Gaussian 09 GINC-KIMIK2062 CBGUSER 000103033 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.07639999999998 0 1 AuxInfo=1/0/N:8,9,6,5,7,10,3,4,1,2/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3CCC3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s6;s2s3s4;s5;s6;s3;s8;s8;s8;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20430.inp" -scrdir="/scratch/" chk=000103033.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 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 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 7 10 5 10 13 7 10 20 6 7 11 8 9 12 14 15 16 17 18 19 1.2232 1.2232 1.4429 1.3957 1.0151 1.3736 1.3765 1.0135 1.5145 1.5217 1.0945 1.5314 1.5315 1.0977 1.095 1.0954 1.0951 1.095 1.0962 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 7 7 10 3 3 3 6 6 7 5 5 5 8 8 9 1 1 4 6 6 6 14 14 15 6 6 6 17 17 18 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 10 20 20 6 7 11 7 11 11 8 9 12 9 12 12 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 3 4 4 112.8083 124.0015 123.1264 111.3341 124.3511 124.3146 112.3129 100.498 108.6736 111.855 113.1844 109.5573 111.0186 111.0286 108.8673 110.1104 107.8213 107.8778 126.7001 124.7211 108.5784 111.9211 110.4938 110.7682 107.6654 108.1588 107.6747 112.4316 109.8606 112.1206 106.9392 108.4868 106.7129 126.3854 126.8333 106.7807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 5 5 13 13 10 10 20 20 7 7 20 20 3 3 3 7 7 7 11 11 11 3 3 6 6 11 11 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 12 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 10 10 10 10 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 7 11 6 7 11 2 4 2 4 1 5 1 5 2 3 2 3 8 9 12 8 9 12 8 9 12 1 4 1 4 1 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 -119.219 -0.1878 114.7726 63.61 -177.3588 -62.3984 -179.5047 0.2368 -2.3051 177.4363 179.8522 0.0649 -0.2548 179.9579 179.5588 -0.1811 -0.3342 179.9259 -69.2816 53.561 172.1774 178.5827 -58.5747 60.0416 54.2405 177.083 -64.3006 -179.72 0.0725 -60.3564 119.4361 65.9877 -114.2198 64.3064 -175.7188 -56.4839 -59.0647 60.9102 -179.8549 -176.5232 -56.5483 62.6866 -63.1871 177.8492 59.3672 60.1781 -58.7857 -177.2677 177.6016 58.6378 -59.8442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3139 LenP2D= 11505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.49D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00349 0.00555 0.00919 0.01177 0.01728 0.01792 0.02010 0.02156 0.03510 0.04417 0.04757 0.05159 0.05366 0.05381 0.05535 0.05565 0.05616 0.07032 0.13537 0.14304 0.15818 0.15995 0.16000 0.16002 0.16013 0.16092 0.16212 0.17061 0.17264 0.20794 0.22700 0.24577 0.25488 0.29190 0.29543 0.30193 0.31633 0.33746 0.34123 0.34214 0.34232 0.34258 0.34273 0.34302 0.34933 0.36164 0.42006 0.43529 0.45222 0.46377 0.49146 0.88483 0.93309 RFO step: Lambda=-2.12140561D-07. 1 2 0.00047637 0.00000032 0.00000040 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.36899 2.36783 2.78319 2.62429 1.92265 2.64145 2.71176 1.92760 2.94768 2.92772 2.09723 2.92189 2.91905 2.09509 2.09258 2.08728 2.09063 2.08930 2.08738 2.08779 1.98661 2.18001 2.11561 1.97718 2.17870 2.12730 2.01363 1.77861 1.93391 1.96049 1.88789 1.88473 1.92587 1.96005 1.83010 1.94830 1.89913 1.89552 2.22141 2.21180 1.84986 1.94333 1.92749 1.95130 1.86868 1.88968 1.88021 1.94001 1.92227 1.94822 1.88303 1.89063 1.87731 2.25150 2.19918 1.83251 -2.13211 -0.00306 1.99868 1.05626 -3.09787 -1.09613 -3.13518 0.00426 -0.03845 3.10099 3.12858 0.00202 -0.00947 -3.13603 3.13566 -0.00387 -0.00935 3.13431 -1.19385 0.99200 3.04709 3.06112 -1.03622 1.01888 0.98268 -3.11466 -1.05956 -3.12613 0.00054 -0.96092 2.16575 1.11937 -2.03714 1.17339 -3.03617 -0.94289 -1.01912 1.05450 -3.13540 -3.11082 -1.03720 1.05609 -1.05579 3.14138 1.05725 1.11772 -0.96830 -3.05243 -3.07165 1.12552 -0.95861 0.00004 -0.00005 0.00012 0.00009 0.00000 0.00001 0.00001 0.00003 -0.00006 0.00007 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00004 