Gaussian 09 GINC-KIMIK2069 CBGUSER 000292050 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 122.0584 0 1 AuxInfo=1/0/N:9,5,6,7,8,4,1,2,3/CRV:4.3,5.3,7.1,9.1/rA:18O1OO1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s3s6;s4;s5;s5;s6;s6;s4;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2608.inp" -scrdir="/scratch/" chk=000292050.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 4 5 5 5 5 6 6 6 9 9 9 7 8 18 8 7 9 14 6 7 10 11 8 12 13 15 16 17 1.2202 1.3773 0.9945 1.2087 1.3931 1.4771 1.0111 1.527 1.5201 1.1123 1.1113 1.4963 1.1176 1.1164 1.1023 1.11 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 8 7 7 9 6 6 6 7 7 10 5 5 5 8 8 12 1 1 4 2 2 3 4 4 4 15 15 16 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 18 9 14 14 7 10 11 10 11 11 8 12 13 12 13 13 4 5 5 3 6 6 15 16 17 16 17 17 112.7464 120.6911 122.7891 116.5194 110.0548 110.0406 110.0846 110.494 110.7875 105.2867 111.1222 110.7543 110.9041 110.3137 110.4645 103.0132 121.4273 123.9821 114.5905 119.611 109.6396 130.7494 110.7932 110.4036 110.814 107.7858 109.1524 107.7903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 18 18 9 9 14 14 7 7 7 14 14 14 7 7 7 10 10 10 11 11 11 6 6 10 10 11 11 5 5 12 12 13 13 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 6 1 5 1 5 15 16 17 15 16 17 8 12 13 8 12 13 8 12 13 1 4 1 4 1 4 2 3 2 3 2 3 -0.1411 179.8063 -0.0653 179.8659 -179.8408 0.0904 119.4068 0.0754 -119.2749 -60.8042 179.8645 60.5141 177.4862 54.5036 -59.2314 55.488 -67.4946 178.7704 -60.1186 176.8988 63.1638 -1.7257 178.3451 120.0031 -59.9261 -123.7047 56.3661 177.9489 -2.1115 -58.8154 121.1242 54.4148 -125.6455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2452 LenP2D= 8790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.79D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00175 0.00474 0.00671 0.01118 0.01792 0.02000 0.03510 0.03815 0.04246 0.04612 0.05258 0.05486 0.07151 0.07636 0.09182 0.09559 0.12824 0.13131 0.14759 0.16010 0.16064 0.16166 0.16389 0.21326 0.21975 0.22515 0.22700 0.24996 0.27067 0.28199 0.30256 0.30956 0.31850 0.32057 0.32251 0.32593 0.32746 0.32981 0.33426 0.33670 0.34781 0.43655 0.45848 0.48430 0.49017 0.75967 1.00082 RFO step: Lambda=-9.76664399D-08. 1 2 3 0.00148792 0.00000131 0.00000000 0.00000070 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.39976 2.65146 1.88207 2.36589 2.61727 2.77465 1.92950 2.90630 2.90235 2.09282 2.09038 2.85754 2.09577 2.08606 2.08916 2.08190 2.08955 1.90359 2.13852 2.06904 2.07539 1.93511 1.89457 1.93861 1.89216 1.94124 1.85940 1.96192 1.89015 1.96058 1.89643 1.90555 1.84444 2.13968 2.13609 2.00708 2.12463 1.93927 2.21912 1.94174 1.87313 1.94365 1.90144 1.90207 1.90087 -0.02597 3.09738 -0.02937 3.08513 3.13589 -0.03279 2.10569 0.02715 -2.05179 -1.05965 -3.13819 1.06605 2.78153 0.68618 -1.34418 0.70490 -1.39046 2.86237 -1.33383 2.85399 0.82364 -0.51520 2.65341 1.56288 -1.55169 -2.68152 0.48710 2.88211 -0.27894 -1.30936 1.81277 0.69427 -2.46679 0.00001 -0.00013 -0.00002 0.00008 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00006 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00007 0.00002 0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00005 0.00002 -0.00007 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00010 -0.00004 0.00009 -0.00006 -0.00004 -0.00001 0.00003 -0.00012 0.00001 0.00005 -0.00002 0.00024 -0.00010 0.00004 0.00000 0.00001 0.00015 0.00006 0.00011 -0.00017 0.00021 -0.00026 0.00016 0.00003 -0.00017 0.00001 0.00018 -0.00043 0.00017 -0.00046 0.00031 0.00020 -0.00001 -0.00002 0.00003 0.00015 0.00004 -0.00019 0.00007 0.00008 -0.00001 -0.00014 0.00003 -0.00003 -0.00035 -0.00031 0.00031 0.00016 -0.00012 -0.00027 -0.00013 -0.00004 -0.00005 0.00031 0.00039 0.00038 -0.00105 -0.00030 -0.00038 -0.00105 -0.00030 -0.00038 -0.00100 -0.00024 -0.00033 0.00153 0.00168 0.00136 0.00150 0.00129 0.00143 -0.00127 -0.00123 -0.00200 -0.00197 -0.00185 -0.00181 -0.00003 -0.00029 -0.00001 0.00002 0.00006 0.00005 0.00000 0.00002 0.00004 0.00003 -0.00003 0.00015 -0.00010 0.00001 0.00000 -0.00001 -0.00001 0.00030 0.00003 0.00007 -0.00009 0.00012 0.00007 -0.00009 0.00006 -0.00001 -0.00015 0.00004 0.00007 -0.00004 0.00012 -0.00008 -0.00011 -0.00011 0.00011 0.00000 0.00002 0.00011 -0.00013 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00014 0.00014 0.00017 0.00007 -0.00031 -0.00042 -0.00010 -0.00011 -0.00009 0.00039 0.00038 0.00040 -0.00014 -0.00036 -0.00024 -0.00032 -0.00054 -0.00042 -0.00013 -0.00035 -0.00023 0.00063 0.00074 0.00082 0.00093 0.00067 0.00078 -0.00028 -0.00028 -0.00009 -0.00009 -0.00020 -0.00020 0.00005 -0.00039 -0.00005 0.00011 -0.00001 0.00001 -0.00001 0.00004 -0.00008 0.00004 0.00002 0.00013 0.00015 -0.00009 0.00004 -0.00001 0.00000 0.00045 0.00010 0.00018 -0.00026 0.00034 -0.00019 0.00007 0.00008 -0.00018 -0.00014 0.00022 -0.00036 0.00013 -0.00034 0.00023 0.00009 -0.00012 0.00009 0.00002 0.00017 0.00015 -0.00032 0.00007 0.00007 0.00000 -0.00013 0.00003 -0.00005 -0.00021 -0.00018 0.00048 0.00023 -0.00044 -0.00069 -0.00023 -0.00015 -0.00015 0.00070 0.00077 0.00078 -0.00119 -0.00066 -0.00062 -0.00137 -0.00084 -0.00080 -0.00113 -0.00060 -0.00056 0.00216 0.00241 0.00217 0.00243 0.00196 0.00221 -0.00155 -0.00151 -0.00209 -0.00205 -0.00205 -0.00201 2.39981 2.65107 1.88202 2.36600 2.61726 2.77467 1.92950 2.90635 2.90227 2.09286 2.09040 2.85766 2.09592 2.08597 2.08920 2.08189 2.08955 1.90405 2.13861 2.06922 2.07513 1.93545 1.89437 1.93868 1.89224 1.94106 1.85926 1.96214 1.88979 1.96071 1.89609 1.90578 1.84453 2.13956 2.13618 2.00710 2.12480 1.93942 2.21880 1.94180 1.87321 1.94365 1.90131 1.90209 1.90083 -0.02618 3.09721 -0.02889 3.08536 3.13545 -0.03348 2.10546 0.02700 -2.05194 -1.05895 -3.13742 1.06683 2.78034 0.68552 -1.34480 0.70353 -1.39129 2.86157 -1.33496 2.85340 0.82308 -0.51304 2.65583 1.56505 -1.54926 -2.67957 0.48931 2.88056 -0.28046 -1.31145 1.81072 0.69222 -2.46880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000027 0.004779 0.001488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.352000e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 4 5 5 5 5 6 6 6 9 9 9 7 8 18 8 7 9 14 6 7 10 11 8 12 13 15 16 17 1.2699 1.4031 0.9959 1.252 1.385 1.4683 1.021 1.5379 1.5359 1.1075 1.1062 1.5121 1.109 1.1039 1.1055 1.1017 1.1057 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 8 7 7 9 6 6 6 7 7 10 5 5 5 8 8 12 1 1 4 2 2 3 4 4 4 15 15 16 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 18 9 14 14 7 10 11 10 11 11 8 12 13 12 13 13 4 5 5 3 6 6 15 16 17 16 17 17 109.0679 122.528 118.5472 118.9112 110.8735 108.5508 111.0742 108.4126 111.2251 106.5358 112.4095 108.2977 112.3331 