Gaussian 09 GINC-KIMIK2077 CBGUSER 000116012 EM64L-G09RevD.01 29-Aug-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 132.07639999999998 0 1 AuxInfo=1/0/N:5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1,9.1,10.1/rA:14O1O1N1N1CCC3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s3s7;s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15609.inp" -scrdir="/scratch/" chk=000116012.chk nprocshared=4 mem=3GB #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 000116012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 (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 5 6 6 6 7 8 7 8 9 10 6 7 11 12 8 13 14 9 10 1.2231 1.2232 1.1603 1.1603 1.5265 1.5146 1.0968 1.0966 1.5145 1.0966 1.0966 1.445 1.445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 11 5 5 5 8 8 13 1 1 5 2 2 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 11 12 11 12 12 8 13 14 13 14 14 5 9 9 6 10 10 112.881 109.7081 109.7274 108.2146 108.3277 107.8417 112.8732 109.7082 109.7271 108.2171 108.3327 107.8427 125.1944 119.2292 115.5753 125.2062 119.2158 115.5768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 3 4 3 4 9 10 9 10 7 8 7 8 11 13 11 13 -1 -1 -2 -2 180.0417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0396 179.9927 180.0009 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 7 7 7 11 11 11 12 12 12 6 6 11 11 12 12 5 5 13 13 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 13 14 8 13 14 8 13 14 1 9 1 9 1 9 2 10 2 10 2 10 -178.6039 -57.8383 60.4698 -57.8364 62.9292 -178.7627 60.4706 -178.7638 -60.4557 -0.9565 179.4107 -122.5717 57.7956 120.7622 -58.8706 -1.0154 179.3873 -122.6274 57.7753 120.7013 -58.8961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2164 LenP2D= 7970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.73D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00361 0.00523 0.00574 0.01468 0.01495 0.03365 0.03737 0.03918 0.04101 0.05276 0.05279 0.05459 0.06205 0.09457 0.09700 0.13009 0.13146 0.20951 0.21830 0.22191 0.25000 0.25000 0.26228 0.28841 0.30898 0.32244 0.33453 0.34049 0.34062 0.34064 0.38128 0.38910 0.78485 0.94022 1.17991 1.27608 RFO step: Lambda=-2.13555210D-08. 1 2 0.00071246 0.00000022 0.00000027 0.00000024 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 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.37455 2.37455 2.25799 2.25799 2.90080 2.87052 2.09479 2.09477 2.87052 2.09479 2.09477 2.79608 2.79608 1.95567 1.94110 1.94131 1.89944 1.89938 1.82162 1.95567 1.94110 1.94130 1.89945 1.89936 1.82162 2.17270 2.10210 2.00839 2.17270 2.10210 2.00839 3.15299 3.15287 3.13505 3.13507 -3.13437 -1.00400 1.01842 -1.00402 1.12634 -3.13442 1.01840 -3.13442 -1.11200 0.00210 -3.13972 -2.15187 0.98950 2.15629 -0.98553 0.00205 -3.13982 -2.15193 0.98939 2.15623 -0.98564 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00005 -0.00005 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00010 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00006 -0.00006 -0.00003 -0.00005 -0.00003 0.00005 0.00008 0.00000 -0.00003 -0.00005 -0.00003 0.00004 0.00008 0.00000 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00007 0.00003 -0.00010 -0.00009 -0.00011 -0.00011 -0.00017 -0.00011 -0.00011 -0.00017 -0.00017 -0.00017 -0.00023 0.00015 0.00009 0.00020 