Gaussian 09 GINC-KIMIK2079 CBGUSER 000259734 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.08989999999994 0 1 AuxInfo=1/0/N:13,12,6,7,9,8,11,10,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:24OO1OO1NCCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s8;s1s2s8;s3s4s9;s1;s3;s6;s6;s7;s7;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30768.inp" -scrdir="/scratch/" chk=000259734.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259734 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 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 R24 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 12 12 12 13 13 13 10 12 10 11 13 11 6 7 8 7 14 15 16 17 9 10 11 18 19 20 21 22 23 24 1.3671 1.4564 1.2069 1.38 1.4528 1.2127 1.4904 1.4945 1.4086 1.5152 1.0963 1.0983 1.0949 1.0956 1.3474 1.5174 1.4673 1.0991 1.096 1.0946 1.0944 1.0943 1.0951 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 6 7 5 5 7 7 14 5 5 6 6 16 5 5 9 8 8 11 1 1 2 3 3 4 1 1 1 19 19 20 3 3 3 22 22 23 1 3 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 8 8 14 15 14 15 15 16 17 16 17 17 9 10 10 11 18 18 2 8 8 4 9 9 19 20 21 20 21 21 22 23 24 23 24 24 116.5289 116.4404 124.4441 122.866 114.8825 120.5366 120.8108 121.3596 110.8046 120.382 115.0373 120.9291 120.7033 111.2795 127.7306 112.6312 119.179 125.2698 120.4223 114.2866 123.5812 109.3834 127.0254 121.1826 108.292 130.4743 102.1891 109.3538 109.8514 111.9531 112.1513 110.9739 109.1713 102.4869 110.0299 111.9715 110.749 112.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 13 13 11 11 11 8 8 8 8 6 6 7 7 14 14 15 15 5 5 10 10 5 5 9 9 8 8 18 18 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 12 12 12 11 11 13 13 13 6 6 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 2 8 19 20 21 4 9 22 23 24 14 15 16 17 9 10 9 10 16 17 16 17 11 18 11 18 1 2 1 2 3 4 3 4 1.2603 -179.8182 -177.107 64.1258 -57.8907 -1.7682 -179.4294 -67.6028 173.535 54.1309 135.6472 -1.0867 4.1264 -133.4493 -54.5606 133.3705 -129.6933 58.2378 -148.0973 -0.1172 -0.1299 147.8502 14.7293 -163.4918 -173.6583 8.1206 121.434 -59.6915 -51.3858 127.4887 -154.0071 28.6233 24.3099 -153.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 144 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= 5050 NPrTT= 25957 LenC2= 4644 LenP2D= 15750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.34D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00250 0.00798 0.00946 0.01898 0.01929 0.01983 0.02061 0.02165 0.02198 0.02288 0.02827 0.03318 0.03804 0.05001 0.05819 0.07070 0.10093 0.10153 0.10424 0.10648 0.10986 0.11256 0.12202 0.15745 0.15960 0.16002 0.16009 0.16014 0.16030 0.16061 0.16670 0.18197 0.22990 0.23170 0.24871 0.25015 0.25212 0.25870 0.27158 0.28034 0.29796 0.30118 0.30865 0.32767 0.33842 0.34048 0.34105 0.34133 0.34155 0.34172 0.34222 0.34264 0.34282 0.34303 0.34310 0.36165 0.37573 0.38664 0.40902 0.44066 0.49619 0.52001 0.60362 0.85431 1.00506 RFO step: Lambda=-4.86297026D-08. 1 2 3 0.00228068 0.00000403 0.00000000 0.00000370 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.63072 2.80181 2.37134 2.67480 2.79118 2.38856 2.78540 2.79185 2.60330 2.90814 2.06512 2.06996 2.07063 2.06798 2.62477 2.85805 2.75640 2.05976 2.07587 2.08398 2.08428 2.08586 2.07767 2.08595 2.01300 2.00777 2.31802 2.30269 2.01959 2.04545 2.10204 2.06364 2.00452 2.05627 2.01762 2.06993 2.08947 2.00542 2.20667 1.98443 2.08956 2.19073 2.05473 2.03680 2.14322 1.96195 2.17800 2.12231 1.90870 2.25207 1.82558 1.92222 1.92437 1.94224 1.94251 1.90599 1.92886 1.82983 1.93098 1.93804 1.89779 1.93816 0.00289 3.13866 -3.13132 1.06326 -1.04131 -0.01234 3.11513 -1.05795 3.13574 1.04500 2.18688 -0.26567 0.28525 -2.18133 -0.86866 2.35004 -2.43569 0.78302 -2.61476 -0.00199 0.00889 2.62166 0.01986 -3.07370 3.08014 -0.01342 3.03405 -0.11351 -0.03611 3.09952 3.12934 -0.02774 -0.05984 3.06626 -0.00002 0.00000 0.00005 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00022 0.00009 0.00004 -0.00003 -0.00003 -0.00004 -0.00013 -0.00002 -0.00015 0.00007 0.00000 -0.00001 -0.00007 0.00002 0.00007 0.00006 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00006 -0.00002 0.00074 0.00055 0.00009 0.00009 -0.00018 -0.00004 0.00005 0.00004 -0.00010 0.00015 -0.00026 0.00013 -0.00001 0.00010 -0.00004 -0.00016 0.00011 0.00006 0.00005 -0.00003 -0.00002 0.00009 -0.00002 -0.00007 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00005 0.00012 0.00001 -0.00004 0.00005 0.00002 -0.00015 -0.00046 -0.00051 0.00028 0.00030 0.00028 0.00002 -0.00025 0.00350 0.00337 0.00357 -0.00053 -0.00089 0.00090 0.00076 0.00080 -0.00002 -0.00048 -0.00129 0.00017 0.00023 -0.00018 -0.00011 -0.00015 -0.00035 0.00072 0.00051 -0.00208 -0.00213 -0.00283 -0.00288 -0.00075 -0.00104 -0.00054 -0.00083 0.00003 -0.00005 0.00002 0.00005 -0.00001 0.00001 -0.00019 -0.00015 -0.00010 0.00005 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00007 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00014 0.00043 -0.00005 -0.00005 0.00021 0.00003 -0.00010 0.00004 0.00003 0.00005 0.00005 -0.00008 0.00004 -0.00012 0.00006 0.00007 -0.00005 -0.00003 -0.00010 0.00010 -0.00001 -0.00009 0.00005 0.00004 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00005 -0.00003 0.00003 -0.00002 -0.00008 -0.00005 -0.00007 0.00010 0.00011 0.00012 0.00006 -0.00011 0.00185 0.00176 0.00184 -0.00092 -0.00060 0.00024 0.00028 0.00063 0.00093 -0.00005 0.00026 -0.00017 -0.00016 0.00009 0.00010 -0.00002 0.00022 -0.00036 -0.00011 -0.00052 -0.00055 -0.00023 -0.00026 0.00002 -0.00016 -0.00022 -0.00041 -0.00019 0.00005 0.00006 0.00002 -0.00004 -0.00002 -0.00031 -0.00016 -0.00025 0.00012 0.00001 0.00001 -0.00005 0.00003 0.00004 0.00013 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00004 0.00002 0.00001 0.00088 0.00098 0.00004 0.00005 0.00003 -0.00001 -0.00005 0.00009 -0.00008 0.00020 -0.00021 0.00005 0.00003 -0.00002 0.00002 -0.00009 0.00006 0.00002 -0.00005 0.00008 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00007 -0.00001 0.00000 0.00002 0.00005 0.00016 0.00005 -0.00007 0.00009 0.00000 -0.00023 -0.00051 -0.00059 0.00038 0.00041 0.00040 0.00008 -0.00036 0.00534 0.00512 0.00540 -0.00145 -0.00149 0.00114 0.00104 0.00142 0.00091 -0.00053 -0.00103 -0.00001 0.00007 -0.00008 -0.00001 -0.00017 -0.00013 0.00036 0.00040 -0.00260 -0.00267 -0.00307 -0.00314 -0.00072 -0.00120 -0.00076 -0.00124 2.63053 2.80186 2.37140 2.67481 2.79115 2.38853 2.78508 2.79169 2.60305 2.90826 2.06513 2.06998 2.07059 2.06801 2.62481 2.85818 2.75643 2.05973 2.07587 2.08398 2.08429 2.08584 2.07768 2.08599 2.01302 2.00778 2.31891 2.30366 2.01963 2.04549 2.10207 2.06364 2.00447 2.05635 2.01755 2.07013 2.08925 2.00547 2.20670 1.98442 2.08958 2.19064 2.05479 2.03682 2.14317 1.96202 2.17798 2.12231 1.90873 2.25204 1.82559 1.92216 1.92436 1.94224 1.94253 1.90603 1.92902 1.82989 1.93091 1.93813 1.89779 1.93793 0.00237 3.13807 -3.13094 1.06367 -1.04091 -0.01226 3.11477 -1.05261 3.14086 1.05040 2.18543 -0.26716 0.28639 -2.18029 -0.86724 2.35096 -2.43621 0.78199 -2.61477 -0.00192 0.00881 2.62166 0.01969 -3.07383 3.08050 -0.01302 3.03145 -0.11618 -0.03918 3.09637 3.12861 -0.02895 -0.06060 3.06502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000013 0.008240 0.002281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.848958e-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 R24 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 12 12 12 13 13 13 10 12 10 11 13 11 6 7 8 7 14 15 16 17 9 10 11 18 19 20 21 22 23 24 1.3921 1.4827 1.2549 1.4154 1.477 1.264 1.474 1.4774 1.3776 1.5389 1.0928 1.0954 1.0957 1.0943 1.389 1.5124 1.4586 1.09 1.0985 1.1028 1.103 1.1038 1.0995 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 