0.00005 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00005 0.00003 -0.00005 0.00003 -0.00004 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00004 0.00009 0.00002 0.00001 -0.00005 -0.00005 -0.00009 0.00000 -0.00001 0.00023 0.00004 -0.00002 -0.00001 -0.00005 -0.00003 0.00000 -0.00007 0.00001 -0.00018 0.00004 0.00011 0.00000 -0.00010 0.00010 -0.00006 0.00015 -0.00014 -0.00016 0.00003 0.00020 -0.00005 -0.00021 0.00010 0.00007 0.00015 -0.00005 0.00012 -0.00002 -0.00008 0.00019 0.00001 0.00008 -0.00009 -0.00010 -0.00011 0.00010 -0.00008 0.00017 -0.00011 -0.00001 -0.00009 -0.00018 0.00008 0.00010 -0.00067 -0.00079 -0.00054 0.00006 -0.00006 0.00018 0.00003 0.00049 -0.00067 -0.00022 0.00126 -0.00057 0.00121 -0.00062 0.00052 0.00008 0.00057 0.00014 0.00013 0.00003 -0.00008 0.00008 -0.00002 -0.00012 -0.00008 -0.00018 -0.00029 -0.00104 0.00078 -0.00110 0.00072 -0.00103 0.00079 -0.00025 -0.00024 -0.00031 0.00000 0.00001 -0.00006 -0.00008 -0.00007 -0.00014 -0.00031 -0.00018 -0.00013 -0.00047 -0.00035 -0.00030 -0.00027 -0.00015 -0.00010 0.00004 -0.00014 0.00030 0.00014 -0.00004 -0.00014 0.00015 0.00010 0.00001 0.00015 -0.00003 -0.00022 0.00006 -0.00003 0.00002 0.00009 0.00011 0.00002 0.00018 0.00001 0.00018 -0.00012 0.00002 0.00015 0.00014 -0.00029 -0.00008 -0.00022 0.00009 -0.00005 0.00024 0.00001 0.00010 0.00029 0.00018 -0.00015 -0.00029 -0.00014 0.00001 -0.00010 0.00011 -0.00014 -0.00004 -0.00011 0.00016 0.00008 0.00007 0.00002 0.00005 -0.00017 -0.00004 0.00011 0.00002 0.00023 -0.00002 -0.00021 0.00094 0.00068 0.00061 -0.00099 -0.00125 -0.00131 0.00007 -0.00107 0.00191 0.00077 0.00050 -0.00067 0.00083 -0.00034 -0.00001 0.00108 -0.00034 0.00076 0.00021 0.00030 0.00040 0.00058 0.00068 0.00077 0.00045 0.00055 0.00064 -0.00115 0.00001 -0.00142 -0.00025 -0.00115 0.00001 0.00111 0.00118 0.00118 0.00076 0.00084 0.00083 0.00121 0.00129 0.00128 0.00058 0.00058 0.00063 0.00082 0.00082 0.00087 0.00029 0.00028 0.00033 0.00001 -0.00016 0.00026 0.00022 -0.00002 -0.00013 0.00010 0.00005 -0.00009 0.00015 -0.00003 0.00001 0.00010 -0.00005 0.00001 0.00004 0.00008 0.00001 0.00011 0.00002 0.00000 -0.00008 0.00013 0.00015 0.00003 -0.00018 -0.00014 -0.00006 -0.00006 -0.00021 0.00026 0.00021 0.00005 0.00008 0.00027 -0.00008 -0.00014 -0.00019 0.00013 -0.00012 0.00003 0.00005 -0.00003 -0.00003 0.00006 -0.00002 -0.00003 0.00012 -0.00003 0.00000 -0.00015 0.00011 -0.00007 0.00005 0.00006 -0.00011 0.00027 -0.00011 0.00007 -0.00093 -0.00131 -0.00113 0.00010 -0.00059 0.00124 0.00055 0.00176 -0.00124 0.00204 -0.00096 0.00051 0.00116 0.00024 0.00090 0.00033 0.00033 0.00031 0.00067 0.00066 0.00065 0.00037 0.00036 0.00035 -0.00219 0.00079 -0.00252 0.00047 -0.00218 0.00080 0.00085 0.00094 0.00087 0.00076 0.00085 0.00078 0.00113 0.00122 0.00114 0.00028 0.00040 0.00050 0.00035 0.00047 0.00057 0.00001 0.00013 0.00024 2.36901 2.36768 2.78345 2.62452 1.92263 2.64132 2.71186 1.92765 2.94759 2.92787 2.09720 2.92189 2.91915 2.09504 2.09259 2.08731 2.09070 2.08931 2.08749 2.08780 1.98661 2.17992 2.11574 1.97733 2.17874 2.12712 2.01349 1.77855 1.93385 1.96028 1.88815 1.88494 1.92592 1.96013 1.83038 1.94822 1.89899 1.89534 2.22154 2.21169 1.84989 1.94337 1.92746 1.95127 1.86875 1.88966 1.88018 1.94014 1.92224 1.94822 1.88288 1.89074 1.87724 2.25154 2.19924 1.83240 -2.13185 -0.00317 1.99875 1.05534 -3.09918 -1.09726 -3.13508 0.00368 -0.03721 3.10155 3.13035 0.00078 -0.00743 -3.13699 3.13617 -0.00270 -0.00912 3.13520 -1.19352 0.99233 3.04741 3.06179 -1.03555 1.01953 0.98304 -3.11430 -1.05921 -3.12832 0.00133 -0.96343 2.16622 1.11719 -2.03634 1.17425 -3.03523 -0.94202 -1.01835 1.05535 -3.13462 -3.10968 -1.03598 1.05723 -1.05551 -3.14141 1.05775 1.11807 -0.96783 -3.05185 -3.07164 1.12566 -0.95837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000026 0.001679 0.000476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.266772e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 