108.6577 109.1801 105.6784 122.5948 122.3891 114.9971 121.7324 111.1118 127.1463 111.2532 107.3225 111.3629 108.9445 108.9805 108.9121 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 18 18 9 9 14 14 7 7 7 14 14 14 7 7 7 10 10 10 11 11 11 6 6 10 10 11 11 5 5 12 12 13 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 8 8 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 3 6 1 5 1 5 15 16 17 15 16 17 8 12 13 8 12 13 8 12 13 1 4 1 4 1 4 2 3 2 3 2 -1.4878 177.467 -1.6829 176.7651 179.673 -1.879 120.6471 1.5558 -117.5591 -60.7136 -179.8049 61.0802 159.3701 39.315 -77.0158 40.3878 -79.6673 164.0019 -76.4231 163.5218 47.191 -29.519 152.0294 89.5464 -88.9051 -153.6399 27.9086 165.1329 -15.9823 -75.0208 103.864 39.7788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,5,6,7,8,4,1,2,3/CRV:4.3,5.3,7.1,9.1/rA:18O1OO1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s3s6;s4;s5;s5;s6;s6;s4;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.980685 0.000000 5.045190 2.236745 0.000000 2.280838 6.086791 5.253770 0.000000 2.423421 3.701557 2.881107 2.452257 0.000000 2.758511 2.349667 2.461915 3.765179 1.526969 0.000000 1.220222 4.846418 4.380687 1.393063 1.520062 2.496820 0.000000 4.244643 1.377260 1.208739 4.941209 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6.324949 0.000000 2.969860 4.004212 2.533624 2.955483 1.107473 2.162299 2.158669 2.627848 4.290222 0.000000 3.322823 4.093583 3.197600 2.590317 1.106181 2.193715 2.193772 2.941637 4.049440 1.774113 0.000000 2.407576 2.781053 3.079342 3.962278 2.160145 1.109033 2.598320 2.142319 5.012273 2.612517 3.078108 0.000000 3.249880 2.523497 3.260223 4.007896 2.207740 1.103894 2.952430 2.145224 5.195796 3.088862 2.494484 1.763581 0.000000 3.225939 6.229658 5.241281 1.021049 2.570347 3.982820 2.076623 5.049474 2.155916 2.978489 2.287207 4.450648 4.231980 0.000000 3.626276 7.921777 7.397132 2.134217 4.500431 5.561510 3.237836 6.935269 1.105535 5.086134 4.495588 5.667031 5.562856 2.557666 0.000000 2.374300 7.331105 6.842961 2.081553 4.064056 4.956549 2.543868 6.352371 1.101692 4.512589 4.499089 4.736956 5.167617 3.004807 1.796318 0.000000 3.611645 8.125282 7.169304 2.135731 4.460104 5.734805 3.221671 6.954965 1.105741 4.655218 4.639721 5.752391 6.072346 2.561433 1.800015 1.796123 0.000000 5.988180 0.995947 2.390275 6.911316 4.486019 3.270492 5.759973 1.968150 8.237654 4.554801 4.764767 3.645138 3.480477 6.962389 8.796350 8.205884 8.907955 0.000000 4.9239742 0.6110933 0.5743406 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2449 LenP2D= 8769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.07D-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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -475.534246530152 -475.443624322150 0.090622208002 -475.714560804631 -0.270936482481 -475.739522558723 -0.024961754092 -475.788434423662 -0.048911864939 -475.796056605389 -0.007622181727 -475.796423634577 -0.000367029188 -475.796478270198 -0.000054635621 -475.796482165386 -0.000003895188 -475.796502254897 -0.000020089511 -475.796502239779 0.000000015118 -475.796502362665 -0.000000122886 -475.796502363573 -0.000000000908 -475.796502376569 -0.000000012996 -475.796502376778 -0.000000000209 -475.796502376779 -0.000000000001 -475.796502376788 -0.000000000009 -475.796502377 17 4.740365740904e+02 -1.997542336837e+03 6.064743908159e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18323817. