Gaussian 09 GINC-KIMIK2022 CBGUSER 000222222 EM64L-G09RevD.01 30-Nov-2017 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 132.07639999999998 0 1 AuxInfo=1/0/N:9,8,7,5,6,10,4,3,1,2/CRV:6.3,10.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s7;s1s2s6;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17859.inp" -scrdir="/scratch/" chk=000222222.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 000222222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 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 (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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 24 10 4 6 21 22 23 6 7 8 11 10 12 9 13 14 15 16 17 18 19 20 1.3752 0.994 1.2077 1.4478 1.4965 1.0414 1.0284 1.0263 1.5584 1.5417 1.5305 1.1218 1.5265 1.1268 1.5259 1.1087 1.1085 1.0956 1.0985 1.0965 1.0963 1.0966 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 6 3 3 22 6 6 6 7 7 8 3 3 3 5 5 10 5 5 5 9 9 13 5 5 5 15 15 16 7 7 7 18 18 19 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 24 6 21 21 22 23 23 7 8 11 8 11 11 5 10 12 10 12 12 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 6 6 112.8376 108.9014 107.8941 108.436 107.0832 108.0961 105.5074 112.2675 108.9788 106.62 111.5223 108.5145 108.7638 108.6189 111.8361 108.8851 110.7038 108.5643 108.1637 112.0081 110.2474 110.184 109.2839 109.7987 105.087 111.8084 111.967 111.1076 107.174 107.2567 107.2623 111.7277 110.9614 111.7881 107.3436 107.4681 107.3154 120.1197 110.0732 129.8023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 6 6 21 21 4 4 4 21 21 21 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 7 7 7 11 11 11 3 3 5 5 12 12 5 5 5 13 13 13 14 14 14 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 2 6 22 23 22 23 5 10 12 5 10 12 3 10 12 3 10 12 3 10 12 9 13 14 9 13 14 9 13 14 15 16 17 15 16 17 15 16 17 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 -1.9441 178.7757 80.6766 -166.0773 -161.8191 -48.5729 -167.6392 69.8882 -49.5845 75.2004 -47.2721 -166.7448 -75.6817 47.4744 166.0604 160.2598 -76.584 42.0019 43.0245 166.1806 -75.2334 159.7662 37.8446 -77.6979 -77.6016 160.4768 44.9343 42.1812 -79.7404 164.7171 -66.6561 53.6309 173.5446 168.846 -70.867 49.0467 49.2106 169.4976 -70.5887 -144.3438 36.4666 94.3818 -84.8079 -24.447 156.3633 -61.194 179.05 59.2894 61.2776 -58.4784 -178.239 176.0514 56.2954 -63.4652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3792 LenP2D= 13342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.40D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00249 0.00337 0.00375 0.00414 0.00566 0.00947 0.02052 0.02317 0.02866 0.03182 0.03634 0.03804 0.04385 0.04796 0.05067 0.05206 0.05346 0.05498 0.05536 0.05561 0.05603 0.06688 0.08562 0.12338 0.12394 0.14007 0.15896 0.15919 0.15994 0.16006 0.16046 0.16142 0.16286 0.16778 0.17542 0.18340 0.18812 0.19413 0.22665 0.23779 0.24309 0.26156 0.28868 0.29656 0.29885 0.30562 0.31275 0.31314 0.31984 0.32644 0.32820 0.33364 0.34022 0.34075 0.34101 0.34154 0.34372 0.35548 0.39134 0.41416 0.42981 0.43425 0.48645 0.50072 0.94813 RFO step: Lambda=-8.69585077D-08. 1 2 0.00076690 0.00000062 0.00000062 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.64728 1.88386 2.36994 2.70685 2.78974 1.95484 1.92938 1.94355 2.96245 2.94065 2.92162 2.09768 2.90629 2.08460 2.91848 2.09582 2.09604 2.08935 2.08703 2.08687 2.09092 2.08861 2.08767 1.90486 1.96132 1.97162 1.93719 1.95664 2.02074 2.01494 1.96871 1.94489 1.80681 1.95714 1.88683 1.89076 1.92432 1.93260 1.87601 1.96037 1.89664 1.87083 1.97924 1.92095 1.90541 1.89480 1.91101 1.84781 1.93642 1.94155 1.93617 1.87882 1.87702 1.89142 1.93555 1.93661 1.95050 1.88147 1.88064 1.87620 2.12117 1.96944 2.19244 -0.00299 3.12176 2.44454 -1.47659 -1.63031 0.73174 -3.09936 1.00346 -1.03473 0.95709 -1.22328 3.02172 -1.33581 0.82860 2.89545 2.72791 -1.39086 0.67598 0.69934 2.86375 -1.35259 2.85760 0.73130 -1.28978 -1.21263 2.94426 0.92318 0.87057 -1.25572 3.00638 -0.98472 1.10636 -3.06998 3.07273 -1.11937 0.98747 0.99184 3.08292 -1.09342 -2.76788 0.35605 1.35550 -1.80375 -0.72650 2.39743 -1.00851 -3.09907 1.09026 1.13231 -0.95824 -3.05210 -3.14121 1.05142 -1.04244 -0.00003 0.00000 0.00010 -0.00007 -0.00001 -0.00004 0.00007 0.00004 -0.00005 0.00002 -0.00002 -0.00001 0.00005 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00007 -0.00012 0.00001 -0.00004 0.00006 0.00008 -0.00014 -0.00005 0.00006 -0.00003 0.00006 -0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00016 0.00009 0.00006 -0.00004 -0.00001 -0.00036 -0.00015 0.00011 -0.00017 0.00007 0.00004 0.00008 0.00011 -0.00012 -0.00010 0.00013 -0.00011 0.00007 0.00007 -0.00009 0.00004 -0.00011 0.00000 0.00009 0.00004 0.00013 -0.00010 -0.00008 0.00002 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00019 -0.00021 0.00005 -0.00008 0.00044 -0.00017 0.00046 -0.00015 0.00104 0.00088 0.00092 0.00100 0.00083 0.00087 0.00050 0.00053 0.00062 0.00043 0.00046 0.00055 0.00038 0.00040 0.00050 0.00078 0.00094 0.00085 0.00087 0.00103 0.00095 0.00104 0.00120 0.00111 0.00166 0.00167 0.00168 0.00170 0.00172 0.00172 0.00156 0.00157 0.00158 -0.00019 -0.00032 -0.00034 -0.00047 -0.00033 -0.00046 0.00039 0.00043 0.00043 0.00024 0.00028 0.00029 0.00029 0.00033 0.00033 -0.00008 0.00000 0.00008 -0.00013 -0.00005 -0.00005 0.00012 0.00007 0.00002 0.00010 -0.00015 0.00000 0.00011 0.00001 0.00000 0.00003 0.00000 0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00011 0.00023 -0.00006 -0.00006 -0.00029 -0.00006 -0.00001 0.00001 0.00008 -0.00004 0.00009 -0.00012 -0.00003 0.00022 -0.00018 -0.00004 0.00013 -0.00010 0.00014 -0.00002 -0.00001 -0.00009 0.00001 -0.00003 -0.00002 -0.00016 0.00005 0.00002 0.00003 0.00008 -0.00002 0.00004 -0.00006 0.00003 0.00003 -0.00001 -0.00005 0.00005 0.00000 -0.00003 -0.00028 0.00123 0.00077 0.00143 0.00097 -0.00007 -0.00015 -0.00004 -0.00042 -0.00049 -0.00038 -0.00010 0.00012 0.00006 -0.00005 0.00018 0.00011 0.00005 0.00027 0.00021 -0.00081 -0.00077 -0.00071 -0.00083 -0.00080 -0.00074 -0.00095 -0.00092 -0.00086 -0.00010 -0.00020 -0.00017 -0.00007 -0.00016 -0.00013 -0.00007 -0.00017 -0.00014 -0.00031 -0.00057 -0.00040 -0.00066 -0.00047 -0.00073 -0.00094 -0.00099 -0.00096 -0.00094 -0.00099 -0.00096 -0.00103 -0.00108 -0.00105 -0.00009 0.00001 0.00015 -0.00025 -0.00005 -0.00008 0.00018 0.00015 -0.00012 0.00005 -0.00010 -0.00003 0.00017 -0.00003 0.00006 0.00003 0.00001 0.00003 0.00003 0.00004 0.00004 0.00003 0.00001 -0.00001 -0.00005 0.00032 0.00000 -0.00010 -0.00030 -0.00042 -0.00015 0.00012 -0.00009 0.00003 0.00012 -0.00004 0.00008 0.00010 -0.00028 0.00009 0.00003 -0.00004 0.00020 -0.00011 0.00003 -0.00020 0.00000 0.00006 0.00002 -0.00003 -0.00005 -0.00006 0.00005 0.00007 -0.00004 0.00001 -0.00001 0.00002 0.00005 -0.00003 -0.00004 0.00024 -0.00021 0.00002 -0.00036 0.00167 0.00060 0.00189 0.00082 0.00097 0.00073 0.00088 0.00058 0.00034 0.00049 0.00040 0.00065 0.00068 0.00038 0.00063 0.00066 0.00042 0.00068 0.00070 -0.00003 0.00017 0.00014 0.00004 0.00024 0.00021 0.00009 0.00029 0.00026 0.00155 0.00147 0.00151 0.00163 0.00155 0.00159 0.00149 0.00141 0.00144 -0.00049 -0.00089 -0.00073 -0.00113 -0.00079 -0.00119 -0.00055 -0.00056 -0.00053 -0.00070 -0.00071 -0.00068 -0.00074 -0.00075 -0.00072 2.64719 1.88387 2.37009 2.70660 2.78969 1.95476 1.92955 1.94370 2.96233 2.94070 2.92152 2.09765 2.90647 2.08457 2.91853 2.09585 2.09605 2.08938 2.08706 2.08691 2.09096 2.08865 2.08768 1.90485 1.96127 1.97194 1.93719 1.95655 2.02044 2.01453 1.96856 1.94501 1.80672 1.95717 1.88696 1.89072 1.92440 1.93270 1.87573 1.96045 1.89667 1.87080 1.97944 1.92084 1.90544 1.89460 1.91102 1.84787 1.93644 1.94152 1.93612 1.87877 1.87707 1.89149 1.93550 1.93662 1.95049 1.88149 1.88068 1.87617 2.12113 1.96968 2.19223 -0.00297 3.12140 2.44620 -1.47600 -1.62842 0.73256 -3.09839 1.00419 -1.03385 0.95767 -1.22294 3.02221 -1.33541 0.82925 2.89613 2.72829 -1.39023 0.67664 0.69976 2.86443 -1.35188 2.85757 0.73147 -1.28964 -1.21259 2.94450 0.92339 0.87066 -1.25544 3.00664 -0.98317 1.10783 -3.06847 3.07436 -1.11782 0.98906 0.99332 3.08433 -1.09198 -2.76837 0.35516 1.35477 -1.80488 -0.72730 2.39624 -1.00906 -3.09963 1.08973 1.13161 -0.95895 -3.05278 3.14124 1.05067 -1.04315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000020 0.003688 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.531876e-07 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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 24 10 4 6 21 22 23 6 7 8 11 10 12 9 13 14 15 16 17 18 19 20 1.4009 0.9969 1.2541 1.4324 1.4763 1.0345 1.021 1.0285 1.5677 1.5561 1.5461 1.11 1.5379 1.1031 1.5444 1.1091 1.1092 1.1056 1.1044 1.1043 1.1065 1.1052 1.1047 -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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 10 4 4 6 3 3 22 6 6 6 7 7 8 3 3 3 5 5 10 5 5 5 9 9 13 5 5 5 15 15 16 7 7 7 18 18 19 1 1 2 