Gaussian 09 GINC-KIMIK2029 CBGUSER 000263774 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.10789999999997 0 1 AuxInfo=1/0/N:11,12,14,8,10,13,9,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s4s7;s2s4s8;s6;s6;s3s5s7;s5;s8;s11;s11;s11;s12;s12;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29824.inp" -scrdir="/scratch/" chk=000263774.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263774 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 12 14 14 14 9 10 13 9 10 22 13 14 23 7 8 11 12 8 9 13 10 15 16 17 18 19 20 21 24 25 26 1.207 1.1996 1.2236 1.4263 1.4451 1.0177 1.3827 1.4768 1.0228 1.5616 1.529 1.5068 1.5053 1.5437 1.513 1.5051 1.5069 1.0969 1.098 1.1067 1.0983 1.0965 1.1005 1.1011 1.1028 1.1092 1.103 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 10 13 13 14 7 7 8 8 11 6 6 8 8 9 6 6 7 7 10 1 1 4 2 2 4 6 6 6 16 16 17 6 6 6 19 19 20 3 3 5 5 5 5 24 24 25 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 10 22 22 14 23 23 11 12 11 12 12 9 13 9 13 13 10 15 10 15 15 4 7 7 4 8 8 16 17 18 17 18 18 19 20 21 20 21 21 5 7 7 24 25 26 25 26 26 113.7138 123.0225 123.2636 120.5094 122.3534 116.8599 117.1884 119.245 116.4515 121.3665 112.9872 117.7607 119.574 106.0974 121.7158 118.1789 119.2622 120.1398 107.0077 121.8561 115.5112 123.7201 129.3241 106.9514 122.5442 131.2806 106.1745 111.7746 112.8007 111.2356 106.4511 107.6285 106.6171 114.7603 111.0021 110.8092 106.5892 106.3156 106.935 122.5097 121.9165 115.5396 110.2595 110.789 110.8596 107.9771 109.0303 107.837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 10 10 22 22 9 9 22 22 14 14 23 23 13 13 13 23 23 23 11 11 12 12 11 11 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 9 9 13 13 6 6 8 8 13 13 6 6 8 8 9 9 6 6 7 7 15 15 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 1 7 1 7 2 8 2 8 3 7 3 7 24 25 26 24 25 26 9 13 9 13 10 15 10 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 15 10 15 1 4 1 4 1 4 3 5 3 5 3 5 2 4 2 4 2 4 178.3121 -2.391 -1.7889 177.508 -178.8027 1.4616 1.2986 -178.4371 -3.1114 178.9827 -176.8713 5.2229 123.6157 4.1415 -115.5472 -62.292 178.2338 58.5451 160.8495 5.026 18.5909 -137.2326 -158.2274 -4.5664 -13.7251 139.9359 -87.1928 32.723 152.4697 -155.2404 -35.3247 84.4221 57.3463 177.262 -62.9912 -39.2303 81.6905 -159.6443 31.4115 152.3322 -89.0026 177.0284 -62.0509 56.6143 -1.4307 -137.5116 137.6929 1.612 -115.492 65.264 -178.4908 2.2652 40.6741 -138.5699 -57.9617 119.9577 11.8199 -170.2606 146.3147 -35.7659 114.4569 -65.8397 -179.6292 0.0743 -40.3831 139.3204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5566 LenP2D= 19283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.79D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00384 0.00674 0.00678 0.00714 0.00860 0.01030 0.01200 0.01351 0.01706 0.01859 0.02102 0.02202 0.02702 0.03529 0.03619 0.04117 0.05455 0.05638 0.05926 0.05993 0.06822 0.07227 0.07545 0.08756 0.10798 0.14119 0.15189 0.15866 0.15942 0.15996 0.15996 0.16000 0.16002 0.16008 0.16014 0.16045 0.16125 0.17719 0.19143 0.20292 0.21952 0.22555 0.23559 0.24991 0.25127 0.25976 0.26721 0.28846 0.30551 0.31076 0.31631 0.31785 0.32742 0.32858 0.33351 0.33384 0.33571 0.33630 0.33865 0.33907 0.34013 0.34126 0.34888 0.35895 0.36320 0.39950 0.43528 0.44760 0.48648 0.78158 0.96103 1.03060 RFO step: Lambda=-4.54426432D-07. 1 2 3 0.00225682 0.00000387 0.00000000 0.00000275 0.00000119 0.00000119 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.38641 2.36286 2.40626 2.65856 2.69869 1.93333 2.59978 2.77230 1.94630 3.00503 2.92656 2.88680 2.88784 2.91529 2.85843 2.86973 2.84576 2.06282 2.08947 2.08080 2.08977 2.08203 2.08822 2.08890 2.08865 2.08133 2.08944 1.99002 2.14618 2.14680 2.13061 2.05300 2.09719 2.04362 2.09782 2.01907 2.13349 1.96881 2.00807 2.10507 1.83897 2.12839 2.08493 2.05728 2.06230 1.86262 2.10836 2.06538 2.17398 2.23327 1.87555 2.17137 2.25671 1.85510 1.92507 1.95728 1.90369 1.89145 1.88165 1.90308 1.99367 1.91544 1.90569 1.88461 1.88047 1.88053 2.16543 2.11399 2.00368 1.93468 1.88719 1.93852 1.90346 1.89828 1.90117 -3.08288 0.03083 0.03932 -3.13016 3.07852 -0.06233 -0.04367 3.09867 -0.02358 3.13226 -3.09096 0.06489 2.13589 0.05027 -2.03482 -1.08176 3.11580 1.03071 2.81677 0.10904 0.31640 -2.39133 -2.75030 -0.07735 -0.23228 2.44067 -1.55667 0.55320 2.66308 -2.71752 -0.60765 1.50222 0.98952 3.09938 -1.07393 -0.64363 1.47542 -2.75014 0.57985 2.69890 -1.52666 3.11388 -1.05025 1.00737 -0.04900 -2.47709 2.40443 -0.02366 -2.06153 1.10919 3.12577 0.01330 0.65156 -2.46091 -0.94500 2.18280 0.28777 -2.86762 2.64926 -0.50612 2.04648 -1.09590 -3.07439 0.06641 -0.62563 2.51517 0.00002 0.00011 0.00010 0.00002 0.00000 0.00001 0.00006 -0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00004 -0.00006 0.00003 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00004 -0.00003 0.00005 -0.00006 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00006 -0.00005 0.00002 -0.00001 -0.00002 0.00005 -0.00004 0.00003 -0.00003 0.00000 0.00011 -0.00005 -0.00006 0.00007 -0.00001 -0.00006 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00010 0.00000 -0.00011 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00005 -0.00001 0.00007 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00005 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00006 0.00000 0.00006 0.00001 0.00006 0.00001 -0.00005 0.00003 -0.00003 0.00002 -0.00004 0.00015 0.00018 0.00010 -0.00002 -0.00011 -0.00003 -0.00001 -0.00002 0.00010 -0.00001 0.00008 0.00000 0.00009 0.00000 -0.00014 0.00008 -0.00004 0.00000 -0.00002 -0.00004 -0.00001 -0.00006 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00005 -0.00007 0.00005 -0.00005 -0.00011 0.00011 0.00004 0.00001 0.00015 -0.00025 0.00003 0.00006 0.00003 0.00005 -0.00004 -0.00003 0.00017 -0.00006 0.00004 -0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00009 0.00008 -0.00002 0.00007 -0.00004 0.00000 -0.00008 0.00006 0.00005 0.00002 0.00008 -0.00021 0.00012 -0.00001 0.00001 0.00004 0.00003 -0.00004 -0.00002 -0.00068 -0.00070 -0.00032 -0.00034 0.00025 0.00075 -0.00011 0.00039 0.00038 -0.00065 0.00150 0.00047 0.00112 0.00108 0.00108 -0.00004 -0.00008 -0.00007 -0.00013 0.00003 0.00011 0.00027 -0.00019 -0.00033 0.00009 -0.00005 0.00013 0.00021 0.00023 0.00012 0.00020 0.00022 -0.00013 -0.00006 -0.00004 -0.00099 -0.00094 -0.00097 -0.00104 -0.00099 -0.00102 -0.00073 -0.00068 -0.00071 0.00009 0.00003 0.00025 0.00020 0.00038 0.00040 0.00032 0.00034 0.00015 0.00017 -0.00029 0.00070 -0.00034 0.00065 -0.00015 0.00084 0.00008 -0.00045 0.00005 -0.00048 0.00022 -0.00032 -0.00029 -0.00030 -0.00011 -0.00003 0.00014 0.00009 0.00003 -0.00004 -0.00025 0.00009 -0.00009 0.00008 -0.00015 -0.00024 0.00042 -0.00028 0.00016 0.00000 0.00009 0.00009 0.00007 0.00014 0.00008 0.00009 0.00006 0.00000 -0.00004 0.00007 -0.00004 -0.00003 0.00029 -0.00026 0.00006 0.00008 0.00055 -0.00054 0.00004 -0.00004 -0.00003 0.00043 -0.00011 0.00003 -0.00026 -0.00016 -0.00001 0.00022 -0.00056 0.00024 0.00017 -0.00010 -0.00003 0.00016 0.00001 -0.00017 -0.00010 -0.00002 0.00019 0.00003 0.00009 -0.00019 0.00013 -0.00003 0.00001 -0.00007 -0.00005 0.00001 0.00011 0.00059 -0.00067 0.00001 -0.00016 -0.00014 -0.00005 0.00011 0.00024 -0.00050 0.00091 -0.00033 0.00109 -0.00252 -0.00070 -0.00269 -0.00088 0.00129 -0.00019 -0.00008 -0.00156 -0.00338 -0.00322 -0.00333 -0.00199 -0.00182 -0.00193 0.00085 0.00059 -0.00010 -0.00036 0.00072 0.00095 -0.00024 -0.00001 -0.00060 -0.00065 -0.00077 -0.00033 -0.00038 -0.00050 0.00049 0.00044 0.00032 0.00415 0.00412 0.00412 0.00430 0.00427 0.00427 0.00321 0.00318 0.00317 0.00029 0.00027 -0.00025 -0.00027 0.00072 -0.00076 0.00078 -0.00070 0.00116 -0.00032 0.00180 0.00323 0.00200 0.00343 0.00146 0.00289 0.00195 0.00001 0.00214 0.00021 0.00178 -0.00015 -0.00014 -0.00013 -0.00001 -0.00006 0.00003 0.00007 0.00002 -0.00006 -0.00015 0.00008 -0.00001 0.00009 -0.00006 -0.00024 0.00028 -0.00020 0.00012 0.00000 0.00007 0.00005 0.00006 0.00008 0.00006 0.00006 0.00004 0.00000 -0.00004 0.00011 -0.00006 -0.00004 0.00024 -0.00033 0.00011 0.00003 0.00045 -0.00042 0.00007 -0.00004 0.00012 0.00018 -0.00007 0.00009 -0.00023 -0.00011 -0.00005 0.00019 -0.00039 0.00018 0.00022 -0.00013 -0.00005 0.00016 -0.00001 -0.00016 -0.00012 -0.00005 0.00011 0.00011 0.00007 -0.00011 0.00008 -0.00003 -0.00007 -0.00001 0.00001 0.00002 0.00019 0.00038 -0.00055 0.00000 -0.00016 -0.00010 -0.00002 0.00007 0.00021 -0.00118 0.00021 -0.00065 0.00074 -0.00227 0.00005 -0.00280 -0.00049 0.00167 -0.00083 0.00142 -0.00109 -0.00227 -0.00214 -0.00225 -0.00203 -0.00190 -0.00201 0.00072 0.00062 0.00002 -0.00009 0.00053 0.00062 -0.00016 -0.00006 -0.00047 -0.00044 -0.00055 -0.00021 -0.00018 -0.00028 0.00036 0.00039 0.00028 0.00317 0.00319 0.00315 0.00327 0.00329 0.00325 0.00247 0.00249 0.00246 0.00038 0.00030 0.00000 -0.00007 0.00110 -0.00036 