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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. -4.41122707e-01 8.62684334e-01 1.11651523e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005828292 -0.068411197 -0.005246196 0.014869317 -0.027925890 0.000457364 0.005615262 0.070353528 -0.001323461 -0.012323615 -0.013435677 -0.000950525 0.004575644 0.008237722 -0.000134824 -0.010166488 -0.008717759 -0.000416803 -0.001949043 0.065775479 0.005100667 -0.004008825 -0.050687050 0.001020988 0.000412468 -0.002204154 -0.000175562 -0.001114152 -0.002430370 0.002079781 -0.001388574 -0.001919001 -0.001940291 0.002736178 0.005908963 0.004616416 0.002954820 0.005738852 -0.004216225 0.006650777 0.007357323 0.000576723 -0.001801010 0.001275806 0.001678706 0.005421817 0.006070235 0.000451053 -0.001776720 0.001514119 -0.001479444 -0.002879564 0.003499073 -0.000098368 0.070353528 0.018569131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -475.806587710646 -475.806755257754 -0.000167547108 -475.806755054426 0.000000203328 -475.806755650550 -0.000000596124 -475.806756127430 -0.000000476880 -475.806734849917 0.000021277513 -475.806734903668 -0.000000053751 -475.806734895151 0.000000008517 -475.806734905112 -0.000000009961 -475.806734905610 -0.000000000498 -475.806734905631 -0.000000000021 -475.806734905634 -0.000000000003 -475.806734906 12 4.736460521680e+02 -1.987984645146e+03 6.019140455753e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18323291. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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. (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 -18.812507 -18.770049 -18.734671 -14.034772 -10.041177 -10.004647 -9.931180 -9.919269 -9.918007 -1.018743 -0.947468 -0.938403 -0.846464 -0.734085 -0.666005 -0.618441 -0.548049 -0.529733 -0.471879 -0.446099 -0.438596 -0.417836 -0.405701 -0.399998 -0.376698 -0.358250 -0.354091 -0.343188 -0.332770 -0.323371 -0.304502 -0.278639 -0.237302 -0.220815 -0.207612 -0.053434 -0.022677 0.036634 0.044905 0.095423 0.098276 0.111595 0.125785 0.140628 0.145027 0.164581 0.167425 0.175069 0.181031 0.181914 0.209688 0.230202 0.231371 0.243909 0.261047 0.276941 0.288033 0.320340 0.335072 0.351383 0.362034 0.374926 0.402806 0.422372 0.438299 0.439890 0.480359 0.489567 0.515121 0.548205 0.571965 0.611262 0.613940 0.648615 0.669196 0.740389 0.754267 0.787496 0.799303 0.822819 0.830499 0.855783 0.874320 0.891429 0.926493 0.940362 1.001129 1.006284 1.043077 1.069834 1.088652 1.130219 1.193880 1.224397 1.339530 1.396328 1.557453 1.673603 1.689040 22.347510 22.442379 22.538361 22.586056 22.650331 31.464862 41.447754 41.522200 41.552927 29.116163 29.117315 29.117852 22.046442 15.958211 15.958659 15.958172 15.955815 15.956192 2.510068 2.450696 2.855506 2.127299 1.486195 1.551769 1.632116 1.789287 1.653678 1.297364 1.305094 1.391938 2.172577 1.258889 1.660239 1.475670 1.358573 1.594530 1.779754 2.072125 1.655990 1.422004 2.403342 2.423478 1.960240 2.349784 2.265272 2.145037 1.544498 1.282511 1.438462 1.290794 1.222329 1.201040 1.556133 1.923252 1.193543 1.159724 1.616866 1.104639 1.469294 1.469527 1.757513 1.308560 1.475378 1.555669 1.618982 1.589332 1.860076 