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 24 6 21 21 22 23 23 7 8 11 8 11 11 5 10 12 10 12 12 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 6 6 109.1404 112.3753 112.9654 110.9929 112.1074 115.7797 115.4478 112.799 111.4338 103.5228 112.1358 108.1075 108.3327 110.2556 110.7299 107.4872 112.3207 108.6694 107.1908 113.4023 110.0623 109.1719 108.5643 109.493 105.8715 110.9489 111.2428 110.9345 107.6486 107.5453 108.3704 110.8987 110.9593 111.7553 107.8001 107.7525 107.4983 121.5342 112.8404 125.6176 -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 = 0.0|-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 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 24 24 6 6 21 21 4 4 4 21 21 21 7 7 7 8 8 8 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 7 7 7 11 11 11 3 3 5 5 12 12 5 5 5 13 13 13 14 14 1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 2 6 22 23 22 23 5 10 12 5 10 12 3 10 12 3 10 12 3 10 12 9 13 14 9 13 14 9 13 14 15 16 17 15 16 17 15 16 17 1 2 1 2 1 2 18 19 20 18 19 20 18 19 -0.171 178.8637 140.0617 -84.6027 -93.4101 41.9256 -177.5803 57.4941 -59.2856 54.837 -70.0886 173.1317 -76.5365 47.4751 165.8968 156.2977 -79.6907 38.731 40.0691 164.0807 -77.4976 163.7285 41.9006 -73.8987 -69.4783 168.6937 52.8945 49.8802 -71.9477 172.253 -56.4203 63.3898 -175.8968 176.0545 -64.1354 56.578 56.8281 176.6382 -62.6484 -158.5879 20.4001 77.6645 -103.3475 -41.6255 137.3624 -57.7835 -177.5635 62.4672 64.8768 -54.9033 -174.8725 180.0221 60.242 -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 = 0.0|-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 0 0 0 0 0 0 132.07639999999998 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-0.31500 -0.25687 0.45161 0.20564 -0.05526 -0.31998 0.04527 -0.13933 -0.04742 -0.35182 0.12997 -0.36035 -0.14008 -0.01076 0.36180 0.39816 -0.00760 0.03846 0.02827 -0.05150 0.00659 -0.04668 -0.00368 -0.01478 0.00096 -0.00264 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13232 0.85941 0.95096 0.87352 1.12919 1.12017 1.21655 0.36004 0.34483 0.42668 1.13245 0.85922 0.97378 0.82731 1.14928 1.18097 1.08323 0.38835 0.41089 0.20050 1.15957 0.83069 0.85360 0.81569 1.02805 0.93037 1.01103 0.30039 0.19982 0.20377 1.15954 0.83083 0.85993 0.81990 1.02992 1.01284 0.96292 0.38388 0.28445 0.19773 1.17435 0.81407 0.72612 0.56054 0.84465 0.89059 0.87363 0.04568 0.04087 0.02557 1.17439 0.81395 0.73349 0.61826 0.88936 0.78954 0.90912 0.07448 0.00585 0.20115 1.17427 0.81423 0.72381 0.62360 0.87601 0.91880 0.87230 0.07419 0.21380 0.10309 1.17421 0.81427 0.72337 0.70105 0.93234 0.88851 0.90615 0.23735 0.17250 0.20925 1.17422 0.81432 0.72488 0.68485 0.87290 0.92408 0.92425 0.13419 0.22875 0.23820 1.17463 0.81381 0.81259 0.23288 0.80659 0.78117 0.86273 0.12861 0.13510 0.09458 0.50703 0.27036 0.50435 0.24989 0.51561 0.27671 0.51376 0.27640 0.51524 0.26596 0.51252 0.24258 0.51533 0.26830 0.51446 0.26824 0.51442 0.26235 0.51556 0.27150 0.49998 0.22685 0.50681 0.21113 0.50752 0.22012 0.47311 0.15728 0.5732 -0.3385 -1.0184 1.2166 -62.7343 -52.6857 -63.5039 -0.8500 2.4880 1.3491 -3.0930 6.9556 -3.8626 -0.8500 2.4880 1.3491 -24.5665 -14.3853 7.2047 -30.0445 21.1379 4.6039 -0.2155 -6.8437 7.8115 -5.6119 -1060.4552 -550.0665 -392.3917 -183.1754 -60.8357 -78.4064 0.0335 -36.2997 2.6200 -260.0577 -259.8517 -167.7092 0.9166 -10.5724 -24.6670 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,8,7,5,6,10,4,3,1,2/CRV:6.3,10.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s7;s1s2s6;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317970 0.000000 3.697870 2.845323 0.000000 4.018262 2.991803 1.432403 0.000000 3.183826 3.467824 2.497874 3.792835 0.000000 2.449555 2.486884 1.476267 2.416833 1.567661 0.000000 3.718046 3.412638 3.200425 4.498252 1.556126 2.601862 0.000000 3.207178 4.379624 3.824733 4.946410 1.546056 2.572783 2.573886 0.000000 5.121079 4.931733 4.432310 5.818636 2.591477 3.967584 1.544392 3.195415 0.000000 1.400880 1.254117 2.480305 2.891302 2.579565 1.537943 2.985250 3.277646 4.515070 0.000000 4.173998 4.267891 2.502586 3.871147 1.110044 2.122163 2.174272 2.168430 2.741843 3.457831 0.000000 2.557458 3.234397 2.091640 2.640939 2.186684 1.103125 3.525284 2.644941 4.767930 2.141260 2.553932 0.000000 4.067304 3.076237 2.829095 4.041849 2.199002 2.721185 1.109058 3.522520 2.169279 3.015066 2.592846 3.786356 0.000000 3.244839 3.136107 3.808178 4.929470 2.187571 2.955735 1.109179 