6 7 5 5 7 7 14 5 5 6 6 16 5 5 9 8 8 11 1 1 2 3 3 4 1 1 1 19 19 20 3 3 3 22 22 23 1 3 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 8 8 14 15 14 15 15 16 17 16 17 17 9 10 10 11 18 18 2 8 8 4 9 9 19 20 21 20 21 21 22 23 24 23 24 24 115.3366 115.0369 132.813 131.9342 115.7138 117.1954 120.4381 118.2381 114.8504 117.8154 115.6012 118.5985 119.7176 114.9023 126.4327 113.6997 119.7231 125.5194 117.7275 116.6998 122.7974 112.4112 124.7904 121.5994 109.3603 129.0343 104.5978 110.1353 110.2585 111.282 111.2975 109.2049 110.5156 104.8418 110.6372 111.0418 108.7354 111.0482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 13 13 11 11 11 8 8 8 8 6 6 7 7 14 14 15 15 5 5 10 10 5 5 9 9 8 8 18 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 10 10 12 12 12 11 11 13 13 13 6 6 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 2 8 19 20 21 4 9 22 23 24 14 15 16 17 9 10 9 10 16 17 16 17 11 18 11 18 1 2 1 2 3 4 3 0.1654 179.8317 -179.4115 60.9206 -59.6626 -0.707 178.4836 -60.6161 179.6645 59.8743 125.299 -15.2216 16.3435 -124.9811 -49.7706 134.6476 -139.5545 44.8637 -149.8148 -0.1141 0.5095 150.2103 1.1381 -176.1099 176.4791 -0.7689 173.8381 -6.5034 -2.0692 177.5892 179.2979 -1.5896 -3.4287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.08989999999994 AuxInfo=1/0/N:13,12,6,7,9,8,11,10,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:24OO1OO1NCCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s8;s1s2s8;s3s4s9;s1;s3;s6;s6;s7;s7;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269572 0.000000 4.793162 5.782451 0.000000 5.190463 5.317931 2.260109 0.000000 3.379080 3.019449 4.283224 3.188084 0.000000 4.789641 4.091288 4.593887 2.804006 1.490445 0.000000 4.296571 3.089949 5.559891 4.071645 1.494543 1.515210 0.000000 2.355528 2.442265 3.562708 3.078302 1.408573 2.565220 2.550018 0.000000 2.839043 3.479726 2.308401 2.435934 2.474376 3.254226 3.699647 1.347428 0.000000 1.367132 1.206905 4.743278 4.546354 2.435458 3.725115 3.089680 1.517392 2.472178 0.000000 4.270090 4.800974 1.380031 1.212681 3.072151 3.264792 4.240354 2.500396 1.467346 3.867376 0.000000 1.456380 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4.127260 4.726362 2.725919 6.150427 1.102792 8.182161 7.191159 6.827837 5.440709 5.855668 4.335423 1.817212 0.000000 2.132426 2.696096 6.719630 7.045928 5.063926 6.256332 5.397800 4.121941 4.709287 2.718756 6.157101 1.102955 8.190541 7.200541 6.409599 4.939146 5.897014 4.301456 1.817513 1.798021 0.000000 6.591262 7.597218 2.131362 2.704207 5.520002 5.569281 6.806980 5.184729 4.057614 6.498972 2.734624 8.017685 1.103787 5.441689 5.417514 7.423856 7.473810 4.391358 8.132854 8.448146 8.659026 0.000000 6.659078 8.069782 2.054839 3.785497 6.379583 6.517924 7.661346 5.731689 4.399207 6.869046 3.325449 7.997146 1.099454 6.640611 6.147730 8.067671 8.479728 4.364318 7.909376 8.606661 8.597146 1.816206 0.000000 6.675130 7.623007 2.132919 2.686776 5.519895 5.289179 6.612667 5.193248 4.072474 6.540152 2.731053 8.114531 1.103836 5.336640 4.793037 7.033024 7.448563 4.439904 8.251328 8.724323 8.562237 1.794296 1.816316 0.000000 1.0852171 0.4995044 0.3475947 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= 150 151 151 151 151 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 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= 5050 NPrTT= 25957 LenC2= 4625 LenP2D= 15637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.98D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -665.934030565894 -666.004009756761 -0.069979190867 -666.069648181565 -0.065638424804 -665.670306751590 0.399341429974 -666.159939035541 -0.489632283950 -666.189884970816 -0.029945935275 -666.191927034898 -0.002042064082 -666.192066545776 -0.000139510878 -666.192078381095 -0.000011835319 -666.192081416526 -0.000003035432 -666.192190891156 -0.000109474630 -666.192190950586 -0.000000059430 -666.192191003839 -0.000000053253 -666.192191066888 -0.000000063049 -666.192191075869 -0.000000008982 -666.192191076025 -0.000000000155 -666.192191076086 -0.000000000061 -666.192191076089 -0.000000000003 -666.192191076 18 6.639718929239e+02 -3.163939368554e+03 1.031896040227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55061291e-01 3.07997813e-01 -2.40751542e-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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.011472177 0.005661576 -0.012696484 0.047204349 -0.022690427 0.047725833 0.006192234 0.019141514 -0.009300550 -0.031169421 -0.056654331 0.029738205 -0.002707567 0.012884423 0.012887810 -0.010723441 -0.012092626 0.003398734 0.011478243 -0.011633503 0.000617420 0.025904337 -0.021558454 -0.004242639 -0.017667417 0.020084577 0.000446133 -0.051651766 0.010864882 -0.035777981 0.030386578 0.043365591 -0.021541184 0.000082910 0.006331925 -0.005629476 -0.001717638 0.006006210 -0.002290061 0.003914814 -0.001116956 -0.001460530 0.007392467 0.003596990 -0.002513769 -0.004392566 0.005431374 0.000358085 -0.002575539 -0.001199215 -0.002588932 0.002143914 -0.005441101 0.000042935 0.006130877 0.003084274 -0.000751287 0.006280023 -0.001393448 -0.000368826 0.004602120 0.002996199 0.003625083 -0.005527945 -0.004329509 -0.002192474 -0.006958955 0.000353499 -0.001094319 -0.005148434 -0.001693462 0.003608272 0.056654331 0.017308895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.214020211161 -666.214035117299 -0.000014906137 -666.214035123380 -0.000000006081 -666.214035194029 -0.000000070650 -666.214035202257 -0.000000008228 -666.214035212212 -0.000000009954 -666.214035212371 -0.000000000159 -666.214035212377 -0.000000000006 -666.214035212397 -0.000000000020 -666.214035212 9 6.632492320165e+02 -3.144959334619e+03 1.022961750366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819303 -18.791790 -18.772892 -18.743329 -14.038512 -10.043306 -10.014713 -9.977837 -9.959477 -9.947213 -9.945404 -9.939862 -9.908309 -1.022081 -0.988279 -0.944013 -0.918515 -0.909747 -0.759685 -0.677643 -0.671774 -0.624319 -0.582836 -0.566929 -0.514865 -0.499525 -0.481346 -0.456212 -0.445053 -0.433004 -0.420154 -0.411071 -0.409447 -0.388734 -0.379968 -0.372274 -0.358424 -0.349671 -0.342192 -0.330121 -0.315589 -0.310523 -0.294502 -0.289739 -0.269183 -0.242577 -0.241505 -0.212989 -0.193321 -0.105351 -0.018801 0.028312 0.046816 0.054949 0.057121 0.075119 0.086325 0.100424 0.103362 0.109811 0.140785 0.151054 0.162641 0.165312 0.171731 0.180863 0.181160 0.195498 0.209599 0.211059 0.220228 0.222598 0.232709 0.236178 0.245724 0.252709 0.256368 0.266274 0.273617 0.283207 0.288663 0.298231 0.311023 0.318026 0.325078 0.337599 0.367196 0.374837 0.384459 0.401427 0.410484 0.429122 0.444629 0.451600 0.460990 0.482332 0.490856 0.508046 0.513216 0.572422 0.578424 0.638123 0.689117 0.700744 0.709778 0.722084 0.736975 0.770152 0.785677 0.808293 0.813667 0.823830 0.833655 0.849154 0.868837 0.886031 0.908162 0.922475 0.958197 0.984992 0.991665 1.035560 1.049758 1.056557 1.062726 1.085613 1.102284 1.124054 1.152715 1.166826 1.186161 1.216684 1.245361 1.380652 1.440339 1.663480 1.687200 1.726961 1.749735 22.275191 22.472379 22.480613 22.496834 22.514999 22.569931 22.579894 22.712805 31.507354 41.495629 41.520303 41.545242 41.569098 29.115861 29.116270 29.116828 29.117206 22.045693 15.956690 15.957581 15.956197 15.958462 15.957465 15.957314 15.958572 15.953395 2.482233 2.474619 2.746887 2.025337 2.706520 1.684291 1.697045 1.688201 1.690131 1.536175 1.601977 1.819481 1.582389 1.534100 1.034831 1.668170 1.303780 1.901424 1.874039 1.280195 1.681584 1.660773 1.321060 1.725386 1.195817 1.297814 1.725088 1.489183 2.063787 2.162540 1.585574 2.303117 2.341921 2.426487 2.459546 1.685578 2.057810 2.309587 2.060245 1.962802 