810009946 -0.000000000014 -634.483810009956 -0.000000000010 -634.483810010 12 6.320999964781e+02 -2.694917604627e+03 8.247370643925e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22487008. IVT= 59160 IEndB= 59160 NGot= 4160749568 MDV= 4139203119 LenX= 4139203119 LenY= 4139189682 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= 6555 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 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 -18.840943 -18.835353 -18.820661 -18.819524 -14.257787 -14.237254 -14.135342 -14.067766 -10.061109 -10.043879 -10.035482 -1.151982 -1.134356 -1.028391 -0.993636 -0.978147 -0.890746 -0.806397 -0.740839 -0.679544 -0.642062 -0.565715 -0.558198 -0.520058 -0.514025 -0.503661 -0.493220 -0.478542 -0.465240 -0.449709 -0.446203 -0.331955 -0.308928 -0.302594 -0.295034 -0.288144 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|13 H 1S|2S 1.13282 0.85870 1.00137 0.93291 1.37368 0.88011 1.01609 0.41266 0.16959 0.34259 1.13278 0.85882 0.99046 0.93865 0.95745 1.25838 1.06374 0.23731 0.39966 0.38837 1.13281 0.85875 0.99703 0.93403 1.29636 0.95097 1.02602 0.39351 0.21589 0.36018 1.13280 0.85875 0.99806 0.93106 0.89268 1.35784 1.02244 0.18441 0.42053 0.35425 1.15922 0.83104 0.84550 0.71170 1.03765 0.97441 1.09987 0.17176 0.11051 0.42358 1.15989 0.83017 0.90241 0.76197 1.13233 0.90207 0.85723 0.22010 -0.03516 0.27885 1.15963 0.83055 0.89341 0.62181 0.96837 0.96764 0.98576 0.13360 0.08681 0.30738 1.15964 0.83052 0.89530 0.62541 0.96569 0.97453 0.97975 0.09283 0.11012 0.30646 1.17430 0.81422 0.76689 0.26406 0.87919 0.77577 0.91367 -0.02213 -0.05443 0.19614 1.17432 0.81417 0.77156 0.31887 0.85670 0.83618 0.87607 0.07749 -0.05857 0.20489 1.17440 0.81433 0.78439 0.42250 0.79384 0.97028 0.80641 0.09962 0.09231 0.19023 0.46872 0.15740 0.50582 0.20563 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N N N C C C H H -0.120521 -0.225623 -0.165533 -0.152819 -0.365223 -0.009850 0.045034 0.059751 0.292329 0.128327 -0.148298 0.373875 0.288551 0.00000 -1.15340230e+00 -2.43095735e+00 -2.32160725e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9317 -6.1789 -0.0006 6.8391 -78.1086 -57.4768 -59.0228 6.4557 -0.0151 0.0110 -13.2392 7.3926 5.8466 6.4557 -0.0151 0.0110 -9.2155 -47.7401 -0.0179 -14.5054 -8.8764 -0.0656 0.4676 7.0046 0.0134 0.0401 -1275.3214 -655.2302 -51.2303 15.7001 -0.2080 7.9862 0.1256 0.0274 0.0553 -317.1318 -181.4416 -136.2988 -0.0091 0.1301 -3.6380 0 -634.48381 5.653E-9 1.217E-4 -9.843019,5.4962043,4.3468147,4.7996682,-0.0112262,0.0081438 C01 [X(C3H2N4O4)] -1.1534023 -2.4309574 -0.0002322 @ 0.000092331 0.000027656 -0.000017225 0.000163016 -0.000215901 -0.000048611 0.000043068 0.000091076 -0.000057883 0.000011973 0.000097843 0.000010890 -0.000073912 0.000005779 0.000023428 -0.000146987 -0.000035028 -0.000058722 0.000013464 -0.000007240 0.000104248 -0.000076368 -0.000274749 0.000058381 -0.000306251 0.000129204 -0.000049708 0.000321702 0.000321904 0.000022039 -0.000072103 -0.000012684 0.000011421 0.000045705 -0.000112708 0.000000962 -0.000015639 -0.000015151 0.000000779 156.05649999999997 AuxInfo=1/0/N:11,9,10,5,6,7,8,1,2,3,4/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,5.2,8.1,9.1,10.1,11.1/rA:13O1O1O1O1NN2NNC3C3C3HH/rB:;;;;;s1s2;s3s4;s5s7;s6s8s9;s5s6;s5;s11;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000029483 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H2N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.05649999999997 0 1 