1.628402 2.025552 2.117713 1.557761 2.712775 1.925942 2.064908 1.730131 2.276084 3.077912 3.324133 2.249089 2.632390 2.267698 2.393673 2.571594 2.308864 2.419788 2.782144 2.665864 2.715794 2.904952 2.744228 2.833175 3.031387 2.834552 2.874755 2.843104 2.872699 2.660418 2.543839 2.541436 2.654353 2.659370 2.683081 2.717480 3.561983 2.986414 4.802912 5.169803 5.145944 57.407322 57.403988 57.392140 57.400896 57.377052 80.073789 105.855137 105.842953 105.845696 4.736460521680D+02 PT1132.200S 2018-04-10T11:34:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C H H H H H H H H H -0.242585 -0.416392 -0.213091 -0.394489 -0.536049 -0.475755 0.268365 0.170190 -0.616905 0.251889 0.247189 0.278335 0.273802 0.303142 0.226348 0.275204 0.226422 0.374379 0.00000 -10.00465 -9.93118 -9.91927 -9.91801 -1.01874 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6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13252 0.85921 0.97225 0.85806 1.30415 1.03474 1.03958 0.46477 0.27335 0.34311 1.13238 0.85936 0.95565 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0.226814 0.277956 0.227752 0.376549 0.00000 -5.19017788e-01 7.65140027e-01 1.01077953e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3192 1.9448 2.5691 3.4818 -40.9880 -58.2002 -54.8608 -9.8736 -2.6417 1.2035 10.3616 -6.8505 -3.5111 -9.8736 -2.6417 1.2035 20.4547 -0.3095 20.6937 -10.8607 -2.1013 14.7038 3.9474 0.9115 11.7374 7.5024 -1534.5272 -243.0518 -120.1794 -30.1261 -6.6158 32.5966 -1.6738 -11.3313 -7.0021 -412.4008 -361.6885 -58.6848 17.7603 -7.6261 7.9815 0 -475.8067349 4.712E-9 5.288E-5 7.7036222,-5.0932085,-2.6104137,-7.3407866,-1.9640177,0.8947797 C01 [X(C5H9N1O3)] -0.5190178 0.76514 1.0107795 @ -0.000020107 -0.000010446 0.000003540 -0.000077759 0.000139139 -0.000045195 -0.000029552 0.000083698 -0.000033518 0.000018253 0.000013210 -0.000047624 -0.000061618 -0.000062549 -0.000011800 -0.000021956 0.000054047 0.000063147 0.000045243 0.000016917 0.000026859 0.000184404 -0.000229102 0.000039895 -0.000000708 0.000017232 0.000009843 0.000012430 0.000000220 -0.000003020 -0.000004900 0.000013068 -0.000010842 0.000000237 -0.000004059 -0.000026708 -0.000001702 0.000013658 -0.000003317 -0.000023953 0.000000641 0.000008902 -0.000009000 -0.000002607 0.000008312 -0.000006757 -0.000001437 0.000013165 0.000000296 -0.000001077 -0.000008780 -0.000002851 -0.000040552 0.000017142 122.0584 AuxInfo=1/0/N:9,5,6,7,8,4,1,2,3/CRV:4.3,5.3,7.1,9.1/rA:18O1OO1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s3s6;s4;s5;s5;s6;s6;s4;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000292050 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0584 0 1 AuxInfo=1/0/N:9,5,6,7,8,4,1,2,3/CRV:4.3,5.3,7.1,9.1/rA:18O1OO1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s3s6;s4;s5;s5;s6;s6;s4;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3537.inp" -scrdir="/scratch/" chk=000292050-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 000292050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000235 0.000059 0.011500 0.003952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.955843e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 436.6177983517 108 252 108 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,5,6,7,8,4,1,2,3/CRV:4.3,5.3,7.1,9.1/rA:18O1OO1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s3s6;s4;s5;s5;s6;s6;s4;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.119301 