Gaussian 09 GINC-KIMIK2062 CBGUSER 000136456 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.05379999999997 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31996.inp" -scrdir="/scratch/" chk=000136456.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 000136456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 7 13 8 14 9 10 9 15 16 10 17 18 8 9 11 10 12 1.4202 0.9725 1.4201 0.9726 1.2285 1.2286 1.3776 1.0146 1.0148 1.3776 1.0148 1.0146 1.5332 1.5223 1.0958 1.5223 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 9 15 10 10 17 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 13 14 15 16 16 17 18 18 8 9 11 9 11 11 7 10 12 10 12 12 5 7 7 6 8 8 107.5119 107.8751 120.8236 122.6259 116.5352 122.6371 120.8206 116.5262 109.4808 108.7483 107.7801 111.3349 111.1827 108.2136 109.4784 108.7494 107.4574 111.3313 111.7089 107.9923 123.6126 123.1612 113.2182 123.6104 123.1677 113.2138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 15 15 16 16 17 17 18 18 1 1 1 9 9 9 11 11 11 1 1 8 8 11 11 2 2 7 7 12 12 1 1 1 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 11 7 10 12 3 7 3 7 4 8 4 8 2 10 12 2 10 12 2 10 12 3 5 3 5 3 5 4 6 4 6 4 6 -173.5325 64.624 -52.4716 53.9486 -67.8897 175.45 0.836 179.8345 -177.6941 1.3043 -177.6331 1.3651 0.855 179.8532 -61.4399 58.8344 179.6579 58.8368 179.1111 -60.0654 179.5828 -60.1429 60.6806 3.0469 -175.9566 -117.6608 63.3356 119.8657 -59.1379 3.048 -175.9553 -117.6554 63.3413 119.3651 -59.6382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 88 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2799 LenP2D= 10181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.31D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00651 0.01013 0.01360 0.01686 0.01887 0.02004 0.03077 0.03415 0.03694 0.04094 0.04753 0.05152 0.05776 0.07328 0.08667 0.08750 0.14142 0.14668 0.15812 0.15986 0.16976 0.17706 0.19567 0.22164 0.22493 0.24163 0.25651 0.26419 0.27641 0.31453 0.32824 0.34041 0.34145 0.41335 0.43103 0.45191 0.45229 0.45535 0.46249 0.47847 0.48760 0.49829 0.52748 0.55457 0.70435 0.89702 0.90499 RFO step: Lambda=-5.85065172D-07. 1 2 3 0.00155545 0.00000191 0.00000000 0.00000133 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 2.76587 1.90838 2.76580 1.90793 2.41123 2.41080 2.57257 1.92756 1.94794 2.57265 1.94790 1.92761 2.93350 2.93555 2.09550 2.93570 2.09540 1.81506 1.81491 2.09057 2.05298 2.13396 2.05179 2.09121 2.13452 1.90357 1.87194 1.91720 2.02510 1.86575 1.87906 1.90378 1.87218 1.91687 2.02549 1.86506 1.87920 2.19397 2.05896 2.02939 2.19386 2.06002 2.02851 2.48794 0.28170 -1.75572 2.48819 0.28118 -1.75637 0.01702 3.11277 3.04694 -0.14051 3.04625 -0.13915 0.01625 3.11404 3.10671 -1.06036 1.03541 -1.06111 1.05501 -3.13240 1.03474 -3.13232 -1.03655 -0.21094 2.97280 -2.34312 0.84062 1.85142 -1.24803 -0.21016 2.97173 -2.34306 0.83883 1.85200 -1.24929 0.00008 -0.00005 -0.00001 0.00012 -0.00001 0.00018 0.00002 -0.00001 0.00003 -0.00001 0.00013 -0.00006 -0.00012 -0.00007 0.00001 -0.00008 0.00001 0.00010 0.00018 0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00015 -0.00006 -0.00001 -0.00014 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00020 -0.00016 -0.00005 0.00000 0.00000 -0.00002 -0.00010 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00005 0.00000 -0.00002 0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00007 -0.00007 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00000 0.00001 0.00004 