2.757344 2.181434 2.785180 3.087600 3.834205 1.770065 0.000000 3.507244 4.898298 3.996059 4.960324 2.198874 2.801809 3.535941 1.105638 4.156349 3.692721 2.496453 2.426517 4.371457 3.798829 0.000000 2.560370 4.103933 4.278552 5.243785 2.201662 2.861656 2.873432 1.104408 3.666007 3.021647 3.099049 2.947413 3.816114 2.609831 1.783973 0.000000 4.201129 5.268846 4.641649 5.875715 2.197703 3.537428 2.808813 1.104326 2.854936 4.258556 2.533486 3.685871 3.862790 3.049327 1.782730 1.791090 0.000000 5.773036 5.473967 4.384619 5.805750 2.841313 4.192748 2.197396 3.594966 1.106469 5.035463 2.536315 4.928624 2.550510 3.107389 4.366974 4.310255 3.221126 0.000000 5.735384 5.280910 5.131487 6.457485 3.548590 4.774284 2.197241 4.187793 1.105245 5.092918 3.761454 5.672004 2.485939 2.534316 5.199812 4.493420 3.841863 1.787044 0.000000 5.257544 5.519691 5.116998 6.499153 2.890054 4.398784 2.206891 2.919341 1.104748 4.929981 3.109223 5.028436 3.103066 2.542695 3.873237 3.339224 2.256308 1.786101 1.782217 0.000000 4.131943 2.815919 1.034457 2.068374 2.677669 2.084145 2.852151 4.177535 4.002943 2.788097 2.682136 2.966930 2.168691 3.518551 4.571996 4.615141 4.854026 3.948348 4.531879 4.853520 0.000000 4.980003 3.993367 2.048159 1.020982 4.470454 3.224327 5.238117 5.630972 6.433930 3.892944 4.321455 3.299643 4.743252 5.791798 5.533218 6.050357 6.508790 6.263671 7.092851 7.139394 2.615091 0.000000 4.012428 2.539305 2.095466 1.028482 4.302859 2.906060 4.742164 5.474355 6.142281 2.851990 4.556263 3.290284 4.162549 5.007369 5.615966 5.608046 6.420230 6.250715 6.645921 6.874976 2.380308 1.732795 0.000000 0.996895 2.387049 4.415737 4.576306 4.047579 3.312000 4.321592 4.085483 5.722137 1.967757 5.072455 3.497611 4.577460 3.663566 4.452513 3.309571 5.008743 6.466368 6.195822 5.874236 4.740643 5.565113 4.359460 0.000000 1.5822964 0.9021783 0.7773344 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3781 LenP2D= 13300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.25D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.026315491567 -496.126216583344 -0.099901091778 -496.224450355245 -0.098233771901 -495.419243034734 0.805207320511 -496.213287830004 -0.794044795270 -496.309818214783 -0.096530384779 -496.310660690102 -0.000842475320 -496.310795539594 -0.000134849492 -496.310807862563 -0.000012322969 -496.310712163109 0.000095699455 -496.310711669221 0.000000493888 -496.310712409597 -0.000000740377 -496.310712416981 -0.000000007383 -496.310712439362 -0.000000022381 -496.310712439866 -0.000000000504 -496.310712439880 -0.000000000014 -496.310712439883 -0.000000000003 -496.310712440 17 4.943631732875e+02 -2.332396019624e+03 7.556098992348e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25503896e-01 -1.33181902e-01 -4.00660570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010016580 0.016984265 -0.024407637 -0.006537777 -0.016035358 0.067054914 0.023947697 0.016829753 0.004500607 -0.024691145 -0.012507340 -0.004093651 -0.001150944 -0.002173481 -0.005262220 0.006232380 -0.013318744 -0.004906529 -0.002821049 -0.003063795 0.004774162 0.004042342 0.006858375 -0.001826070 0.003663545 0.001715335 0.003818225 0.005510882 0.004620427 -0.050146391 -0.007924187 0.003210247 0.003556254 0.003855012 -0.002581862 0.013884138 0.001221775 0.000126874 0.000165208 -0.000104111 0.000087175 -0.001168726 -0.000812141 -0.002140511 -0.006323997 -0.003308616 0.001842358 0.001711383 0.005336477 0.002313850 0.000136885 0.001971376 -0.005812353 -0.002129285 0.001907788 0.001528303 0.005507867 0.002237798 0.004548942 -0.003381030 -0.002223443 0.000579798 -0.005398565 0.000687866 0.001195861 -0.005661425 -0.002027427 -0.003325223 0.005824132 0.001002482 -0.001482896 0.003771752 0.067054914 0.012398856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.329149692416 -496.329156708789 -0.000007016374 -496.329156558848 0.000000149942 -496.329156756740 -0.000000197892 -496.329156775945 -0.000000019205 -496.329156776698 -0.000000000752 -496.329156776784 -0.000000000087 -496.329156776805 -0.000000000020 -496.329156777 8 4.939416319356e+02 -2.323242434511e+03 7.512641171919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 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 -18.812314 -18.768247 -14.010973 -13.993275 -10.033202 -9.939573 -9.909972 -9.895379 -9.884181 -9.879528 -1.017211 -0.937055 -0.877121 -0.751920 -0.699318 -0.655294 -0.624551 -0.577232 -0.546605 -0.505488 -0.469226 -0.444495 -0.437376 -0.424024 -0.405122 -0.400565 -0.392558 -0.364747 -0.357749 -0.345140 -0.334152 -0.325660 -0.314432 -0.287711 -0.283817 -0.279927 -0.275699 -0.235750 -0.189062 -0.184439 -0.052763 0.035668 0.063925 0.074340 0.090029 0.109648 0.117505 0.124298 0.130872 0.138015 0.146997 0.152188 0.157429 0.160416 0.175174 0.178621 0.189698 0.198027 0.211954 0.221245 0.226329 0.242640 0.255011 0.266550 0.278743 0.291102 0.299548 0.320999 0.342698 0.356412 0.372551 0.375431 0.400122 0.423340 0.440091 0.444908 0.460329 0.470012 0.475259 0.491938 0.508463 0.509712 0.538508 0.548258 0.571127 0.601515 0.620375 0.692391 0.711010 0.734573 0.763527 0.798864 0.820164 0.833545 0.872583 0.900300 0.918495 0.937300 0.954715 0.964602 1.024819 1.037904 1.046270 1.051750 1.077474 1.096278 1.107459 1.142530 1.146636 1.187260 1.212571 1.275574 1.309762 1.346950 1.413450 1.521125 1.632375 1.758149 22.394426 22.535753 22.598467 22.645426 22.672940 22.684010 31.433616 31.499841 41.460513 41.555818 29.115868 29.117020 22.050079 22.050824 15.956738 15.957140 15.958919 15.958203 15.957465 15.956606 2.506759 2.831178 1.934751 1.517336 1.611008 1.500418 1.723999 1.424439 1.657951 1.422942 1.376018 1.287566 1.574176 1.882723 1.492069 1.273030 1.483194 1.209009 1.444343 1.803933 1.162270 1.371584 1.229670 1.441958 1.236329 1.316815 2.259849 2.376728 1.774938 1.764973 2.292428 1.566324 1.501147 1.502445 1.164031 1.247801 1.071184 1.159607 1.254090 1.413929 1.360636 1.299810 1.600633 1.928177 1.636004 1.140865 1.133432 1.553090 1.243144 1.441832 1.242028 1.473566 1.548422 1.785627 1.594478 1.265163 1.278814 2.030714 2.037911 1.832289 1.815620 1.885488 2.056392 2.092006 1.990501 2.152051 1.988837 2.220804 2.411629 2.654487 1.844576 2.134730 2.209117 2.105436 2.087182 2.329256 2.248013 2.260518 2.260114 2.460691 2.499280 2.709140 2.637933 2.913461 2.822905 2.928109 3.150515 3.097720 2.733184 2.846332 2.925721 2.907072 2.895651 2.771441 2.747017 2.666154 2.868987 2.603318 2.874021 2.779840 2.653231 2.811877 3.254980 2.805990 2.950519 3.708799 4.802573 5.223697 57.408449 57.406788 57.405299 57.390284 57.392216 57.377871 80.083698 80.059625 105.853779 105.839629 4.939416319356D+02 PT1617S 2017-11-30T23:26:29.000+01:00 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 O O N N C C C C C C H H H H H H H H H H H H H H -0.413659 -0.205976 -0.332970 -0.541940 0.003920 -0.209591 -0.394101 -0.759000 -0.720635 0.157304 0.222608 0.245761 0.207673 0.209838 0.218804 0.244901 0.216370 0.217307 0.223231 0.212940 0.273173 0.282063 0.272362 0.369617 0.00000 -9.93957 -9.90997 -9.89538 -9.88418 -9.87953 -1.01721 -0.93705 -0.87712 -0.75192 -0.69932 -0.65529 -0.62455 -0.57723 -0.54660 -0.50549 -0.46923 -0.44449 -0.43738 -0.42402 -0.40512 -0.40057 -0.39256 -0.36475 -0.35775 -0.34514 -0.33415 -0.32566 -0.31443 -0.28771 -0.28382 -0.27993 -0.27570 -0.23575 -0.18906 -0.18444 -0.05276 0.03567 0.06393 0.07434 0.09003 0.10965 0.11750 0.12430 0.13087 0.13801 0.14700 0.15219 0.15743 0.16042 0.17517 0.17862 0.18970 0.19803 0.21195 0.22124 0.22633 0.24264 0.25501 0.26655 0.27874 0.29110 0.29955 0.32100 0.34270 0.35641 0.37255 0.37543 0.40012 0.42334 0.44009 0.44491 0.46033 0.47001 0.47526 0.49194 0.50846 0.50971 0.53851 0.54826 0.57113 0.60152 0.62038 0.69239 0.71101 0.73457 0.76353 0.79886 0.82016 0.83355 0.87258 0.90030 0.91850 0.93730 0.95472 0.96460 1.02482 1.03790 1.04627 1.05175 1.07747 1.09628 1.10746 1.14253 1.14664 1.18726 1.21257 1.27557 1.30976 1.34695 1.41345 1.52112 1.63237 1.75815 22.39443 22.53575 22.59847 22.64543 22.67294 22.68401 31.43362 31.49984 41.46051 41.55582 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 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 -18.81231 -18.76825 -14.01097 -13.99327 -10.03320 -9.93957 -9.90997 -9.89538 -9.88418 -9.87953 -1.01721 -0.93705 -0.87712 -0.75192 -0.69932 -0.65529 -0.62455 -0.57723 -0.54660 -0.50549 -0.46923 -0.44449 -0.43738 -0.42402 -0.40512 -0.40057 -0.39256 -0.36475 -0.35775 -0.34514 -0.33415 -0.32566 -0.31443 -0.28771 -0.28382 -0.27993 -0.27570 -0.23575 -0.18906 -0.18444 -0.05276 0.03567 0.06393 0.07434 0.09003 0.10965 0.11750 0.12430 0.13087 0.13801 0.14700 0.15219 0.15743 0.16042 0.17517 0.17862 0.18970 0.19803 0.21195 0.22124 0.22633 0.24264 0.25501 0.26655 0.27874 0.29110 0.29955 0.32100 0.34270 0.35641 0.37255 0.37543 0.40012 0.42334 0.44009 0.44491 0.46033 0.47001 0.47526 0.49194 0.50846 