0.000000 4.865378 2.320332 0.000000 2.329332 6.109949 5.317433 0.000000 2.461911 3.756615 2.904698 2.464719 0.000000 2.858877 2.404924 2.477986 3.735109 1.537949 0.000000 1.269898 4.932566 4.334961 1.385000 1.535857 2.531281 0.000000 4.231506 1.403093 1.251978 4.980829 2.534762 1.512143 3.853963 0.000000 2.863736 7.396388 6.706241 1.468284 3.857901 4.993764 2.502206 6.324950 0.000000 2.969860 4.004212 2.533624 2.955483 1.107474 2.162299 2.158669 2.627848 4.290223 0.000000 3.322823 4.093583 3.197600 2.590317 1.106181 2.193715 2.193772 2.941638 4.049439 1.774113 0.000000 2.407575 2.781053 3.079342 3.962278 2.160145 1.109033 2.598320 2.142319 5.012273 2.612517 3.078108 0.000000 3.249880 2.523497 3.260223 4.007896 2.207740 1.103895 2.952430 2.145223 5.195796 3.088862 2.494485 1.763581 0.000000 3.225939 6.229657 5.241280 1.021049 2.570347 3.982820 2.076623 5.049474 2.155916 2.978489 2.287206 4.450647 4.231980 0.000000 3.626276 7.921776 7.397132 2.134217 4.500431 5.561510 3.237836 6.935269 1.105534 5.086134 4.495588 5.667030 5.562856 2.557667 0.000000 2.374301 7.331105 6.842961 2.081553 4.064057 4.956549 2.543869 6.352371 1.101693 4.512589 4.499089 4.736957 5.167617 3.004808 1.796317 0.000000 3.611645 8.125282 7.169304 2.135731 4.460104 5.734805 3.221671 6.954966 1.105741 4.655218 4.639721 5.752391 6.072347 2.561433 1.800015 1.796122 0.000000 5.988179 0.995947 2.390275 6.911316 4.486019 3.270492 5.759973 1.968150 8.237654 4.554801 4.764767 3.645138 3.480476 6.962389 8.796349 8.205884 8.907955 0.000000 C5H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0584 AuxInfo=1/0/N:9,5,6,7,8,4,1,2,3/CRV:4.3,5.3,7.1,9.1/rA:18O1OO1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s3s6;s4;s5;s5;s6;s6;s4;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;; 4.9239727 0.6110933 0.5743406 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= 2628 NPrTT= 13419 LenC2= 2449 LenP2D= 8769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.07D-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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -475.537227205423 -475.366815597969 0.170411607454 -475.707450784706 -0.340635186737 -475.765591989576 -0.058141204869 -475.794974505775 -0.029382516199 -475.806341445159 -0.011366939385 -475.806702859360 -0.000361414200 -475.806720817580 -0.000017958221 -475.806728503407 -0.000007685827 -475.806756116830 -0.000027613423 -475.806755354127 0.000000762703 -475.806756302560 -0.000000948433 -475.806756311002 -0.000000008442 -475.806756323294 -0.000000012292 -475.806756323875 -0.000000000581 -475.806756323944 -0.000000000069 -475.806756323951 -0.000000000007 -475.806756324 17 4.736460342032e+02 -1.987984584400e+03 6.019139955210e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18323471. IVT= 55054 IEndB= 55054 NGot= 402653184 MDV= 385272690 LenX= 385272690 LenY= 385260585 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18315941. 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.48D-15 1.75D-09 XBig12= 1.03D+02 4.61D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.48D-15 1.75D-09 XBig12= 6.60D+01 1.88D+00. 54 vectors produced by pass 2 Test12= 4.48D-15 1.75D-09 XBig12= 2.03D-01 6.05D-02. 