AuxInfo=1/0/N:11,9,10,5,6,7,8,1,2,3,4/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,5.2,8.1,9.1,10.1,11.1/rA:13O1O1O1O1NN2NNC3C3C3HH/rB:;;;;;s1s2;s3s4;s5s7;s6s8s9;s5s6;s5;s11;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7925.inp" -scrdir="/scratch/" chk=000029483-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 000029483 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 16 16 14 14 14 14 12 12 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 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 (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| 0.000297 0.000122 0.014781 0.003555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.899804e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 603.5966935429 114 272 114 40 40 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 156.05649999999997 AuxInfo=1/0/N:11,9,10,5,6,7,8,1,2,3,4/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,5.2,8.1,9.1,10.1,11.1/rA:13O1O1O1O1NN2NNC3C3C3HH/rB:;;;;;s1s2;s3s4;s5s7;s6s8s9;s5s6;s5;s11;/rC:;;;;;;;;;;;;; 0.000000 2.289715 0.000000 2.781731 4.596189 0.000000 4.725690 5.932168 2.287455 0.000000 3.596679 2.606374 4.289482 4.532691 0.000000 4.484965 4.521250 3.611513 2.737383 2.253495 0.000000 1.275624 1.308229 3.288041 4.733968 2.418794 3.756387 0.000000 3.446176 4.723225 1.288701 1.283352 3.678487 2.465837 3.487182 0.000000 2.383389 2.327365 2.982058 3.715803 1.393181 2.300411 1.461201 2.624513 0.000000 3.200576 3.731966 2.361905 2.356648 2.223775 1.382541 2.700755 1.475502 1.417015 0.000000 4.625855 3.973193 4.535936 4.058561 1.378302 1.352056 3.595809 3.576522 2.242676 2.178278 0.000000 3.877872 2.252496 5.100995 5.540527 1.025578 3.252912 2.605046 4.626605 2.118944 3.205302 2.186946 0.000000 5.656022 4.742449 5.593355 4.887607 2.178527 2.166113 4.560441 4.571019 3.284718 3.231591 1.086477 2.649696 0.000000 C3H2N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 156.05649999999997 AuxInfo=1/0/N:11,9,10,5,6,7,8,1,2,3,4/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,5.2,8.1,9.1,10.1,11.1/rA:13O1O1O1O1NN2NNC3C3C3HH/rB:;;;;;s1s2;s3s4;s5s7;s6s8s9;s5s6;s5;s11;/rC:;;;;;;;;;;;;; 1.6688606 1.0518286 0.6451911 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= 2485 NPrTT= 13440 LenC2= 2335 LenP2D= 8644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.22D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -634.025622758911 -634.044020755568 -0.018397996657 -631.984104246674 2.059916508893 -633.758921757587 -1.774817510913 -633.677985256835 0.080936500753 -634.436020846549 -0.758035589714 -634.277303745939 0.158717100609 -634.349217537434 -0.071913791495 -634.469062789630 -0.119845252196 -634.482928694975 -0.013865905345 -634.483624026719 -0.000695331744 -634.483762423142 -0.000138396423 -634.483767873832 -0.000005450690 -634.483769363327 -0.000001489495 -634.483807445645 -0.000038082318 -634.483807070628 0.000000375017 -634.483807405076 -0.000000334448 -634.483807562446 -0.000000157370 -634.483807592129 -0.000000029683 -634.483807600823 -0.000000008695 -634.483807603469 -0.000000002645 -634.483807603515 -0.000000000047 -634.483807603520 -0.000000000005 -634.483807604 23 6.321000000421e+02 -2.694917654920e+03 8.247371537317e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22486964. IVT= 59116 IEndB= 59116 NGot= 939524096 MDV= 917977691 LenX= 917977691 LenY= 917964254 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= 6555 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22473588. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 7.05D-15 2.38D-09 XBig12= 4.28D+02 1.45D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 7.05D-15 2.38D-09 XBig12= 8.42D+02 7.21D+00. 