0.00110 -0.00036 0.00131 -0.00015 0.00151 0.00394 0.00166 0.00408 0.00131 0.00374 0.00203 -0.00044 0.00220 -0.00027 0.00200 -0.00047 2.38627 2.36273 2.40625 2.65850 2.69872 1.93340 2.59980 2.77224 1.94615 3.00511 2.92655 2.88688 2.88778 2.91505 2.85871 2.86953 2.84588 2.06282 2.08954 2.08085 2.08983 2.08211 2.08828 2.08896 2.08869 2.08133 2.08940 1.99014 2.14612 2.14676 2.13085 2.05267 2.09729 2.04365 2.09826 2.01865 2.13356 1.96877 2.00819 2.10525 1.83889 2.12848 2.08470 2.05718 2.06225 1.86281 2.10797 2.06555 2.17419 2.23314 1.87550 2.17153 2.25671 1.85494 1.92495 1.95723 1.90380 1.89156 1.88172 1.90296 1.99376 1.91541 1.90562 1.88459 1.88048 1.88056 2.16562 2.11437 2.00313 1.93468 1.88703 1.93842 1.90344 1.89835 1.90139 -3.08406 0.03104 0.03867 -3.12942 3.07625 -0.06228 -0.04646 3.09818 -0.02191 3.13143 -3.08953 0.06380 2.13362 0.04813 -2.03707 -1.08379 3.11390 1.02870 2.81749 0.10966 0.31642 -2.39142 -2.74977 -0.07673 -0.23244 2.44060 -1.55713 0.55276 2.66253 -2.71773 -0.60783 1.50194 0.98987 3.09977 -1.07365 -0.64046 1.47861 -2.74698 0.58311 2.70219 -1.52341 3.11635 -1.04776 1.00983 -0.04862 -2.47679 2.40444 -0.02373 -2.06042 1.10884 3.12687 0.01294 0.65288 -2.46105 -0.94349 2.18674 0.28942 -2.86354 2.65057 -0.50238 2.04851 -1.09634 -3.07220 0.06614 -0.62363 2.51471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000034 0.008132 0.002257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.109973e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 12 12 12 14 14 14 9 10 13 9 10 22 13 14 23 7 8 11 12 8 9 13 10 15 16 17 18 19 20 21 24 25 26 1.2628 1.2504 1.2733 1.4068 1.4281 1.0231 1.3757 1.467 1.0299 1.5902 1.5487 1.5276 1.5282 1.5427 1.5126 1.5186 1.5059 1.0916 1.1057 1.1011 1.1059 1.1018 1.105 1.1054 1.1053 1.1014 1.1057 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 10 13 13 14 7 7 8 8 11 6 6 8 8 9 6 6 7 7 10 1 1 4 2 2 4 6 6 6 16 16 17 6 6 6 19 19 20 3 3 5 5 5 5 24 24 25 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 10 22 22 14 23 23 11 12 11 12 12 9 13 9 13 13 10 15 10 15 15 4 7 7 4 8 8 16 17 18 17 18 18 19 20 21 20 21 21 5 7 7 24 25 26 25 26 26 114.02 122.9673 123.0028 122.075 117.6281 120.1599 117.0909 120.1961 115.6842 122.2399 112.8043 115.054 120.6117 105.365 121.9479 119.4579 117.8736 118.1611 106.7204 120.8001 118.3375 124.5596 127.9572 107.461 124.4103 129.3001 106.2895 110.2985 112.144 109.0736 108.3719 107.8106 109.0383 114.2292 109.7468 109.188 107.9799 107.7429 107.7465 124.0698 121.1227 114.8024 110.8492 108.1278 111.0691 109.0604 108.7632 108.9292 -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 = 0.0|-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|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 10 10 22 22 9 9 22 22 14 14 23 23 13 13 13 23 23 23 11 11 12 12 11 11 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 9 9 13 13 6 6 8 8 13 13 6 6 8 8 9 9 6 6 7 7 15 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 1 7 1 7 2 8 2 8 3 7 3 7 24 25 26 24 25 26 9 13 9 13 10 15 10 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 15 10 15 1 4 1 4 1 4 3 5 3 5 3 5 2 4 2 4 2 -176.6359 1.7665 2.2526 -179.345 176.3862 -3.5712 -2.5019 177.5407 -1.3513 179.4654 -177.0987 3.718 122.3773 2.8801 -116.5868 -61.9805 178.5223 59.0554 161.3889 6.2473 18.1284 -137.0132 -157.5807 -4.432 -13.3089 139.8399 -89.1904 31.6961 152.583 -155.7024 -34.8159 86.071 56.6951 177.5815 -61.5316 -36.8772 84.5356 -157.5712 33.2228 154.6356 -87.4712 178.4121 -60.1751 57.7181 -2.8074 -141.9269 137.7639 -1.3556 -118.1167 63.552 179.0935 0.7622 37.3318 -140.9995 -54.1445 125.0653 16.4878 -164.3024 151.7916 -28.9986 117.2549 -62.7905 -176.1498 3.8048 -35.8458 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:11,12,14,8,10,13,9,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s4s7;s2s4s8;s6;s6;s3s5s7;s5;s8;s11;s11;s11;s12;s12;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606998 0.000000 4.296938 5.279054 0.000000 2.324307 2.322167 4.489649 0.000000 2.880948 5.927015 2.286459 4.245352 0.000000 3.594971 3.586646 3.157407 3.041201 3.652646 0.000000 2.461849 3.635195 2.389546 2.362612 2.443725 1.561630 0.000000 3.627965 2.468792 2.985906 2.360560 3.872259 1.529021 1.543654 0.000000 1.206988 3.530624 3.657837 1.426273 2.926332 2.632316 1.513043 2.442818 0.000000 3.547221 1.199594 4.270320 1.445102 4.748080 2.619371 2.452420 1.506890 2.404247 0.000000 4.815018 4.783054 3.043322 