0.00014 0.00014 0.00008 0.00013 0.00012 0.00018 0.00017 0.00012 0.00011 0.00005 0.00005 0.00002 0.00002 0.00012 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00008 -0.00008 -0.00006 0.00001 0.00008 -0.00007 0.00008 -0.00005 -0.00007 0.00001 0.00008 -0.00007 0.00009 -0.00004 -0.00001 -0.00005 0.00006 -0.00002 -0.00003 0.00005 -0.00038 0.00028 0.00005 -0.00002 -0.00042 -0.00056 -0.00055 -0.00055 -0.00068 -0.00068 -0.00054 -0.00068 -0.00068 0.00044 0.00045 0.00052 0.00052 0.00057 0.00057 0.00046 0.00049 0.00055 0.00057 0.00059 0.00061 0.00005 0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00007 0.00000 -0.00002 -0.00007 -0.00014 -0.00014 -0.00009 -0.00004 0.00005 -0.00002 0.00016 -0.00005 -0.00010 -0.00004 0.00005 -0.00003 0.00017 -0.00005 0.00005 -0.00012 0.00007 0.00005 -0.00010 0.00005 -0.00031 0.00032 -0.00004 -0.00011 -0.00053 -0.00067 -0.00072 -0.00066 -0.00079 -0.00085 -0.00071 -0.00085 -0.00090 0.00059 0.00054 0.00072 0.00066 0.00070 0.00065 0.00059 0.00061 0.00073 0.00075 0.00071 0.00073 2.37460 2.37460 2.25798 2.25798 2.90082 2.87052 2.09477 2.09470 2.87052 2.09477 2.09471 2.79594 2.79594 1.95557 1.94106 1.94136 1.89942 1.89954 1.82157 1.95557 1.94106 1.94135 1.89942 1.89953 1.82157 2.17275 2.10199 2.00845 2.17274 2.10200 2.00844 3.15267 3.15318 3.13501 3.13496 -3.13490 -1.00467 1.01770 -1.00468 1.12555 -3.13527 1.01768 -3.13527 -1.11290 0.00269 -3.13919 -2.15115 0.99016 2.15699 -0.98488 0.00264 -3.13921 -2.15120 0.99013 2.15693 -0.98492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000014 0.002694 0.000712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.465554e-08 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 5 6 6 6 7 8 7 8 9 10 6 7 11 12 8 13 14 9 10 1.2566 1.2566 1.1949 1.1949 1.535 1.519 1.1085 1.1085 1.519 1.1085 1.1085 1.4796 1.4796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 11 5 5 5 8 8 13 1 1 5 2 2 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 11 12 11 12 12 8 13 14 13 14 14 5 9 9 6 10 10 112.0516 111.2166 111.2288 108.8298 108.8262 104.3709 112.0516 111.2169 111.2285 108.8305 108.8254 104.3709 124.4863 120.4416 115.0721 124.4863 120.4414 115.0723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 3 4 3 9 10 9 7 8 7 11 13 11 -1 -1 -2 180.6528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.646 179.6252 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 7 7 7 11 11 11 12 12 12 6 6 11 11 12 12 5 5 13 13 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 14 8 13 14 8 13 14 1 9 1 9 1 9 2 10 2 10 2 -179.5861 -57.5251 58.3511 -57.5263 64.5348 -179.5891 58.3498 -179.5891 -63.713 0.1201 -179.8928 -123.2929 56.6942 123.5461 -56.4668 0.1176 -179.8983 -123.2964 56.6877 123.5426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1,9.1,10.1/rA:14O1O1N1N1CCC3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s3s7;s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 5.067378 0.000000 3.375436 6.109961 0.000000 6.109991 3.375291 8.471585 0.000000 2.434166 2.842371 3.534223 4.955946 0.000000 2.842370 2.434289 4.956140 3.534085 1.526474 0.000000 1.223052 4.346670 2.605297 6.053762 1.514596 2.534169 0.000000 4.346533 1.223152 6.053676 2.605239 2.533971 1.514496 3.885800 0.000000 2.304302 5.238314 1.160308 7.378861 2.504316 