54 vectors produced by pass 3 Test12= 4.48D-15 1.75D-09 XBig12= 8.05D-05 9.27D-04. 30 vectors produced by pass 4 Test12= 4.48D-15 1.75D-09 XBig12= 6.59D-09 1.35D-05. 3 vectors produced by pass 5 Test12= 4.48D-15 1.75D-09 XBig12= 9.00D-13 8.54D-08. 1 vectors produced by pass 6 Test12= 4.48D-15 1.75D-09 XBig12= 2.20D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 250 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.098 -3.850 66.336 2.270 -0.234 50.572 124.812 -10.000 142.027 5.744 -1.933 89.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT321.800S 2018-04-10T11:35:48.000+02:00 -18.81251 -18.77005 -18.73467 -14.03477 -10.04118 -10.00465 -9.93118 -9.91927 -9.91801 -1.01874 -0.94747 -0.93840 -0.84646 -0.73409 -0.66601 -0.61844 -0.54805 -0.52973 -0.47188 -0.44610 -0.43860 -0.41784 -0.40570 -0.40000 -0.37670 -0.35825 -0.35409 -0.34319 -0.33277 -0.32337 -0.30450 -0.27864 -0.23730 -0.22081 -0.20761 -0.05344 -0.02268 0.03663 0.04490 0.09542 0.09828 0.11159 0.12577 0.14063 0.14503 0.16456 0.16742 0.17507 0.18100 0.18192 0.20969 0.23018 0.23135 0.24390 0.26104 0.27695 0.28803 0.32035 0.33507 0.35137 0.36204 0.37494 0.40281 0.42236 0.43829 0.43989 0.48035 0.48953 0.51513 0.54821 0.57196 0.61126 0.61394 0.64861 0.66919 0.74039 0.75427 0.78749 0.79931 0.82281 0.83048 0.85578 0.87432 0.89143 0.92649 0.94036 1.00113 1.00627 1.04306 1.06983 1.08865 1.13020 1.19387 1.22439 1.33951 1.39633 1.55745 1.67360 1.68904 22.34751 22.44238 22.53837 22.58606 22.65033 31.46486 41.44775 41.52220 41.55293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C H H H H H H H H H -0.281675 -0.414599 -0.244338 -0.381384 -0.530829 -0.471472 0.274429 0.193083 -0.605897 0.273317 0.220932 0.298198 0.255716 0.305391 0.226818 0.277999 0.227768 0.376544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N C C C C C -0.281675 -0.038056 -0.244338 -0.075993 -0.036580 0.082442 0.274429 0.193083 0.126687 0.00000 5.53476493e-01 -8.50903920e-01 9.19954618e-01 9.60982814e+01 -3.84952831e+00 6.63358514e+01 2.27035656e+00 -2.33544826e-01 5.05723393e+01 -5.2716 -0.0012 -0.0010 -0.0009 4.9970 17.3232 37.1446 44.1297 78.3032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0983 43.9824 78.1768 113.9740 133.9518 182.8761 245.4804 274.7668 364.7804 468.5711 516.2434 555.2453 574.8556 609.9030 647.7528 680.9725 795.9590 850.7607 910.1593 1011.4641 1023.3014 1070.6437 1104.4216 1121.3671 1136.3932 1158.9291 1221.4292 1241.1448 1265.0086 1329.8742 1377.4866 1418.1441 1442.0872 1455.2237 1459.0532 1487.7212 1518.5082 1624.8601 1663.7296 2980.3735 2990.2203 2997.3197 3045.8668 3060.4561 3072.4979 3111.3091 3512.1780 3556.7431 5.2785 4.5163 3.0999 1.0669 2.9945 3.3068 4.5523 4.7747 4.7998 3.0471 1.9152 2.2704 1.7725 2.2719 1.4650 3.7123 1.7059 3.8658 3.4906 2.2369 4.1417 2.6104 2.3985 1.3007 1.5820 1.2987 1.6691 1.3863 1.3879 1.6601 1.9814 1.1762 1.0729 1.0981 1.2736 1.0454 1.5098 6.3707 8.0275 1.0348 1.0633 1.0614 1.0988 1.1026 1.0967 1.0984 1.0639 1.0776 0.0043 0.0051 0.0112 0.0082 0.0317 0.0652 0.1616 0.2124 0.3763 0.3942 0.3007 0.4124 0.3451 0.4979 0.3622 1.0143 0.6368 1.6486 1.7037 1.3483 2.5552 1.7630 1.7237 0.9636 1.2037 1.0278 1.4671 1.2582 1.3086 1.7298 2.2151 1.3937 1.3146 1.3700 1.5974 1.3633 2.0511 9.9099 13.0917 5.4157 5.6016 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