4.505150 4.016419 1.506790 2.619047 2.580859 3.963665 3.932770 0.000000 3.783061 3.839883 4.592744 3.242833 4.607585 1.505269 2.646005 2.645703 3.032289 3.065030 2.511528 0.000000 3.112085 4.899330 1.223632 3.647377 1.382735 2.650298 1.505099 2.662892 2.589479 3.761495 2.995362 3.899175 0.000000 4.206354 7.244668 2.801138 5.644041 1.476795 4.951640 3.828091 5.136710 4.362997 6.095407 5.012514 5.982592 2.483196 0.000000 4.539253 2.847817 2.796540 3.265486 4.282364 2.285892 2.318045 1.096885 3.382462 2.213058 2.781420 3.551952 2.934763 5.341596 0.000000 4.973478 5.694258 3.464451 5.108627 3.987079 2.168760 3.120101 3.490542 4.343448 4.772638 1.098011 2.773978 3.289428 4.873431 3.811458 0.000000 5.109417 5.087844 2.271829 4.850783 3.771271 2.188080 2.757568 2.735563 4.254064 4.229760 1.106712 3.486202 2.642464 4.543539 2.570995 1.765988 0.000000 5.711935 4.897845 3.940457 5.079097 5.105711 2.162282 3.514847 3.055376 4.781343 4.272608 1.098287 2.809282 4.025431 6.081773 3.097835 1.772648 1.768119 0.000000 3.373911 3.395649 5.113690 2.604281 4.887745 2.202428 2.860957 2.845475 2.689844 2.705489 3.491663 1.096496 4.281889 6.339900 3.875907 3.810698 4.364838 3.810616 0.000000 3.870273 4.886657 4.891530 3.949561 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5.070107 4.073005 5.152763 4.889895 6.262562 4.893016 6.280646 2.578335 1.109175 5.131159 4.845710 4.207624 5.890207 6.749346 6.240731 7.123361 6.851915 3.039791 1.789281 0.000000 4.380370 7.614681 3.531506 5.911687 2.134877 5.735278 4.433807 5.725147 4.692827 6.500455 5.964301 6.738212 3.186466 1.103041 5.930376 5.899631 5.489373 7.034341 6.956811 6.644681 7.727024 6.508296 2.519958 1.796158 1.787872 0.000000 1.0438934 0.5589338 0.4754778 -10.03942 -10.03488 -10.01150 -9.96484 -9.95148 -9.94130 -9.92784 -9.90478 -9.89550 -1.02089 -1.00898 -0.97889 -0.89068 -0.84442 -0.82532 -0.70305 -0.66818 -0.64694 -0.62734 -0.59678 -0.56701 -0.54040 -0.52492 -0.46955 -0.45986 -0.44580 -0.42927 -0.42259 -0.41432 -0.40225 -0.40043 -0.38922 -0.37711 -0.37342 -0.36901 -0.36235 -0.35352 -0.34600 -0.34469 -0.32400 -0.29096 -0.27843 -0.26607 -0.25761 -0.22983 -0.22058 -0.21664 -0.08246 -0.03163 -0.02222 0.05685 0.05839 0.08172 0.08505 0.09117 0.09667 0.11220 0.11636 0.11826 0.13171 0.13523 0.14153 0.14969 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4.675795 2.167381 3.161599 3.563698 3.450941 4.068767 2.797508 1.105040 4.183371 5.952602 4.419603 2.575158 3.798133 3.170612 1.785116 0.000000 4.898684 4.048648 5.323156 3.919811 5.691501 2.160472 3.588127 3.173436 4.019163 3.509359 2.769609 1.105399 4.827970 7.021257 3.866828 3.087298 3.795133 2.565463 1.782719 1.785405 0.000000 2.686331 2.697839 5.545734 1.023076 4.973723 3.937425 3.337610 3.331782 2.142976 2.162800 5.451551 3.865087 4.598326 6.351825 4.232772 5.996964 5.848254 5.939251 2.999655 4.552782 4.545622 0.000000 2.013139 5.844366 3.233510 3.839093 1.029938 3.835613 2.534667 4.045344 2.463149 4.618904 4.532950 4.530142 2.065817 2.175138 4.654626 4.491088 4.495065 5.599462 4.568191 4.436107 5.595384 4.458319 0.000000 4.577290 8.029893 3.652686 6.294559 2.127911 5.475053 4.461174 5.859955 4.937906 6.813814 5.483785 6.365253 3.229324 1.105268 6.132761 5.159374 5.121268 6.573510 6.718172 6.053010 7.319465 6.999062 2.578748 0.000000 4.906722 7.351947 2.398794 6.036322 2.090629 5.103762 4.047778 5.144697 4.866766 6.234423 4.977626 6.329448 2.543674 1.101393 5.119399 4.958190 4.307169 6.006250 6.756098 6.287879 7.174931 6.855035 3.027875 1.797154 0.000000 4.347724 7.585344 3.608394 5.902585 2.130959 5.803101 4.439530 5.715423 4.699954 6.455360 6.091449 6.832243 3.199151 1.105683 5.908906 6.074217 5.611979 7.170836 6.995624 6.775194 7.817756 6.517571 2.566411 1.797312 1.796025 0.000000 1.0133777 0.5536849 0.4704435 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= 161 161 162 162 162 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5565 LenP2D= 19229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.87D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.119741914296 -684.210507010529 -0.090765096233 -684.336122737508 -0.125615726979 -683.641844669905 0.694278067603 -684.436607732277 -0.794763062371 -684.479112187193 -0.042504454916 -684.490381418243 -0.011269231050 -684.490986634868 -0.000605216626 -684.491005560832 -0.000018925964 -684.491010211506 -0.000004650674 -684.491228512016 -0.000218300509 -684.491228690115 -0.000000178099 -684.491228637844 0.000000052271 -684.491228764418 -0.000000126574 -684.491228769218 -0.000000004801 -684.491228769392 -0.000000000174 -684.491228769480 -0.000000000088 -684.491228769494 -0.000000000014 -684.491228769 18 6.819737073036e+02 -3.478892604006e+03 1.172616944678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.47546195e-01 -8.31499809e-02 -1.05254944e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.043506062 0.048933227 -0.043532774 -0.070744460 -0.006283331 0.034515073 0.013300129 -0.041234786 0.052787486 0.011333188 -0.014709833 0.002413880 0.012258203 -0.000004650 0.004288307 -0.003591232 -0.001168010 -0.004008451 -0.000846690 0.005690456 0.004469013 -0.000085636 0.001984174 0.011286086 -0.050877461 -0.042052832 0.040558616 0.066567456 0.016418894 -0.037062455 0.011106025 -0.009901556 0.010702994 -0.008027587 0.000243521 -0.011676926 -0.006547796 0.037206006 -0.046080858 0.000263363 -0.002599593 0.001527283 0.002392485 -0.000776307 -0.003982675 0.001323547 0.000346168 -0.005783242 -0.002211107 0.001968792 -0.001499390 -0.005511793 -0.001710157 -0.001500168 -0.001375984 0.004683820 0.001323846 0.003449360 -0.001180353 -0.001728091 -0.001111317 -0.003350014 0.001593533 -0.003269063 0.002801885 -0.002417368 -0.007802786 -0.000214899 -0.000064464 0.001419831 0.000294461 -0.001488793 -0.005537966 0.002521706 -0.004392390 0.000621230 0.002093211 -0.000248071 0.070744460 0.020970153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.506076070155 -684.506098176132 -0.000022105977 -684.506098064706 0.000000111425 -684.506098248171 -0.000000183465 -684.506098294503 -0.000000046331 -684.506098301099 -0.000000006597 -684.506098301295 -0.000000000196 -684.506098301327 -0.000000000032 -684.506098301309 0.000000000019 -684.506098301 9 6.813543710449e+02 -3.463702385111e+03 1.165349465042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784077 -18.776331 -18.739383 -14.069272 -14.030518 -10.046734 -10.040856 -10.014459 -9.971595 -9.959702 -9.946385 -9.929783 -9.911418 -9.899200 -1.000613 -0.981477 -0.952226 -0.899475 -0.847651 -0.825873 -0.704003 -0.672396 -0.646309 -0.636572 -0.601086 -0.573926 -0.541578 -0.523445 -0.472243 -0.459323 -0.446239 -0.429951 -0.424006 -0.413766 -0.401929 -0.401221 -0.387367 -0.374139 -0.372314 -0.364009 -0.359543 -0.354387 -0.346768 -0.340154 -0.326766 -0.292379 -0.275617 -0.270760 -0.255680 -0.231839 -0.220870 -0.214331 -0.097714 -0.040404 -0.034164 0.049564 0.058461 0.078653 0.082153 0.086475 0.095727 0.107776 0.109087 0.112498 0.126781 0.131777 0.139663 0.148635 0.165396 0.168770 0.174132 0.174766 0.185397 0.186815 0.199991 0.205192 0.213334 0.220887 0.228320 0.241463 0.249938 0.256781 0.271223 0.288228 0.292894 0.306157 0.315787 0.322508 0.333239 0.336315 0.356206 0.364885 0.372561 0.384844 0.389889 0.401155 0.413647 0.433049 0.436201 0.460738 0.473108 0.479820 0.487761 0.498928 0.509767 0.523303 0.527891 0.539804 0.562842 0.578615 0.599821 0.627899 0.641939 0.703876 0.722287 0.743614 0.781469 0.787090 0.798489 0.826925 0.830590 0.845006 0.857947 0.872630 0.894074 0.910871 0.927397 0.954026 0.961893 0.977930 0.995044 1.038791 1.060464 1.075465 1.084118 1.123282 1.126638 1.138648 1.153537 1.178553 1.196866 1.222795 1.242838 1.286814 1.329978 1.369333 1.416581 1.646526 1.670911 1.726137 22.318722 22.423495 22.510985 22.543093 22.554647 22.605081 22.629535 22.644527 22.651949 31.447409 31.484427 41.511173 41.525866 41.567391 29.117179 29.117029 29.117582 22.043299 22.045641 15.956517 15.957266 15.957034 15.959454 15.953738 15.954109 15.957961 15.955844 15.955666 2.372889 2.646636 2.450744 2.119785 2.139100 1.661211 1.448243 1.627374 1.359229 1.850510 1.495264 1.705401 1.556148 1.407091 1.601111 1.418885 1.275934 1.376679 1.731239 1.333608 1.158725 1.807561 2.283818 1.326615 1.475449 1.467541 1.618683 1.110603 1.675752 1.445228 1.278416 1.615246 1.673418 2.103271 2.277149 2.406413 1.985896 2.342003 2.172140 2.216300 2.190028 1.492970 1.663467 1.411858 1.554846 1.391257 1.219409 1.297612 1.351221 1.145926 1.642230 1.141464 1.143249 1.099394 1.590984 1.156405 1.354617 1.346379 1.634769 1.536492 1.562329 1.294683 1.860314 1.632978 1.654396 1.689816 1.806286 1.385361 1.809083 1.894365 1.703199 2.015055 2.116217 2.514306 2.157355 1.280210 1.969297 2.196916 2.391493 1.911700 1.610919 2.505014 2.080658 2.271624 2.103053 2.376361 2.340659 