3.847858 1.444989 5.037004 0.000000 5.238342 2.304222 7.378874 1.160259 3.847710 2.504243 5.037116 1.444980 6.310280 0.000000 3.125871 2.779221 3.590965 5.247917 1.096782 2.159221 2.129654 2.766692 2.737397 4.123928 0.000000 3.118124 2.803712 3.603408 5.268304 1.096600 2.159331 2.130981 2.787389 2.747000 4.144580 1.772701 0.000000 2.778951 3.126159 5.248252 3.590648 2.159103 1.096622 2.766854 2.129481 4.124183 2.737153 2.509416 3.065767 0.000000 2.804074 3.118005 5.268394 3.603582 2.159350 1.096631 2.787599 2.130981 4.144654 2.747209 3.065932 2.493706 1.772608 0.000000 3.9543138 0.5397961 0.4778330 -10.06654 -9.98383 -9.98380 -9.96041 -9.96031 -1.04193 -1.04108 -0.89712 -0.89701 -0.78946 -0.72503 -0.66662 -0.60091 -0.51811 -0.49590 -0.46561 -0.44671 -0.44376 -0.43526 -0.40416 -0.38227 -0.36618 -0.35456 -0.34987 -0.34924 -0.34861 -0.34794 -0.34397 -0.27225 -0.26739 -0.14905 -0.14903 -0.05396 -0.04202 0.00744 0.01302 0.03674 0.04885 0.08571 0.11684 0.13262 0.14541 0.14780 0.16234 0.18683 0.19211 0.22681 0.22788 0.23099 0.24071 0.24833 0.26991 0.27725 0.29213 0.32875 0.33468 0.34104 0.34783 0.36345 0.37369 0.40347 0.42201 0.44543 0.47262 0.48356 0.51362 0.54069 0.57331 0.57488 0.57645 0.58123 0.66820 0.67299 0.70019 0.72511 0.76812 0.78456 0.79507 0.82746 0.83329 0.87691 0.88697 0.91482 0.99339 1.02503 1.03568 1.11723 1.14152 1.28878 1.30048 1.41699 1.58325 1.58876 22.30725 22.36791 22.52717 22.58017 22.59820 22.62536 31.44381 31.44386 41.46358 41.46803 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 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 -18.82357 -18.82356 -14.06495 -14.06493 -10.06654 -10.06654 -9.98383 -9.98380 -9.96041 -9.96031 -1.04193 -1.04108 -0.89712 -0.89701 -0.78946 -0.72503 -0.66662 -0.60091 -0.51811 -0.49590 -0.46561 -0.44671 -0.44376 -0.43526 -0.40416 -0.38227 -0.36618 -0.35456 -0.34987 -0.34924 -0.34861 -0.34794 -0.34397 -0.27225 -0.26739 -0.14905 -0.14903 -0.05396 -0.04202 0.00744 0.01302 0.03674 0.04885 0.08571 0.11684 0.13262 0.14541 0.14780 0.16234 0.18683 0.19211 0.22681 0.22788 0.23099 0.24071 0.24833 0.26991 0.27725 0.29213 0.32875 0.33468 0.34104 0.34783 0.36345 0.37369 0.40347 0.42201 0.44543 0.47262 0.48356 0.51362 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0.01832 -0.02486 0.02577 -0.05621 0.05913 0.01710 0.01374 0.03437 0.06118 -0.03399 -0.03047 -0.02084 -0.05020 0.08557 0.05979 0.03403 0.05576 -0.01096 -0.01636 -0.03057 -0.11751 -0.02948 -0.02055 -0.01731 0.05296 0.02346 0.00365 -0.02570 0.00614 -0.08251 0.01177 -0.01607 -0.04214 0.04167 -0.03336 -0.01858 0.05956 -0.06200 0.08878 -0.16774 -0.05084 0.02181 0.06221 0.05012 -0.09556 -0.03574 0.05263 0.08568 0.12881 -0.04206 -0.12253 -0.20140 -0.07270 0.10001 0.34675 0.17659 0.07921 -0.12415 -0.73810 0.76455 -0.58452 0.16292 -0.23685 -0.74876 -0.05406 0.01411 0.02490 -0.00726 0.00602 0.00620 -0.00281 -0.00726 -0.00440 -0.00028 -0.00217 0.00072 -0.00021 0.00016 -0.00002 0.00038 0.00045 0.00136 0.00048 0.00115 0.00275 0.00199 -0.01429 -0.01625 -0.00636 0.00183 0.00066 -0.00796 -0.00891 0.02547 -0.04447 0.05548 0.05076 -0.02989 -0.01726 -0.01040 -0.04521 0.08921 -0.10915 -0.00626 0.00454 -0.00545 0.01455 0.00173 -0.00082 -0.02474 0.02591 -0.07901 0.16748 0.07126 0.10081 0.35949 0.33816 -0.34755 -0.99406 0.32869 -0.73522 0.98320 0.79730 0.48835 0.26690 -0.22334 -0.89596 -0.00719 -0.79038 -0.51016 0.37975 -0.83225 -0.00710 0.13418 0.36607 0.72878 0.08619 -2.13395 0.04478 -0.07838 -0.34262 0.45486 -0.05975 0.29878 0.20945 0.21767 0.41078 -0.27459 -0.11114 0.18813 0.33609 -0.13969 -0.09494 -0.21243 0.34388 0.19179 0.01311 -1.01747 0.42236 0.78212 -0.35905 0.61258 -0.74983 -1.07180 -0.41814 0.61793 1.75092 -2.07850 0.97107 0.03549 0.16472 0.76721 0.13225 -0.28497 -0.11310 0.06072 -0.07893 -0.00911 0.03129 -0.07473 0.01313 -0.02141 0.00010 -0.02243 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13254 0.85910 0.98420 0.85829 1.36562 1.08241 0.92359 0.42710 0.17749 0.31956 1.13254 0.85910 0.98420 0.85834 1.36563 1.08234 0.92357 0.42714 0.17753 0.31958 1.16045 0.82954 0.95950 0.74840 1.04007 0.89240 0.77639 0.15172 0.18676 0.18730 1.16045 0.82954 0.95949 0.74837 1.04013 0.89239 0.77641 0.15170 0.18676 0.18728 1.17419 0.81418 0.72906 0.63466 0.84931 0.91392 0.94881 0.04952 0.10480 0.25369 1.17419 0.81418 0.72907 0.63460 0.84934 0.91394 0.94885 0.04951 0.10478 0.25370 1.17454 0.81392 0.79361 0.31253 0.92423 0.88212 0.70125 0.05200 0.01075 0.13947 1.17454 0.81392 0.79362 0.31254 0.92423 0.88211 0.70123 0.05199 0.01072 0.13949 1.17457 0.81357 0.79083 0.32093 0.92632 0.83118 0.80694 0.14185 0.21216 0.20083 1.17457 0.81357 0.79083 0.32090 0.92636 0.83118 0.80695 0.14186 0.21216 0.20082 0.50581 0.21542 0.50583 0.21478 0.50587 0.21530 0.50581 0.21479 0.0006 -0.0007 0.0645 0.0645 -86.5008 -65.8095 -51.9167 -0.2717 0.0008 -0.0009 -18.4251 2.2662 16.1590 -0.2717 0.0008 -0.0009 0.0141 -0.0022 0.0171 -0.0019 -0.0040 1.0134 -0.0001 -0.0007 -0.0910 0.3432 -3081.9408 -363.4508 -59.7684 -174.7346 0.0121 17.9755 -0.0013 0.0014 -0.0037 -516.7318 -384.8376 -60.0472 -0.0010 0.0038 -3.6670 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1,9.1,10.1/rA:14O1O1N1N1CCC3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s3s7;s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 5.078845 0.000000 3.479180 6.148721 0.000000 6.148641 3.479220 8.603904 0.000000 2.459231 2.833361 3.597782 5.024712 0.000000 2.833360 2.459231 5.024744 3.597734 1.535037 0.000000 1.256558 4.343070 2.674450 6.115911 1.519013 2.532707 0.000000 4.343069 1.256558 6.115967 2.674451 2.532707 1.519013 3.884272 0.000000 2.377439 5.245340 1.194878 7.473543 2.530126 3.878786 1.479623 5.061901 0.000000 5.245340 2.377437 7.473589 1.194878 3.878787 2.530128 5.061902 1.479623 6.366842 0.000000 3.172645 2.767812 3.646468 5.346075 1.108516 2.194711 2.150153 2.787526 2.760747 4.183755 0.000000 3.173858 2.780449 3.644034 5.348522 1.108505 2.194857 2.150099 2.794061 2.758998 4.187429 1.751445 0.000000 2.767784 3.172670 5.346135 3.646335 2.194714 1.108514 2.787521 2.150162 4.183779 2.760712 2.584719 3.120154 0.000000 2.780476 3.173833 5.348494 3.644030 2.194854 1.108507 2.794065 2.150090 4.187403 2.759036 3.120151 2.579723 1.751445 0.000000 3.7847078 0.5309411 0.4682907 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= 105 105 105 105 105 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2164 LenP2D= 7948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.10D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 105 105 105 105 105 