7 10 5 10 13 7 10 20 6 7 11 8 9 12 14 15 16 17 18 19 1.2536 1.253 1.4728 1.3887 1.0174 1.3978 1.435 1.02 1.5598 1.5493 1.1098 1.5462 1.5447 1.1087 1.1073 1.1045 1.1063 1.1056 1.1046 1.1048 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-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 5 5 10 7 7 10 3 3 3 6 6 7 5 5 5 8 8 9 1 1 4 6 6 6 14 14 15 6 6 6 17 17 18 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 10 20 20 6 7 11 7 11 11 8 9 12 9 12 12 4 5 5 14 15 16 15 16 16 17 18 19 18 19 19 3 4 4 113.8243 124.9051 121.2156 113.284 124.8304 121.8853 115.3728 101.907 110.8048 112.3278 108.1679 107.9871 110.3443 112.3026 104.8571 111.6293 108.8119 108.6055 127.2776 126.727 105.9893 111.3445 110.4371 111.8012 107.0677 108.2706 107.7283 111.1546 110.1379 111.625 107.8894 108.3254 107.5617 129.0012 126.0038 104.9949 -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 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 10 10 10 13 13 13 5 5 13 13 10 10 20 20 7 7 20 20 3 3 3 7 7 7 11 11 11 3 3 6 6 11 11 5 5 5 9 9 9 12 12 12 5 5 5 8 8 8 12 12 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 10 10 10 10 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 7 11 6 7 11 2 4 2 4 1 5 1 5 2 3 2 3 8 9 12 8 9 12 8 9 12 1 4 1 4 1 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 -122.1612 -0.1753 114.5158 60.5195 -177.4947 -62.8035 -179.6324 0.2443 -2.2029 177.6738 179.2546 0.1158 -0.5427 -179.6814 179.6601 -0.2215 -0.5359 179.5825 -68.4025 56.8373 174.5856 175.3894 -59.3708 58.3775 56.3033 -178.4569 -60.7086 -179.1139 0.0311 -55.0565 124.0885 64.1354 -116.7196 67.2305 -173.96 -54.0234 -58.3911 60.4184 -179.645 -178.2367 -59.4272 60.5094 -60.4925 -180.0122 60.576 64.0404 -55.4793 -174.8911 -175.9925 64.4878 -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|-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 0 132.07639999999998 AuxInfo=1/0/N:8,9,6,5,7,10,3,4,1,2/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3CCC3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s6;s2s3s4;s5;s6;s3;s8;s8;s8;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.585399 0.000000 3.468962 2.338674 0.000000 2.321890 2.325844 2.225305 0.000000 2.435624 3.541747 1.442943 2.352479 0.000000 3.054402 4.545318 2.456649 3.440339 1.514485 0.000000 1.223214 3.451065 2.279872 1.373569 1.521709 2.514973 0.000000 4.482305 5.269850 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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 1.13246 0.85921 0.97419 0.83664 1.25870 1.07626 1.06621 0.41598 0.20727 0.36378 1.13245 0.85926 0.97259 0.82618 1.12490 1.19456 1.09061 0.29618 0.34146 0.37880 1.15906 0.83128 0.81637 0.70310 0.98555 0.98744 1.17297 0.16553 0.17430 0.41808 1.15908 0.83109 0.83521 0.67596 1.02735 1.00185 1.13662 0.17559 0.09579 0.42150 1.17427 0.81404 0.73984 0.56352 0.89194 0.79795 0.95378 0.03814 -0.00976 0.22596 1.17429 0.81416 0.72906 0.52886 0.86076 0.91569 0.86237 0.05271 0.12899 -0.02064 1.17446 0.81399 0.79375 0.22062 0.85228 0.90362 0.76446 0.10180 0.09164 0.15528 1.17422 0.81429 0.72541 0.68893 0.90999 0.89528 0.91977 0.20794 0.17330 0.21332 1.17420 0.81431 0.72354 0.69976 0.92941 0.93063 0.87004 0.22096 0.22806 0.13362 1.17439 0.81441 0.79307 0.08154 0.87211 0.86313 0.80657 0.12166 0.15935 0.15082 0.51715 0.19836 0.51654 0.23552 0.48914 0.17821 0.51611 0.27820 0.51345 0.25268 0.51559 0.26227 0.51255 0.26175 0.51384 0.26332 0.51636 0.24383 0.48273 0.15918 2.6595 0.9789 -0.7957 2.9435 -62.0700 -69.2244 -56.9936 10.2905 -0.5793 -3.0158 0.6926 -6.4617 5.7691 10.2905 -0.5793 -3.0158 1.1870 19.9163 -7.1821 -1.4599 -32.0476 1.6215 -6.6633 -4.2238 -3.8498 4.7360 -1049.1460 -599.6469 -243.7479 50.8733 6.2104 -1.4014 -9.2890 -5.1115 3.2778 -282.2394 -205.9629 -126.2702 -8.6363 0.2144 -5.7118 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:8,9,6,5,7,10,3,4,1,2/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3CCC3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s6;s2s3s4;s5;s6;s3;s8;s8;s8;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.721371 