2.497685 2.061720 2.277601 3.035725 2.269037 1.995128 2.382653 1.872605 2.117037 2.296477 2.147783 2.180635 2.165138 2.421861 2.463129 2.675621 2.686662 2.873123 2.645885 2.729187 2.637813 2.991633 2.961462 3.013692 2.820256 2.918900 2.911115 3.049809 2.998484 2.898083 2.883268 2.607991 2.598206 2.786228 2.581199 2.738377 2.760272 2.776443 2.806564 2.715691 2.797780 2.929996 2.742717 2.836705 3.825422 3.803732 5.136418 5.176538 5.196983 57.418273 57.407537 57.403820 57.392021 57.409256 57.399842 57.385493 57.380863 57.389332 80.075584 80.073998 105.843963 105.843976 105.843407 6.813543710449D+02 PT1246.300S Tue Mar 6 09:21:16 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C H H H H H H H H H H H H -0.192733 -0.148274 -0.252448 -0.413398 -0.401154 0.305582 -0.064043 -0.361684 0.125486 0.152272 -0.747531 -0.740661 0.204474 -0.618615 0.306399 0.220666 0.279561 0.226778 0.235218 0.230750 0.232725 0.337452 0.351414 0.228444 0.271912 0.231408 0.00000 -10.04673 -10.04086 -10.01446 -9.97160 -9.95970 -9.94638 -9.92978 -9.91142 -9.89920 -1.00061 -0.98148 -0.95223 -0.89948 -0.84765 -0.82587 -0.70400 -0.67240 -0.64631 -0.63657 -0.60109 -0.57393 -0.54158 -0.52345 -0.47224 -0.45932 -0.44624 -0.42995 -0.42401 -0.41377 -0.40193 -0.40122 -0.38737 -0.37414 -0.37231 -0.36401 -0.35954 -0.35439 -0.34677 -0.34015 -0.32677 -0.29238 -0.27562 -0.27076 -0.25568 -0.23184 -0.22087 -0.21433 -0.09771 -0.04040 -0.03416 0.04956 0.05846 0.07865 0.08215 0.08647 0.09573 0.10778 0.10909 0.11250 0.12678 0.13178 0.13966 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85918 0.97302 0.86710 1.19884 1.14879 1.02941 0.37219 0.33306 0.32605 1.13255 0.85913 0.98092 0.84917 1.05058 1.25402 1.06426 0.23542 0.41937 0.33935 1.13251 0.85920 0.96985 0.86752 1.28419 1.06015 1.03600 0.44258 0.33006 0.30783 1.15923 0.83100 0.83459 0.72261 1.00163 1.02684 1.07927 0.13736 0.25163 0.33510 1.15916 0.83117 0.82392 0.71610 0.95967 1.07234 1.07886 0.10717 0.31935 0.32216 1.17444 0.81396 0.74430 0.44709 0.84665 0.83928 0.85386 0.07368 -0.04593 -0.02033 1.17420 0.81393 0.72493 0.56638 0.87657 0.85317 0.91527 0.03355 0.00254 0.09640 1.17422 0.81409 0.73441 0.59182 0.83952 0.91340 0.91292 0.04343 0.14975 0.18129 1.17456 0.81396 0.79094 0.24819 0.82797 0.87728 0.77106 0.10472 0.13337 0.12140 1.17459 0.81403 0.79615 0.23286 0.87067 0.83724 0.76056 0.07624 0.14963 0.12675 1.17420 0.81429 0.72354 0.71805 0.92412 0.85162 0.95181 0.19001 0.13278 0.23918 1.17421 0.81428 0.72366 0.72157 0.90939 0.93959 0.87577 0.18862 0.21291 0.15572 1.17451 0.81399 0.78556 0.24630 0.88065 0.80601 0.80523 0.09102 0.09634 0.09703 1.17423 0.81444 0.73171 0.69984 0.77113 0.96874 0.95386 0.08025 0.21430 0.20433 0.50463 0.18003 0.50775 0.27589 0.50357 0.21257 0.50734 0.27283 0.51205 0.25664 0.50773 0.26262 0.50701 0.26197 0.48197 0.17021 0.47668 0.16168 0.51081 0.26022 0.50402 0.22370 0.51043 0.25795 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C H H H H H H H H H H H H -0.240172 -0.184759 -0.289889 -0.379257 -0.389909 0.272991 -0.056919 -0.354859 0.136561 0.161281 -0.719587 -0.715718 0.203366 -0.612829 0.315336 0.216360 0.283867 0.219832 0.231313 0.229646 0.231022 0.347816 0.361641 0.228964 0.272285 0.231618 0.00000 4.22011383e-01 -2.08994235e-02 -1.16418117e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0726 -0.0531 -2.9591 3.1479 -84.6352 -80.2653 -87.4922 3.0575 3.5900 5.4644 -0.5043 3.8656 -3.3613 3.0575 3.5900 5.4644 58.4769 13.6768 14.8932 -26.5527 27.0255 -28.0004 -9.4884 0.8496 8.7272 11.2595 -1950.5337 -917.7337 -520.0822 27.4120 43.7397 -44.5040 21.6697 -33.4855 15.2077 -446.1028 -445.0834 -254.8313 -3.6316 -2.0191 2.2079 0 -684.5060983 5.776E-9 5.847E-5 -0.3749183,2.8739584,-2.4990401,2.2731499,2.6690586,4.062674 C01 [X(C9H12N2O3)] 0.4220114 -0.0208994 -1.1641812 @ 0.000037097 -0.000065569 -0.000079662 -0.000068404 0.000010817 0.000116048 -0.000025133 -0.000040984 0.000115573 0.000081807 -0.000108224 0.000100231 0.000060011 0.000052553 -0.000053811 0.000042919 0.000039654 -0.000016947 -0.000114790 -0.000058761 0.000045414 0.000087161 0.000071061 -0.000014703 0.000030622 0.000216080 0.000041626 -0.000085545 -0.000008514 -0.000184283 0.000059074 -0.000015039 0.000028284 -0.000040452 -0.000007928 -0.000037456 0.000010115 -0.000118850 -0.000130279 0.000005074 0.000033654 0.000010143 0.000008048 0.000000497 0.000000351 -0.000006282 0.000006755 -0.000022011 -0.000019394 