0.50971 0.53851 0.54826 0.57113 0.60152 0.62038 0.69239 0.71101 0.73457 0.76353 0.79886 0.82016 0.83355 0.87258 0.90030 0.91850 0.93730 0.95472 0.96460 1.02482 1.03790 1.04627 1.05175 1.07747 1.09628 1.10746 1.14253 1.14664 1.18726 1.21257 1.27557 1.30976 1.34695 1.41345 1.52112 1.63237 1.75815 22.39443 22.53575 22.59847 22.64543 22.67294 22.68401 31.43362 31.49984 41.46051 41.55582 0.58054 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.09668 0.08733 -0.00290 0.00839 -0.00319 -0.00639 0.01521 0.00539 -0.00746 0.00312 -0.00240 0.00046 0.00613 -0.02289 0.02380 -0.01246 -0.01447 0.01737 -0.01774 0.02841 0.00632 -0.01376 -0.01090 -0.00904 0.00750 0.00259 -0.00418 0.00508 0.00826 0.00390 0.00256 0.05280 0.00252 0.00243 0.00101 -0.00844 0.00164 -0.00552 -0.00647 -0.01182 0.01342 0.00093 0.01505 0.02191 0.00167 0.00600 -0.00270 -0.01293 0.00696 0.01106 -0.00640 -0.01467 0.00879 0.01432 0.00711 -0.01032 0.00081 0.00956 -0.00280 -0.00387 -0.00614 0.00206 0.00023 -0.00474 -0.00023 0.00409 -0.00766 0.00700 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13238 0.85934 0.95491 0.88960 1.14532 1.08810 1.20848 0.37698 0.31795 0.43707 1.13253 0.85916 0.97402 0.85492 1.12945 1.20284 1.04580 0.38495 0.42163 0.25452 1.15943 0.83091 0.84127 0.77564 0.97250 0.93142 1.10021 0.24876 0.18218 0.26966 1.15929 0.83127 0.83306 0.76225 0.91220 1.03049 1.11959 0.22729 0.31237 0.40243 1.17436 0.81409 0.72488 0.57579 0.84293 0.89115 0.86895 0.05351 0.05908 0.01450 1.17439 0.81396 0.73685 0.58124 0.87369 0.79322 0.92668 0.04982 -0.00587 0.20620 1.17430 0.81423 0.72333 0.63200 0.87150 0.91519 0.86683 0.07931 0.19351 0.10684 1.17424 0.81431 0.72264 0.70960 0.92734 0.88156 0.90155 0.22867 0.17249 0.21043 1.17425 0.81435 0.72353 0.69471 0.86521 0.91853 0.91904 0.13636 0.22855 0.23397 1.17476 0.81377 0.81583 0.27676 0.81123 0.76636 0.82203 0.14397 0.11669 0.11468 0.51199 0.26749 0.51110 0.21819 0.51589 0.28752 0.51377 0.27921 0.51092 0.27308 0.50903 0.25024 0.51196 0.27483 0.51029 0.27761 0.51077 0.26948 0.51201 0.27224 0.50439 0.24079 0.50138 0.20311 0.49640 0.21387 0.47290 0.15352 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 O O N N C C C C C C H H H H H H H H H H H H H H -0.410137 -0.259821 -0.311987 -0.590216 -0.019235 -0.150181 -0.377036 -0.742830 -0.708498 0.143923 0.220519 0.270711 0.196591 0.207014 0.216007 0.240729 0.213204 0.212097 0.219753 0.215746 0.254815 0.295514 0.289739 0.373577 0.00000 2.04606046e-01 1.15986395e-01 1.96817740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5201 0.2948 0.5003 0.7795 -59.9438 -55.0564 -65.9649 -1.1911 0.3775 -0.1016 0.3779 5.2653 -5.6432 -1.1911 0.3775 -0.1016 -29.5605 -6.1630 22.6460 -26.7936 15.8239 10.4472 3.6347 7.1044 15.6997 -4.1084 -1064.9787 -598.3779 -392.3969 -179.5790 -59.3855 -106.4195 7.4808 -39.8897 -13.2087 -256.8976 -270.2168 -191.3037 -3.3611 -20.4057 -49.9379 0 -496.3291568 7.591E-9 3.497E-5 0.2809764,3.9146123,-4.1955887,-0.8855823,0.2806586,-0.0755104 C01 [X(C6H14N2O2)] 0.204606 0.1159864 0.1968177 @ -0.000001516 -0.000029621 0.000027822 -0.000042964 -0.000057591 0.000079164 -0.000048935 -0.000053662 0.000035496 0.000067118 0.000108177 -0.000051583 -0.000036440 0.000003245 -0.000039508 0.000060412 -0.000031283 0.000014141 -0.000015523 0.000024248 -0.000011998 0.000012943 -0.000020643 0.000017508 0.000003493 -0.000005427 0.000022087 0.000021512 0.000140924 -0.000087491 -0.000011161 0.000007057 -0.000006669 -0.000009925 -0.000013074 0.000011488 0.000003176 -0.000025106 -0.000001891 -0.000001203 0.000000333 0.000009887 -0.000010687 0.000006262 -0.000006603 -0.000011690 0.000006033 0.000011443 0.000013853 -0.000002351 0.000001954 0.000005594 -0.000018056 -0.000000656 0.000001727 0.000001024 0.000013830 -0.000000457 0.000001643 0.000005492 0.000008448 0.000014936 -0.000048316 0.000012068 -0.000066774 -0.000021639 -0.000016484 0.000009080 0.000026835 -0.000003359 0.000000625 -0.000000793 132.07639999999998 AuxInfo=1/0/N:9,8,7,5,6,10,4,3,1,2/CRV:6.3,10.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s7;s1s2s6;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000222222 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:9,8,7,5,6,10,4,3,1,2/CRV:6.3,10.