0.000000 3.571646 2.385105 0.000000 2.376561 2.396494 2.240307 0.000000 2.508928 3.615559 1.472801 2.355241 0.000000 3.129177 4.717407 2.563417 3.527909 1.559845 0.000000 1.253617 3.563658 2.347550 1.397795 1.549283 2.582554 0.000000 4.562026 5.436048 3.145965 4.759894 2.549673 1.546195 3.938524 0.000000 3.607902 4.665549 3.073313 3.662424 2.578369 1.544693 3.080185 2.556858 0.000000 3.575462 1.253003 1.388717 1.435001 2.397918 3.578824 2.366185 4.440375 3.710478 0.000000 2.859508 4.269081 2.135868 3.062701 1.109806 2.178147 2.166533 2.736385 3.518209 3.111075 0.000000 2.821904 5.549427 3.447498 3.964564 2.132866 1.108672 2.740397 2.173803 2.169797 4.341870 2.439543 0.000000 4.539768 2.706784 1.017425 3.212543 2.217925 2.990313 3.340750 3.070812 3.509133 2.104329 2.641913 3.978906 0.000000 5.163502 5.012318 2.912749 4.846556 2.871053 2.205292 4.321309 1.107347 2.813652 4.209414 3.183081 3.106438 2.525071 0.000000 5.215437 6.385720 4.170365 5.645572 3.513194 2.191667 4.757443 1.104540 2.814610 5.405599 3.727557 2.511756 4.090771 1.778818 0.000000 4.766919 5.835668 3.465896 5.114052 2.770539 2.210253 4.206853 1.106311 3.528423 4.816709 2.493070 2.540149 3.343272 1.793955 1.785530 0.000000 4.253224 4.059516 2.772648 3.651076 2.847729 2.200251 3.459328 2.854798 1.105608 3.324498 3.854154 3.099490 3.019564 2.664550 3.231727 3.863953 0.000000 4.432587 5.709057 4.091240 4.749271 3.533625 2.186565 4.084826 2.770655 1.104594 4.798435 4.346524 2.536412 4.395500 3.100472 2.574277 3.799627 1.786837 0.000000 3.065038 4.643393 3.423615 3.281041 2.855202 2.205571 2.754647 3.524310 1.104809 3.691394 3.848750 2.496844 4.084442 3.853119 3.806370 4.386553 1.791947 1.782465 0.000000 2.744372 2.714397 3.211955 1.020040 3.347776 4.446618 2.150119 5.744867 4.414504 2.155478 4.002967 4.787899 4.142846 5.836244 6.591280 6.115485 4.398597 5.464746 3.839489 0.000000 1.8377723 1.0890375 0.8280661 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3128 LenP2D= 11386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.63D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.691927957486 -493.526498204738 0.165429752748 -493.904771710150 -0.378273505411 -493.995365515359 -0.090593805209 -494.003534162816 -0.008168647457 -494.006192216498 -0.002658053682 -494.006362098289 -0.000169881791 -494.006380738733 -0.000018640444 -494.006383483448 -0.000002744715 -494.006455787516 -0.000072304068 -494.006455990060 -0.000000202544 -494.006455952975 0.000000037085 -494.006456117402 -0.000000164427 -494.006456130373 -0.000000012971 -494.006456130678 -0.000000000305 -494.006456130726 -0.000000000048 -494.006456130722 0.000000000003 -494.006456130734 -0.000000000011 -494.006456131 18 4.924774816658e+02 -2.276319161556e+03 7.287584483533e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27409338. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04632368e+00 3.85124240e-01 -3.13064813e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011202035 -0.047511078 0.004706062 -0.039274423 0.029237187 0.010672963 -0.011392538 0.010112436 -0.000823700 -0.003010878 -0.020294935 0.005082864 -0.009434131 0.005211364 -0.003782927 0.016332934 0.002676350 0.008688789 0.006456577 0.004079077 -0.008391424 0.002172963 -0.002069071 -0.003679444 0.003972371 -0.001276971 0.006436237 0.022415433 0.024988702 -0.014140875 0.007306207 -0.007271138 -0.007107765 0.000199765 -0.007213570 -0.002328474 -0.004154253 0.002138601 0.001197617 -0.002909230 0.006941449 0.001156843 0.004733631 0.001054775 0.002837869 0.002475284 -0.000191813 -0.007508411 -0.003832763 0.004939454 -0.000885242 0.005265224 -0.000026949 0.002726868 -0.004283838 -0.004818895 0.003126386 -0.004240369 -0.000704975 0.002015764 0.047511078 0.011655522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -494.018613212304 -494.018624051167 -0.000010838864 -494.018623284622 0.000000766545 -494.018624194172 -0.000000909550 -494.018624203202 -0.000000009029 -494.018624206275 -0.000000003073 -494.018624206387 -0.000000000112 -494.018624206398 -0.000000000011 -494.018624206404 -0.000000000007 -494.018624206 9 4.917259159015e+02 -2.250147094650e+03 7.161629660744e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27406987. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 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 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 -18.766288 -18.755017 -14.057797 -14.044871 -10.049224 -10.031212 -9.972929 -9.929671 -9.904430 -9.894555 -0.994483 -0.968975 -0.906363 -0.838632 -0.746988 -0.670532 -0.632864 -0.605255 -0.582648 -0.533523 -0.480204 -0.469364 -0.454163 -0.428129 -0.411589 -0.390709 -0.382767 -0.374761 -0.359947 -0.351897 -0.348319 -0.322506 -0.312367 -0.307938 -0.256460 -0.246649 -0.235261 -0.223540 -0.064874 -0.000212 0.034930 0.067494 0.083787 0.088502 0.093621 0.108521 0.112737 0.130814 0.140580 0.143175 0.153992 0.157920 0.173347 0.187869 0.193199 0.206945 0.220066 0.229701 0.241109 0.251275 0.263235 0.272872 0.296547 0.308807 0.321090 0.331562 0.341259 0.350941 0.382122 0.385883 0.397774 0.410358 0.440729 0.452766 0.469542 0.478473 0.492781 0.527464 0.543744 0.570584 0.605265 0.645787 0.660238 0.710307 0.768516 0.778770 0.790132 0.795292 0.810115 0.836470 0.845607 0.871403 0.898056 0.935863 0.979100 0.989723 1.016965 1.033054 1.053260 1.094888 1.113009 1.134521 1.173921 1.218644 1.239675 1.339023 1.365905 1.457982 1.631382 1.686891 22.340629 22.405500 22.520525 22.595212 22.624375 22.642286 31.423976 31.480701 41.524089 41.536982 29.117231 29.117723 22.043591 22.045418 15.959634 15.956803 15.957792 15.959483 15.956902 15.956795 2.233751 2.632207 2.280571 2.071035 1.494864 1.667466 1.340695 1.605059 1.734249 1.450344 1.421983 1.633361 1.287758 1.263851 1.183793 1.327337 2.228969 2.276332 1.354173 1.538482 1.138591 1.333728 1.274710 1.156210 2.150222 2.342406 1.945491 2.423950 2.199770 2.345780 1.429309 1.425669 1.344498 1.268753 1.312796 1.225512 1.297989 1.749004 1.266476 1.148099 0.911047 1.636171 1.234879 1.189427 1.545169 1.942085 1.642698 1.904452 1.401742 1.720115 1.464640 1.632843 1.741018 1.376302 1.645733 1.551516 1.452357 2.871912 2.098735 1.927517 2.123797 2.391187 1.665128 2.425611 2.178347 3.256111 3.289389 1.810434 1.953746 2.046833 2.537924 2.182603 2.241087 2.475460 2.668563 2.721751 2.617197 2.637945 2.692997 2.932865 3.001359 2.706690 2.965005 3.026718 3.001911 2.930564 2.922817 2.717891 2.695760 2.725325 2.659714 2.703856 2.856842 2.513095 2.742471 2.860520 3.409786 3.854020 5.113311 5.156294 57.398747 57.410266 57.405073 57.397688 57.397832 57.372789 80.073208 80.077380 105.846627 105.843095 4.917259159015D+02 PT478.200S 2017-07-30T06:19:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C H H H H H H H H H H -0.190706 -0.216979 -0.413681 -0.360026 -0.189659 -0.046234 0.128090 -0.722450 -0.724538 0.162958 0.284489 0.247949 0.332651 0.205691 0.233867 0.222130 0.225691 0.222843 0.239814 0.358098 0.00000 -10.03121 -9.97293 -9.92967 -9.90443 -9.89456 -0.99448 -0.96897 -0.90636 -0.83863 -0.74699 -0.67053 -0.63286 -0.60526 -0.58265 -0.53352 -0.48020 -0.46936 -0.45416 -0.42813 -0.41159 -0.39071 -0.38277 -0.37476 -0.35995 -0.35190 -0.34832 -0.32251 -0.31237 -0.30794 -0.25646 -0.24665 -0.23526 -0.22354 -0.06487 -0.00021 0.03493 0.06749 0.08379 0.08850 0.09362 0.10852 0.11274 0.13081 0.14058 0.14317 0.15399 0.15792 0.17335 0.18787 0.19320 0.20694 0.22007 0.22970 0.24111 0.25127 0.26323 0.27287 0.29655 0.30881 0.32109 0.33156 0.34126 0.35094 0.38212 0.38588 0.39777 0.41036 0.44073 0.45277 0.46954 0.47847 0.49278 0.52746 0.54374 0.57058 0.60527 0.64579 0.66024 0.71031 0.76852 0.77877 0.79013 0.79529 0.81011 0.83647 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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 