39 vectors produced by pass 2 Test12= 7.05D-15 2.38D-09 XBig12= 1.25D+00 1.66D-01. 39 vectors produced by pass 3 Test12= 7.05D-15 2.38D-09 XBig12= 3.14D-03 6.76D-03. 39 vectors produced by pass 4 Test12= 7.05D-15 2.38D-09 XBig12= 1.09D-06 1.58D-04. 18 vectors produced by pass 5 Test12= 7.05D-15 2.38D-09 XBig12= 2.76D-10 1.85D-06. 2 vectors produced by pass 6 Test12= 7.05D-15 2.38D-09 XBig12= 4.32D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 215 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.657 4.149 99.461 -0.071 -0.020 29.270 290.246 26.034 278.786 -0.554 -0.170 42.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT300.500S Wed May 3 05:33:31 2017 -18.84092 -18.83534 -18.82067 -18.81955 -14.25777 -14.23726 -14.13535 -14.06776 -10.06110 -10.04387 -10.03548 -1.15197 -1.13436 -1.02839 -0.99363 -0.97816 -0.89074 -0.80639 -0.74084 -0.67954 -0.64206 -0.56571 -0.55819 -0.52005 -0.51402 -0.50366 -0.49322 -0.47854 -0.46524 -0.44971 -0.44621 -0.33195 -0.30892 -0.30259 -0.29503 -0.28814 -0.28465 -0.27888 -0.27040 -0.24921 -0.18276 -0.14333 -0.08108 -0.02588 -0.01018 0.02467 0.04533 0.06424 0.08237 0.09300 0.12513 0.13852 0.15979 0.19870 0.20914 0.21282 0.22582 0.24083 0.26862 0.29585 0.31387 0.31696 0.33324 0.35076 0.36524 0.39807 0.45242 0.45394 0.47086 0.48167 0.49661 0.50627 0.51518 0.52929 0.55850 0.57581 0.58231 0.62117 0.62890 0.65502 0.65990 0.69638 0.70216 0.70362 0.74586 0.75575 0.76877 0.80586 0.85075 0.85275 0.89853 0.96593 0.99364 1.03367 1.09276 1.23794 1.27595 1.30304 1.42880 1.54914 1.56714 1.70708 1.72914 22.25655 22.38603 22.57391 31.27215 31.30125 31.36594 31.47166 41.41776 41.43252 41.51103 41.53357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N N N C C C H H -0.120582 -0.225647 -0.165513 -0.152812 -0.365291 -0.009901 0.045090 0.059686 0.292364 0.128433 -0.148218 0.373872 0.288520 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N N N N C C C -0.120582 -0.225647 -0.165513 -0.152812 0.008581 -0.009901 0.045090 0.059686 0.292364 0.128433 0.140302 0.00000 -1.38638652e+00 2.30593686e+00 2.33560649e-04 1.05657204e+02 4.14864748e+00 9.94610974e+01 -7.12595856e-02 -2.00744151e-02 2.92703578e+01 -65.7495 -6.3880 -0.0010 -0.0009 -0.0008 5.5397 6.5276 48.1482 175.9789 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 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 -65.7483 48.1470 175.9785 179.5207 233.5063 234.1316 370.9151 390.1493 490.9750 582.6068 586.0498 623.1789 693.9739 728.8837 733.8460 764.8333 794.4417 838.5345 906.2476 1026.1111 1113.9540 1148.5045 1179.5414 1221.0679 1255.7312 1310.3822 1370.0356 1374.1853 1398.4135 1438.7538 1473.7774 3257.9916 3515.3360 15.6946 14.5699 8.4419 14.9812 8.4950 7.4763 10.5985 12.2472 11.4274 7.9057 8.5928 4.5561 9.6350 14.2661 9.5061 14.0492 1.1862 1.4374 8.2671 3.1461 2.0999 4.7201 5.3873 3.4025 6.7585 6.3988 4.1525 9.4887 13.0716 4.1475 5.3126 1.1007 1.0824 0.0400 0.0199 0.1540 0.2845 0.2729 0.2415 0.8591 1.0984 1.6230 1.5810 1.7388 1.0425 2.7339 4.4655 3.0162 4.8421 0.4411 0.5955 4.0004 1.9517 1.5353 3.6683 4.4162 2.9890 6.2790 6.4736 4.5922 10.5572 15.0609 5.0584 6.7986 6.8838 7.8810 0.0002 0.9284 7.8242 0.6312 3.2239 1.6582 0.3868 4.6304 1.8350 0.1812 6.8535 23.0570 2.8371 53.2130 3.1090 27.2352 132.8608 0.8021 0.1956 25.7990 31.5148 92.7867 53.0048 237.4005 16.8921 69.5732 22.3173 113.3193 185.1960 21.9207 3.1787 2.5280 122.4337 8 8 8 8 7 7 7 7 6 6 6 1 1 0.00 0.00 -0.44 0.00 0.00 0.12 0.00 0.00 0.70 0.00 0.00 -0.51 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 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