1.844258 1.995295 1.627660 1.202817 1.411645 1.212478 1.264953 1.663093 1.975316 1.700309 1.115984 1.745665 1.670344 1.276907 1.770491 1.417838 1.604373 1.326091 1.588216 1.644160 1.234969 1.074000 1.509051 1.473969 1.932711 1.517259 1.644593 1.814774 1.353159 1.394819 2.075259 1.597816 2.207955 2.502417 1.718205 2.235379 2.122560 1.746116 1.989894 1.704364 2.912423 1.816043 2.183366 2.988401 1.953742 1.992499 2.386490 2.912999 2.178947 2.549276 2.572539 2.424273 2.632236 2.553873 2.560481 2.775038 2.688412 2.656643 2.623933 2.886778 2.809873 2.676323 2.787997 2.867253 2.677999 2.770259 2.856634 2.955056 2.511381 2.540202 2.693185 2.612774 2.641515 2.593036 2.833825 2.826009 2.787566 2.603282 2.890410 3.156969 3.048636 4.010501 5.068852 5.097377 5.389748 5.411272 57.412946 57.408515 57.404900 57.390680 57.390463 57.378570 57.388008 57.391992 80.071573 105.849017 105.848586 105.840778 105.840829 6.632492320165D+02 PT1600S 2018-02-20T18:02:38.000+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 O O N C C C C C C C C H H H H H H H H H H H -0.242658 -0.200196 -0.264444 -0.243297 -0.161132 -0.406743 -0.422057 0.277069 -0.406671 0.140607 0.222480 -0.501643 -0.505010 0.237756 0.282846 0.261954 0.235109 0.267289 0.238123 0.241877 0.242550 0.235835 0.231547 0.238810 0.00000 -10.04331 -10.01471 -9.97784 -9.95948 -9.94721 -9.94540 -9.93986 -9.90831 -1.02208 -0.98828 -0.94401 -0.91851 -0.90975 -0.75968 -0.67764 -0.67177 -0.62432 -0.58284 -0.56693 -0.51486 -0.49952 -0.48135 -0.45621 -0.44505 -0.43300 -0.42015 -0.41107 -0.40945 -0.38873 -0.37997 -0.37227 -0.35842 -0.34967 -0.34219 -0.33012 -0.31559 -0.31052 -0.29450 -0.28974 -0.26918 -0.24258 -0.24151 -0.21299 -0.19332 -0.10535 -0.01880 0.02831 0.04682 0.05495 0.05712 0.07512 0.08632 0.10042 0.10336 0.10981 0.14078 0.15105 0.16264 0.16531 0.17173 0.18086 0.18116 0.19550 0.20960 0.21106 0.22023 0.22260 0.23271 0.23618 0.24572 0.25271 0.25637 0.26627 0.27362 0.28321 0.28866 0.29823 0.31102 0.31803 0.32508 0.33760 0.36720 0.37484 0.38446 0.40143 0.41048 0.42912 0.44463 0.45160 0.46099 0.48233 0.49086 0.50805 0.51322 0.57242 0.57842 0.63812 0.68912 0.70074 0.70978 0.72208 0.73697 0.77015 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13240 0.85928 0.95206 0.89140 1.10514 1.06627 1.24530 0.31351 0.24911 0.45487 1.13254 0.85914 0.97584 0.86376 1.14461 1.20281 1.02611 0.28390 0.37158 0.38147 1.13243 0.85926 0.95260 0.89906 0.99502 1.15191 1.25924 0.19579 0.36283 0.47657 1.13251 0.85919 0.97227 0.86320 1.25664 1.08379 1.03931 0.40734 0.26556 0.39371 1.15929 0.83090 0.83424 0.75300 0.99852 0.97353 1.07510 0.17387 0.04313 0.28185 1.17434 0.81426 0.75643 0.60128 0.87116 0.89310 0.86490 0.06642 0.18828 0.15458 1.17432 0.81429 0.75379 0.60337 0.88024 0.88548 0.86731 0.08298 0.17251 0.16497 1.17442 0.81400 0.76855 0.38037 0.91429 0.83844 0.81092 -0.03294 -0.08755 0.20358 1.17426 0.81410 0.74371 0.55118 0.87563 0.94906 0.82436 0.01490 0.18170 0.26776 1.17462 0.81393 0.80698 0.23727 0.91644 0.79167 0.73965 0.07847 0.07182 0.16793 1.17462 0.81397 0.80175 0.24036 0.89994 0.80198 0.74789 0.05732 0.04547 0.17531 1.17437 0.81431 0.75260 0.67347 0.71803 0.93208 0.97776 0.07089 0.18453 0.19952 1.17436 0.81433 0.75093 0.66700 0.68019 0.97636 0.97372 0.06298 0.19974 0.20569 0.51277 0.22719 0.51235 0.23869 0.51189 0.23971 0.51343 0.24072 0.50515 0.21007 0.51257 0.24951 0.50933 0.24462 0.50946 0.24741 0.50999 0.25196 0.51351 0.25706 0.51015 0.25468 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 O O N C C C C C C C C H H H H H H H H H H H -0.269348 -0.241740 -0.284705 -0.273521 -0.123450 -0.384758 -0.399270 0.215928 -0.396661 0.201234 0.241396 -0.497569 -0.505317 0.260031 0.248956 0.248403 0.245858 0.284778 0.237922 0.246052 0.243125 0.238052 0.229435 0.235169 0.00000 3.50510196e-01 4.49675307e-01 