0.00006 -0.00001 -0.00007 0.00001 -0.00003 0.00001 -0.00003 0.00003 -0.00002 0.00008 -0.00006 -0.00002 0.00003 0.00007 0.00001 -0.00002 -0.00009 0.00000 0.00002 -0.00010 0.00001 0.00000 0.00003 0.00005 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00012 -0.00016 -0.00021 -0.00010 -0.00004 -0.00005 -0.00002 0.00012 -0.00017 -0.00003 -0.00003 0.00007 -0.00001 0.00009 -0.00010 -0.00022 -0.00013 0.00000 -0.00012 -0.00004 -0.00007 -0.00019 -0.00011 -0.00003 -0.00015 -0.00010 -0.00022 0.00002 -0.00010 0.00004 -0.00005 0.00009 0.00000 0.00003 -0.00007 0.00011 -0.00006 -0.00005 0.00028 0.00008 0.00023 -0.00007 -0.00007 0.00011 -0.00026 0.00035 -0.00013 -0.00011 -0.00038 0.00011 0.00030 -0.00004 0.00047 0.00094 0.00026 -0.00048 0.00026 -0.00049 0.00021 0.00024 0.00021 -0.00013 -0.00053 0.00062 0.00021 -0.00046 0.00061 -0.00064 0.00016 -0.00013 0.00025 -0.00023 0.00014 -0.00030 0.00015 0.00052 -0.00093 0.00039 0.00171 0.00089 0.00178 -0.00014 0.00005 0.00060 -0.00037 -0.00071 0.00001 -0.00033 -0.00086 -0.00129 -0.00042 -0.00085 0.00218 0.00172 0.00153 0.00261 0.00215 0.00196 0.00257 0.00212 0.00192 -0.00134 -0.00103 -0.00193 -0.00163 -0.00226 -0.00196 -0.00223 -0.00186 -0.00244 -0.00208 -0.00250 -0.00214 0.00014 -0.00005 -0.00004 0.00025 0.00008 0.00021 -0.00007 -0.00006 0.00012 -0.00021 0.00035 -0.00012 -0.00007 -0.00032 0.00010 0.00023 -0.00003 0.00044 0.00095 0.00023 -0.00045 0.00024 -0.00042 0.00015 0.00022 0.00024 -0.00006 -0.00051 0.00060 0.00012 -0.00045 0.00063 -0.00074 0.00017 -0.00013 0.00027 -0.00018 0.00012 -0.00027 0.00014 0.00055 -0.00092 0.00036 0.00158 0.00073 0.00157 -0.00024 0.00001 0.00055 -0.00038 -0.00059 -0.00015 -0.00036 -0.00089 -0.00123 -0.00043 -0.00076 0.00208 0.00151 0.00139 0.00261 0.00203 0.00192 0.00250 0.00192 0.00181 -0.00137 -0.00118 -0.00203 -0.00185 -0.00224 -0.00205 -0.00219 -0.00191 -0.00235 -0.00207 -0.00248 -0.00221 2.76601 1.90832 2.76576 1.90818 2.41131 2.41101 2.57250 1.92751 1.94805 2.57244 1.94825 1.92749 2.93343 2.93523 2.09560 2.93593 2.09537 1.81550 1.81586 2.09080 2.05253 2.13421 2.05137 2.09136 2.13473 1.90381 1.87188 1.91669 2.02570 1.86587 1.87861 1.90441 1.87144 1.91703 2.02536 1.86534 1.87901 2.19409 2.05869 2.02954 2.19442 2.05910 2.02886 2.48952 0.28243 -1.75415 2.48795 0.28118 -1.75582 0.01664 3.11218 3.04678 -0.14087 3.04536 -0.14037 0.01583 3.11328 3.10879 -1.05885 1.03681 -1.05851 1.05704 -3.13049 1.03724 -3.13040 -1.03474 -0.21231 2.97162 -2.34515 0.83877 1.84918 -1.25008 -0.21235 2.96982 -2.34541 0.83676 1.84952 -1.25150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000062 0.005042 0.001556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.922411e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 7 13 8 14 9 10 9 15 16 10 17 18 8 9 11 10 12 1.4636 1.0099 1.4636 1.0096 1.276 1.2757 1.3613 1.02 1.0308 1.3614 1.0308 1.02 1.5523 1.5534 1.1089 1.5535 1.1088 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 8 9 9 15 10 10 17 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 13 14 15 16 16 17 18 18 8 9 11 9 11 11 7 10 12 10 12 12 5 7 7 6 8 8 103.9953 103.9866 119.7808 117.6268 122.2672 117.559 119.8174 122.2988 109.0666 107.2544 109.8477 116.0295 106.8995 107.6621 109.0787 107.2679 109.8284 116.0519 106.8603 107.67 125.7052 117.9694 116.2757 125.6991 118.0307 116.2248 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 13 13 13 14 14 14 15 15 16 16 17 17 18 18 1 1 1 9 9 9 11 11 11 1 1 8 8 11 11 2 2 7 7 12 