0.000005703 0.000020301 -0.000008011 -0.000011404 0.000014768 0.000022189 -0.000001570 -0.000008406 0.000007875 -0.000028366 -0.000010289 -0.000010070 -0.000001387 0.000024432 -0.000003552 0.000006256 -0.000012122 -0.000041180 0.000043171 0.000085912 0.000003723 -0.000015537 -0.000000058 -0.000021850 -0.000003680 -0.000003694 -0.000011055 -0.000000389 -0.000029358 184.10789999999997 AuxInfo=1/0/N:11,12,14,8,10,13,9,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s4s7;s2s4s8;s6;s6;s3s5s7;s5;s8;s11;s11;s11;s12;s12;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000263774 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:11,12,14,8,10,13,9,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s4s7;s2s4s8;s6;s6;s3s5s7;s5;s8;s11;s11;s11;s12;s12;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29638.inp" -scrdir="/scratch/" chk=000263774-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 000263774 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000067 0.038871 0.009311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.423404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.4924285304 164 384 164 52 52 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:11,12,14,8,10,13,9,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s4s7;s2s4s8;s6;s6;s3s5s7;s5;s8;s11;s11;s11;s12;s12;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.697252 0.000000 4.388537 5.341070 0.000000 2.364230 2.370870 4.576817 0.000000 2.842068 5.916766 2.340252 4.213451 0.000000 3.632703 3.627056 3.198872 2.992761 3.719970 0.000000 2.496510 3.672722 2.434433 2.354633 2.439592 1.590191 0.000000 3.666894 2.493280 3.020560 2.348109 3.860145 1.548669 1.542707 0.000000 1.262832 3.562454 3.739425 1.406849 2.912102 2.617999 1.512619 2.429933 0.000000 3.578542 1.250370 4.322435 1.428083 4.704685 2.616643 2.446319 1.505911 2.377872 0.000000 4.873882 4.818794 3.057869 4.483645 4.140280 1.527627 2.659868 2.604368 3.977903 3.943568 0.000000 3.832818 3.912206 4.659558 3.180486 4.705947 1.528178 2.703428 2.694206 3.029565 3.083215 2.545307 0.000000 3.140770 4.937547 1.273338 3.674012 1.375746 2.700782 1.518597 2.676828 2.617913 3.770694 3.063082 3.973452 0.000000 4.143151 7.242983 2.874414 5.623322 1.467037 5.022780 3.829753 5.143134 4.349481 6.066378 5.149653 6.072302 2.487648 0.000000 4.578734 2.877872 2.796917 3.288579 4.250982 2.277202 2.301328 1.091597 3.379644 2.240515 2.758681 3.575940 2.926452 5.339615 0.000000 5.018895 5.731660 3.489448 5.072098 4.152724 2.174430 3.159663 3.511472 4.351633 4.775852 1.105700 2.779053 3.367700 5.050754 3.793836 0.000000 5.155043 5.096494 2.269036 4.833513 3.878217 2.194123 2.774799 2.735544 4.260935 4.224685 1.101114 3.510233 2.696294 4.684033 2.528052 1.789552 0.000000 5.750668 4.895203 3.972403 5.019012 5.229826 2.158857 3.542910 3.065121 4.767514 4.255915 1.105861 2.798223 4.097621 6.236516 3.078608 1.787039 1.797163 0.000000 3.395859 3.499982 5.180961 2.529736 4.932599 2.220618 2.901446 2.898233 2.665474 2.737870 3.526819 1.101765 4.332474 6.372685 3.917887 3.813735 4.387953 3.808819 0.000000 3.951121 4.976460 4.939039 3.921052 4.675795 2.167381 3.161599 3.563697 3.450941 4.068766 2.797507 1.105040 4.183371 5.952603 4.419603 2.575157 3.798134 3.170612 1.785116 0.000000 4.898684 4.048648 5.323156 3.919810 5.691502 2.160473 3.588127 3.173436 4.019163 3.509359 2.769610 1.105399 4.827971 7.021258 3.866828 3.087298 3.795134 2.565463 1.782719 1.785404 0.000000 2.686331 2.697840 5.545735 1.023077 4.973724 3.937425 3.337611 3.331782 2.142976 2.162800 5.451552 3.865087 4.598327 6.351826 4.232773 5.996964 5.848255 5.939251 2.999655 4.552782 4.545622 0.000000 2.013139 5.844366 3.233510 3.839093 1.029938 3.835612 2.534667 4.045344 2.463149 4.618904 4.532950 4.530141 2.065816 2.175138 4.654626 4.491088 4.495065 5.599462 4.568190 4.436107 5.595384 4.458319 0.000000 4.577290 8.029893 3.652686 6.294559 2.127911 5.475053 4.461173 5.859955 4.937906 6.813814 5.483784 6.365253 3.229323 1.105267 6.132761 5.159375 5.121268 6.573510 6.718172 6.053009 7.319465 6.999062 2.578748 0.000000 4.906722 7.351947 2.398794 6.036322 2.090628 5.103762 4.047778 5.144697 4.866766 6.234423 4.977626 6.329448 2.543674 1.101393 5.119399 4.958191 4.307169 6.006250 6.756098 6.287879 7.174931 6.855035 3.027875 1.797153 0.000000 4.347725 7.585345 3.608395 5.902585 2.130959 5.803101 4.439530 5.715423 4.699955 6.455361 6.091449 