4.37005121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8909 1.1430 1.1108 1.8259 -67.1822 -69.9317 -72.9195 3.2807 -0.5718 -4.3608 2.8289 0.0794 -2.9083 3.2807 -0.5718 -4.3608 -48.7470 28.0518 -12.4719 14.8881 70.1098 -19.8021 -2.5079 10.8946 -1.1727 -4.0712 -2276.5465 -1018.4145 -243.9230 55.1038 -35.4493 38.4397 167.1670 -29.9369 188.2843 -550.5692 -435.2803 -232.3469 39.5388 -13.5233 11.1460 0 -666.2140352 5.559E-9 2.387E-5 2.1032162,0.0590547,-2.1622709,2.4391114,-0.4251251,-3.2421395 C01 [X(C8H11N1O4)] 0.3505102 0.4496753 0.4370051 @ 0.000017970 -0.000026596 -0.000009298 0.000050656 -0.000005070 0.000013532 -0.000017243 0.000007391 0.000003499 0.000003632 0.000000249 -0.000039321 0.000066698 0.000012504 0.000049626 0.000017047 0.000025089 -0.000053404 -0.000024618 0.000023818 0.000018727 -0.000101159 -0.000022325 -0.000019166 0.000027136 -0.000024330 0.000016835 -0.000038649 0.000036657 -0.000022203 0.000018388 -0.000004446 0.000063031 -0.000005161 0.000000319 0.000007235 0.000021354 -0.000006151 -0.000022634 -0.000011580 0.000002278 0.000017946 -0.000001326 -0.000005093 0.000003976 0.000004463 -0.000008127 -0.000005053 -0.000001802 -0.000002479 0.000002722 -0.000008143 -0.000004823 -0.000016665 0.000004400 0.000002230 -0.000004412 -0.000002054 -0.000000654 -0.000002001 -0.000000302 0.000002088 -0.000002710 -0.000004774 -0.000007185 0.000003781 -0.000010707 -0.000002811 -0.000006766 -0.000004227 0.000007467 0.000002721 174.08989999999994 AuxInfo=1/0/N:13,12,6,7,9,8,11,10,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:24OO1OO1NCCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s8;s1s2s8;s3s4s9;s1;s3;s6;s6;s7;s7;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000259734 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:13,12,6,7,9,8,11,10,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:24OO1OO1NCCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s8;s1s2s8;s3s4s9;s1;s3;s6;s6;s7;s7;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31520.inp" -scrdir="/scratch/" chk=000259734-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 000259734 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 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| 0.000136 0.000037 0.038985 0.010746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.673027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.5343596942 152 356 152 49 49 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 0 174.08989999999994 AuxInfo=1/0/N:13,12,6,7,9,8,11,10,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:24OO1OO1NCCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s8;s1s2s8;s3s4s9;s1;s3;s6;s6;s7;s7;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324899 0.000000 4.739721 6.018790 0.000000 5.137065 5.465533 2.340077 0.000000 3.635845 2.794685 4.425347 3.011849 0.000000 4.941516 4.025632 4.771297 2.867605 1.473969 0.000000 4.489776 2.937565 5.746744 4.159139 1.477383 1.538922 0.000000 2.414706 2.455162 3.682348 3.065362 1.377608 2.613493 2.607814 0.000000 2.733387 3.675626 2.345190 2.459150 2.469768 3.335282 3.807991 1.388967 0.000000 1.392117 1.254858 4.829345 4.564592 2.420766 3.757012 3.131418 1.512415 2.509923 0.000000 4.181687 4.976220 1.415442 1.263969 3.055630 3.388293 4.374019 2.531978 1.458623 3.894231 0.000000 1.482655 2.721304 6.149306 6.612385 4.847035 6.168053 5.448486 3.778164 4.215659 2.429565 5.661831 0.000000 6.207414 7.363330 1.477031 2.715494 5.445490 5.495964 6.700778 4.949781 3.706416 6.215245 2.440212 7.623050 0.000000 5.771442 4.856090 5.068207 2.863884 2.182793 1.092817 2.294889 3.385277 3.957132 4.599126 3.706897 7.025441 5.563173 0.000000 5.139147 4.507085 4.507075 2.788071 2.201868 1.095377 2.272282 2.922886 3.353314 4.105794 3.257638 6.400956 5.165755 1.843967 0.000000 4.399245 2.767008 6.132471 4.799774 2.212250 2.276669 1.095732 