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 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 1.13254 0.85914 0.97795 0.85068 1.26088 1.05238 1.05990 0.42517 0.21984 0.37268 1.13253 0.85918 0.97707 0.84171 1.10118 1.19061 1.08824 0.29489 0.35733 0.38936 1.15910 0.83126 0.81774 0.71578 0.97189 0.98773 1.17056 0.14568 0.18065 0.42553 1.15918 0.83109 0.83219 0.71092 1.01039 0.97994 1.12928 0.17354 0.13281 0.44113 1.17437 0.81407 0.73571 0.59559 0.87508 0.78061 0.94261 0.03095 -0.00076 0.20126 1.17436 0.81418 0.72710 0.55378 0.83840 0.91053 0.85640 0.05416 0.11945 -0.01372 1.17456 0.81406 0.79205 0.24680 0.84084 0.88769 0.74875 0.10217 0.08304 0.15919 1.17425 0.81432 0.72397 0.70043 0.90453 0.88929 0.91162 0.20906 0.17497 0.21158 1.17423 0.81434 0.72280 0.70609 0.92500 0.92531 0.86166 0.21743 0.22618 0.13160 1.17450 0.81446 0.79418 0.11440 0.86538 0.83885 0.79023 0.10690 0.15390 0.15863 0.51017 0.22407 0.51213 0.25069 0.48795 0.18053 0.51065 0.28551 0.50971 0.25784 0.51087 0.27076 0.50858 0.27467 0.51004 0.27161 0.51104 0.25077 0.48221 0.16714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C H H H H H H H H H H -0.211173 -0.232105 -0.405931 -0.400463 -0.149489 -0.034635 0.150857 -0.714024 -0.704650 0.188563 0.265762 0.237181 0.331519 0.203840 0.232455 0.218361 0.216747 0.218345 0.238191 0.350649 0.00000 1.15333397e+00 5.06506072e-01 -3.35983710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9315 1.2874 -0.8540 3.3137 -63.0219 -69.3867 -57.3124 10.1983 -0.9401 -2.4187 0.2184 -6.1464 5.9280 10.1983 -0.9401 -2.4187 9.8448 21.7070 -6.1845 0.1588 -33.4870 2.8659 -4.9590 -3.9341 -4.3993 3.9383 -1131.5123 -623.1825 -252.2543 65.9813 -11.1494 2.4792 0.5676 -19.0427 10.3036 -300.2506 -218.7210 -130.5978 -3.7898 -5.3077 -5.6629 0 -494.0186242 5.229E-9 6.6E-5 0.1623851,-4.5696751,4.40729,7.5822234,-0.6989733,-1.7982504 C01 [X(C6H10N2O2)] 1.153334 0.5065061 -0.3359837 @ -0.000036000 -0.000067557 -0.000100727 0.000047728 -0.000027185 -0.000006598 -0.000027703 0.000105093 -0.000095599 0.000028869 0.000019284 -0.000098062 0.000158922 -0.000078659 -0.000128484 -0.000105741 -0.000034832 -0.000037974 0.000066872 0.000032830 0.000327697 0.000006292 0.000029925 0.000019810 -0.000026650 0.000010360 0.000016862 -0.000154715 0.000005064 0.000053121 0.000001086 0.000023569 -0.000001677 0.000020936 0.000005937 0.000017273 0.000013694 0.000004210 0.000031481 -0.000010265 0.000006950 0.000001299 0.000010804 -0.000011474 0.000008780 0.000001735 -0.000002042 -0.000028737 -0.000000781 0.000012152 0.000000939 0.000032739 0.000002139 0.000010616 -0.000004140 -0.000010802 0.000005217 -0.000023681 -0.000024959 0.000004763 132.07639999999998 AuxInfo=1/0/N:8,9,6,5,7,10,3,4,1,2/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3CCC3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s6;s2s3s4;s5;s6;s3;s8;s8;s8;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000103033 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:8,9,6,5,7,10,3,4,1,2/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3CCC3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s6;s2s3s4;s5;s6;s3;s8;s8;s8;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1258.inp" -scrdir="/scratch/" chk=000103033-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 000103033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 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 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000409 0.000099 0.014106 0.006247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.083446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 548.2395720199 120 280 120 38 38 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,9,6,5,7,10,3,4,1,2/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3CCC3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s6;s2s3s4;s5;s6;s3;s8;s8;s8;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.721371 