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s7;s1s2s6;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19247.inp" -scrdir="/scratch/" chk=000222222-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 000222222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 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 (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| 0.000254 0.000070 0.041372 0.012146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.125226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 581.7075085310 128 296 128 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 132.07639999999998 AuxInfo=1/0/N:9,8,7,5,6,10,4,3,1,2/CRV:6.3,10.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s7;s1s2s6;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317970 0.000000 3.697870 2.845323 0.000000 4.018263 2.991803 1.432403 0.000000 3.183826 3.467825 2.497874 3.792834 0.000000 2.449554 2.486883 1.476268 2.416833 1.567661 0.000000 3.718046 3.412638 3.200425 4.498252 1.556126 2.601862 0.000000 3.207178 4.379624 3.824734 4.946410 1.546056 2.572783 2.573886 0.000000 5.121078 4.931733 4.432310 5.818636 2.591478 3.967584 1.544392 3.195416 0.000000 1.400880 1.254118 2.480306 2.891302 2.579566 1.537942 2.985250 3.277646 4.515070 0.000000 4.173998 4.267891 2.502586 3.871146 1.110043 2.122164 2.174272 2.168430 2.741844 3.457831 0.000000 2.557457 3.234396 2.091640 2.640939 2.186684 1.103125 3.525284 2.644942 4.767930 2.141259 2.553932 0.000000 4.067304 3.076238 2.829095 4.041849 2.199002 2.721185 1.109058 3.522521 2.169279 3.015067 2.592846 3.786356 0.000000 3.244839 3.136107 3.808178 4.929470 2.187572 2.955735 1.109180 2.757345 2.181435 2.785181 3.087600 3.834205 1.770065 0.000000 3.507243 4.898297 3.996059 4.960323 2.198874 2.801808 3.535941 1.105638 4.156349 3.692720 2.496452 2.426517 4.371457 3.798829 0.000000 2.560369 4.103933 4.278553 5.243785 2.201662 2.861655 2.873431 1.104408 3.666007 3.021647 3.099049 2.947413 3.816113 2.609830 1.783973 0.000000 4.201129 5.268847 4.641649 5.875715 2.197703 3.537428 2.808813 1.104326 2.854936 4.258556 2.533486 3.685872 3.862790 3.049328 1.782730 1.791091 0.000000 5.773035 5.473967 4.384618 5.805749 2.841313 4.192747 2.197396 3.594967 1.106469 5.035463 2.536315 4.928624 2.550510 3.107389 4.366974 4.310255 3.221125 0.000000 5.735384 5.280911 5.131487 6.457485 3.548590 4.774283 2.197242 4.187794 1.105245 5.092918 3.761454 5.672004 2.485939 2.534316 5.199812 4.493419 3.841863 1.787044 0.000000 5.257543 5.519691 5.116998 6.499153 2.890054 4.398784 2.206890 2.919341 1.104748 4.929981 3.109223 5.028436 3.103066 2.542694 3.873237 3.339224 2.256307 1.786101 1.782217 0.000000 4.131942 2.815919 1.034456 2.068374 2.677668 2.084145 2.852150 4.177535 4.002943 2.788097 2.682136 2.966929 2.168691 3.518551 4.571995 4.615140 4.854026 3.948347 4.531879 4.853519 0.000000 4.980003 3.993367 2.048159 1.020981 4.470454 3.224327 5.238117 5.630972 6.433930 3.892944 4.321456 3.299643 4.743252 5.791798 5.533218 6.050356 6.508790 6.263670 7.092851 7.139394 2.615091 0.000000 4.012428 2.539304 2.095467 1.028483 4.302859 2.906060 4.742163 5.474355 6.142281 2.851990 4.556263 3.290284 4.162549 5.007369 5.615966 5.608046 6.420230 6.250715 6.645921 6.874975 2.380308 1.732795 0.000000 0.996895 2.387049 4.415737 4.576306 4.047580 3.311999 4.321593 4.085484 5.722137 1.967757 5.072455 3.497610 4.577461 3.663566 4.452513 3.309571 5.008744 6.466368 6.195823 5.874236 4.740642 5.565112 4.359459 0.000000 C6H14N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:9,8,7,5,6,10,4,3,1,2/CRV:6.3,10.1/rA:24OO1NNCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s7;s1s2s6;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5822960 0.9021783 0.7773344 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= 3916 NPrTT= 19558 LenC2= 3781 LenP2D= 13300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.25D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -496.047587093563 -496.143012934446 -0.095425840883 -496.215389628224 -0.072376693778 -495.553146360951 0.662243267273 -496.262039283635 -0.708892922685 -496.325208858367 -0.063169574731 -496.328757793755 -0.003548935389 -496.329133380375 -0.000375586620 -496.329150463492 -0.000017083117 -496.329192324882 -0.000041861390 -496.329191780194 0.000000544689 -496.329192543960 -0.000000763766 -496.329192558124 -0.000000014164 -496.329192575845 -0.000000017721 -496.329192576601 -0.000000000756 -496.329192576629 -0.000000000029 -496.329192576628 0.000000000002 -496.329192577 17 4.939414797837e+02 -2.323242231834e+03 7.512640509429e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35171090. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 8.72D+01 3.71D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 1.27D+01 1.30D+00. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 3.08D-02 2.38D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 8.75D-06 3.95D-04. 33 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 4.32D-10 2.19D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 2.88D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.771 -2.366 85.370 -3.099 0.751 78.430 133.174 -6.643 140.799 -13.039 6.676 139.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT685.100S 2017-11-30T23:30:02.000+01:00 -18.81230 -18.76824 -14.01098 -13.99329 -10.03320 -9.93958 -9.90997 -9.89538 -9.88418 -9.87952 -1.01720 -0.93705 -0.87713 -0.75193 -0.69932 -0.65530 -0.62455 -0.57724 -0.54660 -0.50549 -0.46923 -0.44450 -0.43737 -0.42402 -0.40512 -0.40056 -0.39256 -0.36475 -0.35775 -0.34514 -0.33415 -0.32566 -0.31443 -0.28771 -0.28382 -0.27993 -0.27569 -0.23574 -0.18907 -0.18445 -0.05276 0.03567 0.06393 0.07433 0.09003 0.10965 0.11750 0.12430 0.13087 0.13802 0.14701 0.15219 0.15742 0.16042 0.17517 0.17862 0.18969 0.19803 0.21195 0.22125 0.22634 0.24262 0.25501 0.26655 0.27874 0.29111 0.29957 0.32100 0.34269 0.35642 0.37255 0.37543 0.40012 0.42337 0.44008 0.44487 0.46033 0.47001 0.47525 0.49195 0.50847 0.50969 0.53850 0.54823 0.57114 0.60154 0.62040 0.69239 0.71103 0.73458 0.76352 0.79886 0.82016 0.83353 0.87257 0.90029 0.91850 0.93730 0.95472 0.96460 1.02481 1.03791 1.04625 1.05174 1.07747 1.09628 1.10747 1.14252 1.14662 1.18726 1.21257 1.27557 1.30976 1.34694 1.41345 1.52113 1.63239 1.75814 22.39443 22.53575 22.59846 22.64542 22.67294 22.68401 31.43360 31.49983 41.46052 41.55582 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 O O N N C C C C C C H H H H H H H H H H H H H H -0.410187 -0.259837 -0.311957 -0.590203 -0.018978 -0.150680 -0.377107 -0.742912 -0.708456 0.144202 0.220525 0.270822 0.196585 0.207016 0.216014 0.240734 0.213198 0.212067 0.219749 0.215720 0.254843 0.295519 0.289749 0.373573 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.036614 -0.259837 -0.057114 -0.004935 0.201548 0.120142 0.026495 -0.072966 -0.060919 0.144202 0.00000 -2.54090492e-01 -1.46549875e-02 -1.71125613e-01 9.47712068e+01 -2.36585689e+00 8.53701729e+01 -3.09933873e+00 7.51472968e-01 7.84303629e+01 -6.0079 -0.0009 -0.0007 -0.0003 13.0532 17.8632 44.1083 63.0285 79.1331 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.6977 62.7700 79.0289 116.2310 145.6214 176.3525 204.2737 228.2559 235.9911 275.3714 327.3849 342.0295 400.4755 425.1341 475.5245 497.7606 579.2786 609.4513 632.3753 697.9104 732.2413 761.7534 794.1261 861.3435 945.4662 969.7269 990.2196 1035.9979 1046.1009 1079.0214 1096.8121 1148.5486 1171.9692 1175.5606 1225.7127 1235.7463 1255.0499 1272.3478 1277.8201 1330.5807 1341.7206 1358.8128 1386.7062 1395.4599 1461.0568 1472.3901 1476.1461 1480.2588 1486.9902 1489.5374 1622.9595 1653.6380 2965.3818 2977.3574 2979.7476 2985.2789 3017.0665 3053.7516 3071.3524 3074.8005 3079.7494 3088.3926 3351.7215 3414.0814 3490.8167 3588.9135 4.4300 1.8588 5.0457 3.2389 4.5973 2.0582 1.0439 2.2101 1.8607 2.7945 3.6493 2.8951 1.2647 2.8047 3.3459 2.5988 1.3317 2.5912 1.7835 2.7225 1.7734 1.4047 2.3104 2.4311 1.5837 1.2505 1.9023 2.7051 2.9449 2.6137 1.7277 2.8002 3.0040 2.2258 1.4096 1.3052 1.4677 1.2880 1.2440 1.3788 1.5039 1.5511 1.2179 1.1983 1.0799 1.0444 1.0752 1.0557 1.0671 1.0597 1.7933 2.0650 1.0608 1.0364 1.0815 1.0370 1.1002 1.0849 1.0997 1.0992 1.0990 1.0995 1.0734 1.0462 1.0638 1.0976 0.0050 0.0043 0.0186 0.0258 0.0574 0.0377 0.0257 0.0678 0.0611 0.1249 0.2304 0.1995 0.1195 0.2987 0.4458 0.3794 0.2633 0.5671 0.4202 0.7813 0.5602 0.4802 0.8585 1.0627 0.8341 0.6929 1.0990 1.7106 1.8987 1.7929 1.2246 2.1764 2.4310 1.8123 1.2478 1.1743 1.3621 1.2285 1.1967 1.4383 1.5951 1.6874 1.3798 1.3748 1.3582 1.3341 1.3803 1.3629 1.3902 1.3853 2.7831 3.3270 5.4958 5.4133 5.6576 5.4448 5.9006 5.9606 6.1120 6.1229 6.1414 6.1790 7.1044 7.1847 7.6380 8.3295 0.2882 0.1112 0.3997 6.2082 0.2390 1.9138 0.1846 14.0942 0.4822 6.0728 3.4591 1.2069 71.2458 7.1887 8.2782 8.5990 149.5785 54.4623 88.7099 84.4378 92.6610 1.4474 17.6599 9.6118 7.3267 3.6630 8.2939 221.7220 1.7858 9.6982 5.4920 2.0406 14.3257 0.3531 5.3955 3.8628 6.4311 6.0610 3.4310 5.2100 4.3840 3.4785 11.9069 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