2.923596 4.120498 3.113341 4.848658 5.201076 7.170302 3.198323 2.581695 0.000000 5.104887 3.259607 6.579685 4.872814 2.185732 2.288129 1.094330 3.380205 4.633487 3.714652 5.183029 5.924480 7.492857 2.635053 3.191353 1.846076 0.000000 2.304375 3.922312 2.445451 3.369059 3.414702 4.379058 4.690924 2.127454 1.089979 2.668875 2.178152 3.706050 3.920280 5.042100 4.337743 4.863114 5.505499 0.000000 2.055712 3.786397 6.224481 7.054950 5.669706 6.975444 6.400512 4.469808 4.603056 3.306852 5.982757 1.098506 7.683704 7.821724 7.126491 6.164980 6.934142 3.862027 0.000000 2.130756 2.713535 6.734176 7.008133 5.024481 6.425353 5.575290 4.127260 4.726363 2.725919 6.150426 1.102792 8.182160 7.191159 6.827836 5.440709 5.855667 4.335423 1.817212 0.000000 2.132426 2.696096 6.719630 7.045928 5.063927 6.256332 5.397800 4.121941 4.709287 2.718757 6.157101 1.102955 8.190541 7.200541 6.409599 4.939146 5.897013 4.301456 1.817513 1.798020 0.000000 6.591262 7.597218 2.131362 2.704207 5.520001 5.569281 6.806979 5.184728 4.057613 6.498971 2.734624 8.017685 1.103787 5.441689 5.417514 7.423856 7.473810 4.391358 8.132854 8.448146 8.659026 0.000000 6.659077 8.069781 2.054838 3.785496 6.379582 6.517923 7.661345 5.731688 4.399206 6.869045 3.325449 7.997146 1.099454 6.640610 6.147729 8.067670 8.479727 4.364317 7.909376 8.606661 8.597146 1.816205 0.000000 6.675130 7.623007 2.132918 2.686776 5.519895 5.289179 6.612667 5.193247 4.072474 6.540152 2.731053 8.114532 1.103836 5.336640 4.793037 7.033024 7.448563 4.439904 8.251329 8.724323 8.562238 1.794296 1.816315 0.000000 C8H11NO4 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 0 174.08989999999994 AuxInfo=1/0/N:13,12,6,7,9,8,11,10,5,4,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:24OO1OO1NCCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s8;s1s2s8;s3s4s9;s1;s3;s6;s6;s7;s7;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0852173 0.4995044 0.3475948 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= 5050 NPrTT= 25957 LenC2= 4625 LenP2D= 15637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.98D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -665.945115401777 -666.007680254627 -0.062564852851 -666.069331275980 -0.061651021353 -665.592334413698 0.476996862282 -666.179310504996 -0.586976091298 -666.197251063837 -0.017940558841 -666.213439424835 -0.016188360999 -666.213926142928 -0.000486718093 -666.213946719293 -0.000020576365 -666.213956502551 -0.000009783258 -666.213958994541 -0.000002491989 -666.214037766179 -0.000078771639 -666.214037775018 -0.000000008839 -666.214037834383 -0.000000059365 -666.214037899679 -0.000000065296 -666.214037906522 -0.000000006843 -666.214037906604 -0.000000000082 -666.214037906651 -0.000000000047 -666.214037906655 -0.000000000005 -666.214037907 19 6.632492389119e+02 -3.144959459227e+03 1.022961822715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408910. 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= 11628 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= 6.73D-15 1.33D-09 XBig12= 4.29D+02 1.66D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 2.17D+02 2.70D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 7.36D-01 8.21D-02. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 2.75D-04 2.16D-03. 50 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 3.61D-08 2.07D-05. 6 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 4.64D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 5.87D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.252 -16.909 130.703 1.255 -3.754 62.629 290.919 -72.006 266.071 10.815 -21.077 99.