6.832243 3.199151 1.105683 5.908906 6.074218 5.611979 7.170836 6.995624 6.775195 7.817756 6.517572 2.566412 1.797312 1.796024 0.000000 C9H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:11,12,14,8,10,13,9,6,7,5,4,2,3,1/E:(1,2)/CRV:5.3,6.3,7.3,12.1,13.1,14.1/rA:26O1O1O1NNCCCC3C3CCC3CHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s4s7;s2s4s8;s6;s6;s3s5s7;s5;s8;s11;s11;s11;s12;s12;s12;s4;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0133777 0.5536849 0.4704435 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= 5886 NPrTT= 30220 LenC2= 5565 LenP2D= 19229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.87D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.123861243659 -684.184701584679 -0.060840341019 -684.301182767639 -0.116481182960 -682.270608622234 2.030574145405 -684.245195955964 -1.974587333730 -684.417481762892 -0.172285806928 -684.442814976517 -0.025333213626 -684.475906786136 -0.033091809618 -684.504910241020 -0.029003454884 -684.505828756553 -0.000918515533 -684.505917143343 -0.000088386790 -684.505930540591 -0.000013397248 -684.506086275699 -0.000155735108 -684.506086057340 0.000000218359 -684.506086504730 -0.000000447390 -684.506086580163 -0.000000075433 -684.506086610676 -0.000000030513 -684.506086611114 -0.000000000437 -684.506086611323 -0.000000000209 -684.506086611365 -0.000000000042 -684.506086611376 -0.000000000011 -684.506086611 21 6.813544085843e+02 -3.463702325526e+03 1.165349401800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.10D+02 7.88D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 9.10D+01 2.22D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 3.22D-01 5.72D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 1.43D-04 1.02D-03. 53 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 1.98D-08 1.38D-05. 7 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 2.44D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 6.54D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.022 -6.217 115.942 11.238 -6.144 95.244 244.062 -25.419 217.892 50.011 -42.401 189.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1265S Tue Mar 6 09:26:41 2018 -18.78408 -18.77633 -18.73938 -14.06927 -14.03052 -10.04674 -10.04085 -10.01446 -9.97159 -9.95970 -9.94638 -9.92978 -9.91142 -9.89920 -1.00061 -0.98148 -0.95222 -0.89947 -0.84765 -0.82587 -0.70400 -0.67240 -0.64631 -0.63657 -0.60109 -0.57393 -0.54158 -0.52344 -0.47224 -0.45932 -0.44624 -0.42995 -0.42401 -0.41377 -0.40193 -0.40122 -0.38737 -0.37414 -0.37231 -0.36401 -0.35954 -0.35439 -0.34677 -0.34015 -0.32677 -0.29238 -0.27562 -0.27076 -0.25568 -0.23184 -0.22087 -0.21433 -0.09772 -0.04041 -0.03416 0.04956 0.05845 0.07866 0.08216 0.08648 0.09572 0.10777 0.10909 0.11250 0.12677 0.13177 0.13966 0.14863 0.16539 0.16877 0.17412 0.17476 0.18539 0.18681 0.19999 0.20519 0.21333 0.22089 0.22829 0.24146 0.24992 0.25676 0.27123 0.28824 0.29290 0.30617 0.31578 0.32250 0.33324 0.33632 0.35618 0.36486 0.37256 0.38484 0.38990 0.40115 0.41365 0.43304 0.43619 0.46072 0.47310 0.47981 0.48777 0.49891 0.50977 0.52331 0.52793 0.53979 0.56283 0.57861 0.59983 0.62791 0.64192 0.70387 0.72230 0.74360 0.78144 0.78709 0.79848 0.82693 0.83061 0.84501 0.85795 0.87263 0.89407 0.91088 0.92738 0.95402 0.96190 0.97793 0.99506 1.03877 1.06046 1.07547 1.08412 1.12328 1.12664 1.13864 1.15353 1.17856 1.19687 1.22281 1.24282 1.28681 1.32997 1.36932 1.41655 1.64652 1.67091 1.72615 22.31872 22.42349 22.51098 22.54310 22.55465 22.60509 22.62954 22.64453 22.65195 31.44741 31.48442 41.51117 41.52586 41.56739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C H H H H H H H H H H H H -0.240126 -0.184790 -0.289865 -0.379294 -0.389840 0.272958 -0.056841 -0.354754 0.136453 0.161312 -0.719585 -0.715703 0.203249 -0.612839 0.315292 0.216372 0.283858 0.219840 0.231292 0.229642 0.231012 0.347816 0.361663 0.228960 0.272296 0.231622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N C C C C C C C C C -0.240126 -0.184790 -0.289865 -0.031477 -0.028177 0.272958 -0.056841 -0.039462 0.136453 0.161312 0.000484 -0.023757 0.203249 0.120039 0.00000 3.80586388e-01 -2.39790058e-02 1.17834640e+00 1.41022216e+02 -6.21680194e+00 1.15941574e+02 1.12380867e+01 -6.14437245e+00 9.52444655e+01 -16.2555 -12.0214 -3.5580 0.0001 0.0006 0.0006 60.5945 81.3271 99.7967 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 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