1 1 1 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 7 7 7 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 8 9 11 7 10 12 3 7 3 7 4 8 4 8 2 10 12 2 10 12 2 10 12 3 5 3 5 3 5 4 6 4 6 4 142.5485 16.1402 -100.5956 142.5629 16.1102 -100.6324 0.9754 178.3485 174.5765 -8.0504 174.5372 -7.9725 0.9312 178.4214 178.0011 -60.7543 59.3248 -60.7972 60.4474 -179.4735 59.2865 -179.4689 -59.3898 -12.0861 170.329 -134.251 48.1641 106.0783 -71.5066 -12.0412 170.2676 -134.2474 48.0615 106.1119 -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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.832586 0.000000 2.670308 3.464495 0.000000 3.464487 2.670482 5.480902 0.000000 3.628728 3.495740 2.297995 5.401233 0.000000 3.495752 3.628680 5.401063 2.298001 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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 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 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 N 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 1.13226 0.85953 0.94101 0.90406 1.25572 1.13483 1.08113 0.44683 0.37183 0.29230 1.13227 0.85951 0.94448 0.89655 1.35507 0.96961 1.14650 0.52044 0.18500 0.38974 1.13248 0.85922 0.97521 0.83465 1.18658 1.11075 1.10066 0.32547 0.29662 0.38439 1.13248 0.85921 0.97623 0.83531 1.18406 1.11065 1.10107 0.32438 0.29778 0.37641 1.15911 0.83131 0.82556 0.71709 1.01336 1.01118 1.12674 0.25448 0.23631 0.43193 1.15912 0.83131 0.82567 0.71644 1.01199 1.01126 1.12809 0.25249 0.23458 0.44219 1.17432 0.81404 0.74432 0.55745 0.90408 0.82057 0.87703 0.10498 0.11251 0.12650 1.17433 0.81402 0.74499 0.54477 0.89449 0.84065 0.86493 0.07072 0.13912 0.12052 1.17451 0.81405 0.79433 0.19061 0.90483 0.82290 0.77268 0.12158 0.06932 0.13317 1.17451 0.81405 0.79427 0.19698 0.90528 0.82217 0.77249 0.12354 0.06486 0.13282 0.52176 0.27063 0.51929 0.23054 0.49114 0.13913 0.48414 0.14156 0.48951 0.16816 0.49784 0.19860 0.49869 0.20276 0.48996 0.17049 1.0278 -7.6536 -2.4303 8.0957 -66.7058 -50.9098 -56.6648 0.4102 6.0425 -1.4891 -8.6123 7.1837 1.4287 0.4102 6.0425 -1.4891 -0.1499 -4.1252 -18.9775 -0.9243 -44.8724 -1.8253 8.6418 -3.7903 3.2758 -11.7297 -1255.6861 -274.6492 -258.8897 -0.0557 90.6259 -3.3650 6.9647 -22.7585 -19.9646 -243.4039 -222.3918 -88.5303 -3.4760 22.0635 7.7776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.734412 0.000000 2.613527 4.295111 0.000000 4.294856 2.614971 4.859073 0.000000 3.676550 2.784579 2.347100 3.990924 0.000000 2.782729 3.676305 3.988340 2.346872 4.356900 0.000000 1.463636 2.457064 2.429084 3.666158 2.477651 3.034406 0.000000 2.456910 1.463599 3.665486 2.429737 3.035560 2.477077 1.552340 0.000000 2.429846 3.055314 1.275968 4.009327 1.361347 3.615875 1.553424 2.634261 0.000000 3.055155 2.430094 4.009136 1.275738 3.617764 1.361389 2.634652 1.553505 3.237195 0.000000 2.115173 2.660241 3.039339 4.485959 2.828594 4.052970 1.108890 2.154108 2.165187 3.545864 0.000000 2.659722 2.114858 4.484710 3.040192 4.053739 2.828546 2.153547 1.108837 3.545163 2.165323 2.434935 0.000000 1.009870 4.357048 1.936623 4.825361 3.610111 3.253968 1.969009 3.209598 2.251933 3.645782 2.601631 3.602270 0.000000 4.356714 1.009631 4.825472 1.938288 3.255854 3.610112 3.209507 1.968700 3.645643 2.251997 3.602521 2.601336 4.963588 0.000000 4.490765 3.696700 2.617050 4.649637 1.020023 5.074361 3.423551 4.014963 2.067150 4.410985 3.764929 5.056983 4.249717 4.038158 0.000000 3.965256 1.969779 