0.000000 3.571647 2.385105 0.000000 2.376561 2.396494 2.240307 0.000000 2.508928 3.615560 1.472802 2.355241 0.000000 3.129177 4.717407 2.563417 3.527909 1.559845 0.000000 1.253616 3.563658 2.347551 1.397796 1.549283 2.582554 0.000000 4.562026 5.436049 3.145966 4.759894 2.549673 1.546195 3.938524 0.000000 3.607902 4.665549 3.073313 3.662423 2.578369 1.544693 3.080185 2.556858 0.000000 3.575462 1.253003 1.388717 1.435001 2.397919 3.578824 2.366185 4.440376 3.710477 0.000000 2.859507 4.269081 2.135868 3.062700 1.109806 2.178147 2.166532 2.736386 3.518209 3.111075 0.000000 2.821904 5.549427 3.447498 3.964564 2.132866 1.108672 2.740396 2.173803 2.169797 4.341870 2.439542 0.000000 4.539768 2.706784 1.017425 3.212543 2.217926 2.990313 3.340750 3.070813 3.509133 2.104330 2.641913 3.978906 0.000000 5.163502 5.012319 2.912750 4.846556 2.871053 2.205292 4.321310 1.107347 2.813652 4.209415 3.183081 3.106438 2.525071 0.000000 5.215437 6.385720 4.170366 5.645572 3.513193 2.191667 4.757443 1.104539 2.814610 5.405599 3.727557 2.511756 4.090771 1.778818 0.000000 4.766919 5.835669 3.465897 5.114051 2.770539 2.210253 4.206853 1.106312 3.528424 4.816709 2.493070 2.540149 3.343272 1.793955 1.785530 0.000000 4.253224 4.059517 2.772648 3.651076 2.847730 2.200251 3.459329 2.854798 1.105607 3.324498 3.854154 3.099489 3.019564 2.664550 3.231727 3.863953 0.000000 4.432587 5.709057 4.091240 4.749271 3.533625 2.186565 4.084826 2.770654 1.104594 4.798435 4.346523 2.536412 4.395500 3.100472 2.574277 3.799627 1.786837 0.000000 3.065038 4.643393 3.423615 3.281041 2.855202 2.205571 2.754646 3.524310 1.104810 3.691394 3.848749 2.496844 4.084443 3.853120 3.806370 4.386553 1.791948 1.782465 0.000000 2.744373 2.714397 3.211955 1.020040 3.347777 4.446618 2.150119 5.744867 4.414504 2.155478 4.002967 4.787899 4.142846 5.836244 6.591280 6.115485 4.398598 5.464746 3.839488 0.000000 C6H10N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:8,9,6,5,7,10,3,4,1,2/E:(1,2)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCC3CCC3HHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s6;s2s3s4;s5;s6;s3;s8;s8;s8;s9;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;; 1.8377722 1.0890373 0.8280661 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= 3240 NPrTT= 16530 LenC2= 3128 LenP2D= 11386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.63D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.707480011979 -493.453868994638 0.253611017341 -493.891476547298 -0.437607552660 -494.004800739123 -0.113324191825 -494.013790076059 -0.008989336935 -494.018264966645 -0.004474890587 -494.018556368597 -0.000291401952 -494.018589673845 -0.000033305249 -494.018593845267 -0.000004171421 -494.018570659979 0.000023185288 -494.018570498638 0.000000161341 -494.018570809013 -0.000000310375 -494.018570855913 -0.000000046900 -494.018570877231 -0.000000021317 -494.018570878426 -0.000000001196 -494.018570878449 -0.000000000023 -494.018570878471 -0.000000000022 -494.018570878468 0.000000000003 -494.018570878 18 4.917262259145e+02 -2.250147333104e+03 7.161629642914e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27407187. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27404369. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.95D-15 1.59D-09 XBig12= 1.25D+02 6.19D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.95D-15 1.59D-09 XBig12= 4.87D+01 2.11D+00. 60 vectors produced by pass 2 Test12= 4.95D-15 1.59D-09 XBig12= 1.57D-01 5.80D-02. 60 vectors produced by pass 3 Test12= 4.95D-15 1.59D-09 XBig12= 7.77D-05 1.04D-03. 35 vectors produced by pass 4 Test12= 4.95D-15 1.59D-09 XBig12= 1.27D-08 1.41D-05. 4 vectors produced by pass 5 Test12= 4.95D-15 1.59D-09 XBig12= 1.20D-12 1.44D-07. 1 vectors produced by pass 6 Test12= 4.95D-15 1.59D-09 XBig12= 3.59D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.895 -6.238 85.742 7.735 -0.041 61.401 162.050 -31.628 167.934 22.633 -4.602 96.