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -490.089664902091 -490.138396728219 -0.048731826128 -490.253760055012 -0.115363326793 -490.154536385708 0.099223669304 -490.274663579353 -0.120127193644 -490.282739209811 -0.008075630459 -490.283405713653 -0.000666503841 -490.283415976303 -0.000010262650 -490.283446996161 -0.000031019858 -490.283446163861 0.000000832300 -490.283447088970 -0.000000925109 -490.283447109326 -0.000000020356 -490.283447114756 -0.000000005430 -490.283447114981 -0.000000000225 -490.283447115006 -0.000000000025 -490.283447114998 0.000000000008 -490.283447115 16 4.886731902586e+02 -1.997448746533e+03 5.923594251644e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312289. IVT= 54866 IEndB= 54866 NGot= 402653184 MDV= 385272878 LenX= 385272878 LenY= 385260773 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38803102e-04 -2.91262888e-04 2.53819977e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 7 6 6 6 6 6 6 1 1 1 1 -0.005308727 -0.053038345 -0.000104767 0.005344235 0.052890173 -0.000118857 0.066820959 0.035730595 -0.000732048 -0.066934786 -0.035780710 -0.000727228 -0.003181251 -0.002521202 -0.000672184 0.003244773 0.002573572 -0.000629378 -0.011373984 0.032077811 0.000951918 0.011283906 -0.031921198 0.001014271 -0.046990729 -0.019340878 0.000326129 0.047104937 0.019376582 0.000303325 0.001743066 0.008093001 -0.002476436 0.001992734 0.008023017 0.002711459 -0.001744014 -0.008159645 -0.002550981 -0.002001119 -0.008002775 0.002704777 0.066934786 0.024392691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -490.294461182323 -490.294501140143 -0.000039957819 -490.294500543190 0.000000596952 -490.294501363270 -0.000000820079 -490.294502008817 -0.000000645548 -490.294502130149 -0.000000121332 -490.294502133041 -0.000000002892 -490.294502133142 -0.000000000101 -490.294502133149 -0.000000000007 -490.294502133 9 4.879594317115e+02 -1.984569907389e+03 5.863964714095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312289. IVT= 54866 IEndB= 54866 NGot= 402653184 MDV= 385272878 LenX= 385272878 LenY= 385260773 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= 5886 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 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 -18.826423 -18.826422 -14.071663 -14.071663 -10.072105 -10.072104 -9.992495 -9.992477 -9.966986 -9.966897 -1.023299 -1.022254 -0.884266 -0.884166 -0.787229 -0.722861 -0.659718 -0.595991 -0.519680 -0.487625 -0.465449 -0.439595 -0.436468 -0.434461 -0.393591 -0.388868 -0.361289 -0.353007 -0.352857 -0.347860 -0.343752 -0.342438 -0.339484 -0.275056 -0.268298 -0.156537 -0.156298 -0.066385 -0.056126 -0.008558 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1.933179 1.487335 1.239358 1.911498 1.874629 1.485464 1.758754 1.218923 1.587240 1.863937 1.787929 1.734274 1.663679 1.085825 1.226052 1.375758 1.258779 1.291594 1.529904 1.954307 1.661413 1.161226 1.207813 2.139498 1.882434 1.413490 1.916214 1.994778 2.844700 2.939277 2.498225 2.135631 2.021802 2.225792 2.074876 2.157076 2.299462 1.934616 1.919330 2.463412 3.637890 2.904242 2.574572 3.786546 2.808695 2.895195 3.381686 3.002037 3.297578 3.299910 2.450158 2.644042 2.902090 3.855258 3.802741 2.905043 5.121207 5.126951 57.419648 57.416704 57.408029 57.390690 