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT794.500S 2018-02-20T18:06:29.000+01:00 -18.81930 -18.79179 -18.77289 -18.74333 -14.03851 -10.04331 -10.01471 -9.97784 -9.95947 -9.94721 -9.94541 -9.93986 -9.90831 -1.02208 -0.98828 -0.94401 -0.91851 -0.90975 -0.75969 -0.67764 -0.67177 -0.62432 -0.58284 -0.56693 -0.51486 -0.49953 -0.48135 -0.45621 -0.44505 -0.43300 -0.42015 -0.41107 -0.40945 -0.38873 -0.37997 -0.37227 -0.35842 -0.34967 -0.34219 -0.33012 -0.31559 -0.31052 -0.29450 -0.28974 -0.26918 -0.24258 -0.24150 -0.21299 -0.19332 -0.10535 -0.01880 0.02831 0.04682 0.05495 0.05712 0.07512 0.08632 0.10043 0.10336 0.10982 0.14078 0.15106 0.16264 0.16531 0.17173 0.18086 0.18116 0.19549 0.20959 0.21106 0.22022 0.22258 0.23270 0.23619 0.24570 0.25270 0.25636 0.26627 0.27361 0.28320 0.28865 0.29822 0.31101 0.31803 0.32508 0.33759 0.36720 0.37485 0.38446 0.40142 0.41048 0.42912 0.44463 0.45160 0.46101 0.48232 0.49085 0.50803 0.51323 0.57243 0.57843 0.63811 0.68912 0.70076 0.70978 0.72208 0.73698 0.77015 0.78568 0.80828 0.81367 0.82383 0.83366 0.84915 0.86884 0.88603 0.90816 0.92246 0.95819 0.98500 0.99166 1.03556 1.04976 1.05656 1.06273 1.08562 1.10228 1.12405 1.15271 1.16682 1.18616 1.21668 1.24536 1.38064 1.44033 1.66349 1.68721 1.72697 1.74974 22.27519 22.47238 22.48061 22.49684 22.51500 22.56993 22.57989 22.71280 31.50735 41.49564 41.52031 41.54525 41.56910 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 O O N C C C C C C C C H H H H H H H H H H H -0.269326 -0.241716 -0.284726 -0.273563 -0.123395 -0.384728 -0.399316 0.215801 -0.396631 0.201202 0.241513 -0.497591 -0.505349 0.260024 0.248962 0.248430 0.245860 0.284775 0.237931 0.246056 0.243134 0.238046 0.229443 0.235167 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.269326 -0.241716 -0.284726 -0.273563 -0.123395 0.124258 0.094973 0.215801 -0.111856 0.201202 0.241513 0.229529 0.197306 0.00000 -3.49929809e-01 -2.85037218e-01 5.58724293e-01 1.59251579e+02 -1.69088116e+01 1.30703399e+02 1.25482666e+00 -3.75378031e+00 6.26285961e+01 -9.6250 -0.0009 -0.0004 -0.0002 3.1017 4.8317 37.4997 56.4206 76.0382 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 37.4579 56.3972 76.0341 92.7114 95.9184 105.3311 119.7855 142.0821 151.6718 182.9461 222.3125 229.7518 283.2908 292.4771 356.7211 397.0391 405.4257 507.4928 652.6782 689.1171 696.9107 727.0984 738.3854 776.8847 824.7575 856.5765 888.1766 942.3372 951.7930 988.2924 1006.8906 1061.2432 1099.6999 1110.0210 1110.6327 1113.7730 1123.2649 1129.6380 1139.2723 1147.9543 1150.9536 1216.6194 1276.2473 1418.3497 1423.0224 1449.8714 1452.0954 1460.8187 1462.4428 1463.8200 1466.2593 1490.5398 1594.1912 1607.4591 1623.7784 2996.2805 3006.1945 3085.1239 3093.0186 3096.1437 3108.4885 3140.6965 3153.8659 3188.5646 3209.4967 3209.8227 5.4595 4.8501 2.2961 1.9823 1.2874 1.7271 2.3700 3.4505 3.6458 4.0531 4.6115 4.5743 6.2332 4.2436 5.9142 5.7422 6.2605 9.3603 5.9783 4.5818 4.4851 5.5943 6.7878 1.0350 6.8131 1.5263 7.7524 5.4842 4.5050 1.9943 1.8948 2.3846 1.2897 1.3373 1.2666 1.2615 1.7664 1.6720 2.1360 1.4943 1.6775 5.9633 1.9042 1.1968 1.1867 1.0506 1.0499 1.0871 1.0558 1.1082 1.3675 2.2352 10.3224 10.0204 9.4026 1.0299 1.0296 1.0507 1.1038 1.0597 1.1046 1.1039 1.1048 1.1183 1.1083 1.0983 0.0045 0.0091 0.0078 0.0100 0.0070 0.0113 0.0200 0.0410 0.0494 0.0799 0.1343 0.1423 0.2947 0.2139 0.4434 0.5333 0.6063 1.4204 1.5005 1.2820 1.2834 1.7425 2.1804 0.3680 2.7305 0.6598 3.6032 2.8693 2.4045 1.1477 1.1318 1.5823 0.9190 0.9708 0.9205 0.9220 1.3131 1.2571 1.6334 1.1602 1.3093 5.2005 1.8274 1.4186 1.4159 1.3012 1.3043 1.3668 1.3305 1.3990 1.7323 2.9259 15.4566 15.2552 14.6067 5.4478 5.4821 5.8923 6.2218 5.9852 6.2888 6.4157 6.4748 6.6986 6.7263 6.6668 1.2239 5.2247 3.1990 1.0286 0.5946 0.4102 2.4455 3.3606 2.2570 10.9955 0.3006 19.9505 8.9595 22.5209 16.1363 0.5440 2.1281 14.0792 3.5296 12.6831 0.3843 14.2644 25.2728 22.9277 3.8581 34.8137 13.6620 0.6214 12.1650 53.5440 55.9575 114.6938 3.8608 0.5199 0.1640 0.2177 171.1572 38.4711 211.7364 1.0758 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