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT513.600S 2017-07-30T06:22:32.000+02:00 -18.76629 -18.75502 -14.05781 -14.04487 -10.04923 -10.03121 -9.97291 -9.92965 -9.90442 -9.89454 -0.99449 -0.96898 -0.90637 -0.83863 -0.74698 -0.67053 -0.63286 -0.60526 -0.58265 -0.53352 -0.48020 -0.46937 -0.45416 -0.42812 -0.41159 -0.39071 -0.38277 -0.37477 -0.35995 -0.35190 -0.34832 -0.32251 -0.31236 -0.30793 -0.25647 -0.24665 -0.23526 -0.22354 -0.06488 -0.00022 0.03493 0.06749 0.08379 0.08851 0.09363 0.10853 0.11274 0.13081 0.14058 0.14318 0.15400 0.15792 0.17335 0.18787 0.19322 0.20696 0.22005 0.22970 0.24111 0.25127 0.26323 0.27287 0.29652 0.30881 0.32109 0.33155 0.34129 0.35093 0.38214 0.38591 0.39778 0.41038 0.44079 0.45277 0.46958 0.47847 0.49278 0.52744 0.54375 0.57059 0.60527 0.64577 0.66023 0.71033 0.76851 0.77878 0.79015 0.79527 0.81012 0.83647 0.84560 0.87141 0.89805 0.93587 0.97910 0.98974 1.01699 1.03307 1.05327 1.09487 1.11301 1.13453 1.17391 1.21861 1.23967 1.33905 1.36590 1.45799 1.63135 1.68688 22.34063 22.40550 22.52054 22.59523 22.62439 22.64231 31.42397 31.48070 41.52408 41.53698 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 O O N N C C C C C C H H H H H H H H H H -0.211189 -0.232043 -0.406031 -0.400439 -0.149415 -0.034228 0.150868 -0.714181 -0.704698 0.188436 0.265770 0.237071 0.331524 0.203840 0.232471 0.218367 0.216714 0.218343 0.238172 0.350649 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 -0.211189 -0.232043 -0.074507 -0.049790 0.116354 0.202843 0.150868 -0.059503 -0.031469 0.188436 0.00000 -1.16347659e+00 -4.86659597e-01 -3.29586322e-01 9.58953671e+01 -6.23839027e+00 8.57419845e+01 7.73494226e+00 -4.12770516e-02 6.14010255e+01 -15.7631 -13.7157 -12.0304 -0.0007 0.0002 0.0009 64.5517 83.4212 150.7246 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 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 64.4839 83.3935 150.7235 162.3324 206.4348 236.3290 266.8608 292.3296 371.6301 397.7752 473.1600 506.3572 569.6630 607.2945 616.5273 663.6559 719.6266 724.2693 812.4853 881.9233 918.8712 954.5159 960.3648 979.1690 1025.1331 1112.1673 1131.7773 1176.2105 1185.3482 1236.1139 1266.9051 1306.5642 1308.2531 1328.9474 1350.4655 1367.3553 1382.7716 1400.6663 1466.4671 1473.3535 1487.3544 1488.1386 1681.4792 1723.6338 2971.1104 2974.5236 2983.3570 2998.5116 3062.3343 3077.6385 3081.0338 3083.3750 3591.6381 3615.3497 2.7993 4.7165 4.5035 6.7359 1.0559 1.2061 2.6718 3.7253 3.2707 3.4624 1.2238 3.1661 2.9900 10.5380 2.7168 1.5880 5.9653 5.0968 3.5827 3.0837 1.1819 2.8760 1.6534 2.2736 1.7822 2.1174 1.7695 2.5771 2.0752 1.9605 1.5027 1.7409 1.6704 2.3487 1.6722 1.7001 1.2307 1.2176 1.0467 1.0509 1.0528 1.0464 8.4078 9.5194 1.0383 1.0804 1.0368 1.0845 1.0993 1.0993 1.0996 1.0989 1.0803 1.0799 0.0069 0.0193 0.0603 0.1046 0.0265 0.0397 0.1121 0.1876 0.2661 0.3228 0.1614 0.4783 0.5717 2.2899 0.6084 0.4121 1.8201 1.5752 1.3934 1.4131 0.5880 1.5439 0.8985 1.2844 1.1035 1.5431 1.3354 2.1006 1.7179 1.7649 1.4211 1.7510 1.6844 2.4439 1.7968 1.8728 1.3864 1.4075 1.3262 1.3441 1.3722 1.3654 14.0061 16.6628 5.4003 5.6322 5.4367 5.7451 6.0737 6.1349 6.1500 6.1555 8.2107 8.3166 0.4485 0.0804 3.1526 1.3348 0.1657 1.2280 1.8000 3.4641 11.2898 11.4306 94.7776 9.6424 23.5470 11.9525 31.9044 99.2439 39.2713 46.8363 3.0327 8.5333 2.6374 12.8598 2.5592 6.3529 28.5706 5.5246 16.6934 75.3447 14.6212 58.6092 15.1140 84.0418 9.5538 62.9178 37.0163 16.9911 17.6822 11.3687 2.4309 6.0566 17.8096 15.3423 559.4907 357.8288 27.4758 25.2555 13.1017 9.2347 36.0625 10.3206 36.7935 50.8209 69.7374 39.9328 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.13 0.00 -0.04 -0.10 -0.02 0.01 -0.02 0.00 -0.03 0.02 0.00 0.02 -0.01 -0.03 0.00 -0.06 0.00 0.00 0.05 0.11 -0.17 0.05 -0.08 0.24 -0.03 -0.01 -0.02 -0.04 0.04 0.06 -0.01 -0.12 -0.07 -0.22 -0.02 0.02 -0.08 0.19 -0.10 0.27 0.07 -0.18 -0.04 0.19 -0.38 0.02 0.06 0.36 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