57.395842 57.379503 80.059257 80.059961 105.845297 105.845230 4.879594317115D+02 PT641.100S 2017-08-29T01:06:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C H H H H -0.129889 -0.129968 0.067468 0.067485 -0.472138 -0.472162 0.195577 0.195613 -0.219177 -0.219199 0.278773 0.279385 0.278832 0.279398 0.00000 -10.07210 -9.99249 -9.99248 -9.96699 -9.96690 -1.02330 -1.02225 -0.88427 -0.88417 -0.78723 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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 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 -18.82642 -18.82642 -14.07166 -14.07166 -10.07211 -10.07210 -9.99249 -9.99248 -9.96699 -9.96690 -1.02330 -1.02225 -0.88427 -0.88417 -0.78723 -0.72286 -0.65972 -0.59599 -0.51968 -0.48762 -0.46545 -0.43960 -0.43647 -0.43446 -0.39359 -0.38887 -0.36129 -0.35301 -0.35286 -0.34786 -0.34375 -0.34244 -0.33948 -0.27506 -0.26830 -0.15654 -0.15630 -0.06639 -0.05613 -0.00856 -0.00424 0.02653 0.04840 0.07042 0.10164 0.11900 0.13592 0.14563 0.16306 0.17627 0.18339 0.21849 0.22570 0.22679 0.23501 0.23833 0.26566 0.27945 0.29155 0.32670 0.32734 0.34570 0.35121 0.36197 0.36925 0.40390 0.41316 0.44106 0.44851 0.44868 0.49014 0.53476 0.56508 0.56760 0.56868 0.57324 0.66473 0.67446 0.69608 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-0.36999 -0.85553 0.06275 0.11846 -0.45035 0.07898 0.69631 1.53154 1.35112 -0.08865 -0.38373 0.40122 -0.00587 -0.33968 -0.04089 -0.24582 0.47873 -0.24310 -0.08480 0.26185 0.30724 -0.17034 0.05532 -0.20309 0.37575 0.11929 0.13566 -0.28108 -0.96797 0.13381 0.70096 -0.67050 1.14991 -0.72596 -0.54607 0.75729 -1.67459 -2.01863 -0.97572 0.04571 0.13971 0.73401 0.12995 -0.27062 -0.11549 -0.06321 -0.08025 -0.00326 0.03233 -0.07716 0.01913 -0.01650 0.00164 -0.02073 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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1.17422 0.81420 0.72795 0.64714 0.84376 0.90831 0.94377 0.04974 0.10533 0.25098 1.17422 0.81420 0.72795 0.64714 0.84376 0.90831 0.94377 0.04975 0.10533 0.25098 1.17463 0.81394 0.79323 0.34299 0.90751 0.86983 0.68851 0.04335 0.00470 0.15005 1.17463 0.81394 0.79323 0.34299 0.90751 0.86983 0.68851 0.04335 0.00470 0.15005 1.17465 0.81364 0.79255 0.36376 0.90875 0.81475 0.79081 0.12987 0.21133 0.20653 1.17465 0.81364 0.79255 0.36376 0.90874 0.81475 0.79081 0.12988 0.21132 0.20653 0.49993 0.21719 0.50003 0.21751 0.49993 0.21719 0.50003 0.21752 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C H H H H -0.151221 -0.151221 0.046683 0.046682 -0.465417 -0.465419 0.211248 0.211249 -0.206624 -0.206625 0.282880 0.282452 0.282883 0.282449 0.00000 -1.31875735e-05 3.42164841e-05 7.70506117e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0001 0.0196 0.0196 -86.9830 -66.0242 -52.6202 0.0946 -0.0002 0.0015 -18.4405 2.5182 15.9223 0.0946 -0.0002 0.0015 0.0002 0.0049 -0.9426 0.0021 0.0037 -0.5895 0.0007 0.0013 -0.3214 -0.1221 -3151.9133 -378.1787 -60.9709 -182.4671 0.0311 12.8444 0.0220 0.0115 0.0140 -530.1261 -395.9527 -62.4289 0.0157 0.0011 -5.4450 0 -490.2945021 6.075E-9 1.907E-5 -13.7100847,1.8722529,11.8378318,0.0703592,-0.0001142,0.0011141 C01 [X(C6H4N2O2)] -0.0000132 0.0000342 0.0077051 @ 0.000017937 -0.000016600 -0.000004265 -0.000016473 0.000017174 -0.000002317 -0.000007378 -0.000001762 -0.000001991 0.000006061 0.000004740 -0.000001311 0.000003503 0.000056575 0.000020770 -0.000004022 -0.000057538 0.000024493 0.000015738 0.000019771 -0.000002571 -0.000019119 -0.000015623 -0.000008463 -0.000028286 -0.000028322 0.000006425 0.000031817 0.000021508 0.000007093 -0.000003434 -0.000009711 0.000007690 -0.000008603 -0.000002949 -0.000026107 0.000003171 0.000010142 0.000007224 0.000009089 0.000002594 -0.000026671 132.07639999999998 AuxInfo=1/0/N:5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1,9.1,10.1/rA:14O1O1N1N1CCC3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s3s7;s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000116012 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1,9.1,10.1/rA:14O1O1N1N1CCC3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s3s7;s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16585.inp" -scrdir="/scratch/" chk=000116012-Freq.chk nprocshared=12 mem=21GB #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 000116012 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000059 0.000019 0.013952 0.003969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.362694e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 419.9195209580 108 256 108 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1,9.1,10.1/rA:14O1O1N1N1CCC3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s3s7;s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 5.078845 0.000000 3.479179 6.148721 0.000000 6.148641 3.479220 8.603903 0.000000 2.459230 2.833361 3.597782 5.024712 0.000000 2.833359 2.459231 5.024743 3.597734 1.535037 0.000000 1.256558 4.343069 2.674450 6.115911 1.519012 2.532706 0.000000 4.343069 1.256557 6.115967 2.674450 2.532708 1.519014 3.884272 0.000000 2.377440 5.245340 1.194877 7.473543 2.530126 3.878786 1.479624 5.061902 0.000000 5.245340 2.377437 7.473589 1.194878 3.878787 2.530128 5.061902 1.479623 6.366842 0.000000 3.172644 2.767812 3.646467 5.346075 1.108515 2.194711 2.150153 2.787526 2.760747 4.183755 0.000000 3.173858 2.780449 3.644034 5.348522 1.108505 2.194857 2.150098 2.794061 2.758999 4.187429 1.751445 0.000000 2.767783 3.172670 5.346135 3.646335 2.194714 1.108514 2.787521 2.150162 4.183780 2.760712 2.584719 3.120153 0.000000 2.780476 3.173833 5.348493 3.644030 2.194855 1.108507 2.794065 2.150090 4.187404 2.759036 3.120151 2.579723 1.751444 0.000000 C6H4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:5,6,9,10,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.2,4.2,5.3,6.3,7.1,8.1,9.1,10.1/rA:14O1O1N1N1CCC3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s3s7;s4s8;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;; 3.7847084 0.5309411 0.4682908 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= 2346 NPrTT= 12468 LenC2= 2164 LenP2D= 7948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.10D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 105 105 105 105 105 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -490.092239909882 -490.132431931385 -0.040192021504 -490.262852803686 -0.130420872301 -490.157597693980 0.105255109706 -490.283226100933 -0.125628406953 -490.293455230674 -0.010229129741 -490.294437734839 -0.000982504165 -490.294464597624 -0.000026862785 -490.294502030095 -0.000037432472 -490.294501294808 0.000000735287 -490.294502103209 -0.000000808401 -490.294502123161 -0.000000019951 -490.294502125677 -0.000000002517 -490.294502126014 -0.000000000336 -490.294502126044 -0.000000000031 -490.294502126035 0.000000000009 -490.294502126 16 4.879594375802e+02 -1.984569951781e+03 5.863964911164e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18313113. IVT= 55690 IEndB= 55690 NGot= 2818572288 MDV= 2801191158 LenX= 2801191158 LenY= 2801179053 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18298636. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.68D-15 2.22D-09 XBig12= 1.66D+02 5.90D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.68D-15 2.22D-09 XBig12= 2.08D+02 4.08D+00. 42 vectors produced by pass 2 Test12= 5.68D-15 2.22D-09 XBig12= 1.18D+00 2.77D-01. 42 vectors produced by pass 3 Test12= 5.68D-15 2.22D-09 XBig12= 1.29D-03 8.97D-03. 35 vectors produced by pass 4 Test12= 5.68D-15 2.22D-09 XBig12= 2.68D-07 7.54D-05. 11 vectors produced by pass 5 Test12= 5.68D-15 2.22D-09 XBig12= 5.00D-11 1.30D-06. 2 vectors produced by pass 6 Test12= 5.68D-15 2.22D-09 XBig12= 9.56D-15 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 216 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.173 16.723 75.688 -0.002 -0.004 41.634 187.689 62.536 190.962 -0.006 -0.015 64.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT227.500S 2017-08-29T01:07:52.000+02:00 -18.82642 -18.82642 -14.07166 -14.07166 -10.07211 -10.07210 -9.99249 -9.99248 -9.96699 -9.96690 -1.02330 -1.02225 -0.88427 -0.88417 -0.78723 -0.72286 -0.65972 -0.59599 -0.51968 -0.48762 -0.46545 -0.43960 -0.43647 -0.43446 -0.39359 -0.38887 -0.36129 -0.35301 -0.35286 -0.34786 -0.34375 -0.34244 -0.33948 -0.27506 -0.26830 -0.15654 -0.15630 -0.06639 -0.05613 -0.00856 -0.00424 0.02653 0.04841 0.07042 0.10164 0.11900 0.13592 0.14563 0.16306 0.17627 0.18339 0.21850 0.22571 0.22679 0.23501 0.23833 0.26566 0.27945 0.29155 0.32670 0.32734 0.34570 0.35121 0.36197 0.36925 0.40390 0.41316 0.44106 0.44851 0.44868 0.49014 0.53476 0.56508 0.56760 0.56868 0.57324 0.66473 0.67446 0.69608 0.71871 0.74700 0.76279 0.77704 0.78917 0.82388 0.85259 0.88589 0.89131 0.97408 1.00808 1.01747 1.08485 1.14005 1.27728 1.29131 1.41183 1.58213 1.58358 22.29819 22.35944 22.52206 22.55058 22.56818 22.61427 31.42673 31.42829 41.45927 41.46159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C H H H H -0.151222 -0.151222 0.046682 0.046682 -0.465417 -0.465420 0.211250 0.211251 -0.206623 -0.206625 0.282880 0.282452 0.282883 0.282448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.151222 -0.151222 0.046682 0.046682 0.099915 0.099912 0.211250 0.211251 -0.206623 -0.206625 0.00000 -1.65809810e-05 3.40852144e-05 7.70538433e-03 1.07172731e+02 1.67226505e+01 7.56875500e+01 -1.80354180e-03 -4.13371165e-03 4.16338639e+01 -3.5767 -2.3401 -0.0013 -0.0011 -0.0010 2.9507 9.5399 49.3332 76.8948 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 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 -3.5419 49.3332 76.8948 102.4799 136.8247 224.8034 236.5158 263.7453 272.1262 402.6671 498.3020 546.9322 563.3776 594.8764 606.2770 756.3600 789.2758 881.1980 999.9383 1020.5306 1086.5077 1116.4428 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