3.235560 3.579878 1.030805 4.390339 2.577014 2.663112 2.053597 3.384430 2.792966 3.635533 4.146038 2.436879 1.796015 0.000000 1.966323 3.963186 3.575853 3.234773 4.388395 1.030785 2.659969 2.574745 3.380970 2.052901 3.632662 2.791212 2.433810 4.144406 5.137696 4.552332 0.000000 3.694240 4.491237 4.646375 2.617431 5.074424 1.020048 4.013744 3.423383 4.408814 2.067580 5.056169 3.765335 4.035274 4.250718 5.678380 5.139839 1.796293 0.000000 1.7216390 1.1225871 0.9143952 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2826 LenP2D= 10347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.68D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -566.652320715887 -566.714409420722 -0.062088704835 -566.821425776126 -0.107016355404 -566.142812433177 0.678613342949 -566.898605802204 -0.755793369027 -566.951140009545 -0.052534207341 -566.957525940698 -0.006385931153 -566.957803472987 -0.000277532290 -566.957827365176 -0.000023892188 -566.957836586835 -0.000009221659 -566.957816115811 0.000020471024 -566.957816000698 0.000000115113 -566.957816256748 -0.000000256050 -566.957816300778 -0.000000044030 -566.957816312875 -0.000000012097 -566.957816312933 -0.000000000058 -566.957816312941 -0.000000000008 -566.957816312943 -0.000000000002 -566.957816313 18 5.651691020538e+02 -2.477571844009e+03 7.724702992422e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055342. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.04377372e-01 -3.01114615e+00 -9.56158726e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.022191075 0.016496289 0.000941085 0.010839032 -0.003666552 0.024029847 0.029325665 0.031704909 -0.009601692 -0.026739624 0.030457687 0.004794567 0.003359262 -0.010609763 0.002481901 -0.003870812 -0.012208697 -0.005759744 0.003186051 -0.012723775 -0.004641579 0.000252620 0.008513253 -0.002454624 -0.011325851 -0.030533736 0.016154386 0.007969351 -0.025996127 -0.012043711 -0.001347628 -0.015360391 -0.000634534 0.004205321 -0.003635173 0.003967291 0.009873316 0.008188102 -0.010416611 -0.002921879 0.016187005 -0.008262254 0.004960681 0.003442944 0.001051180 -0.003295122 -0.001367936 0.001083931 0.003072803 -0.001917307 -0.000306951 -0.005352112 0.003029267 -0.000382489 0.031704909 0.012839077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.003867773039 -567.003897887086 -0.000030114047 -567.003893063444 0.000004823642 -567.003898539104 -0.000005475660 -567.003898712699 -0.000000173595 -567.003898721503 -0.000000008804 -567.003898722351 -0.000000000848 -567.003898722352 -0.000000000001 -567.003898722400 -0.000000000048 -567.003898722381 0.000000000020 -567.003898722 10 5.645273514255e+02 -2.484308157904e+03 7.760685292425e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056517. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 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 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 -18.783828 -18.783802 -18.762967 -18.762900 -14.036555 -14.036340 -10.025790 -10.025704 -9.986387 -9.986298 -0.987688 -0.978519 -0.943079 -0.941707 -0.851076 -0.848663 -0.713283 -0.631388 -0.566110 -0.539531 -0.517953 -0.516273 -0.477082 -0.472094 -0.455838 -0.426807 -0.421119 -0.375433 -0.374455 -0.360297 -0.358753 -0.326192 -0.307952 -0.265446 -0.249552 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-0.07121 0.03342 0.01415 -0.12686 0.02171 0.08710 -0.07672 0.31649 -0.21432 -0.23578 -0.15627 0.18258 0.14942 0.39748 0.01421 -0.22907 -0.14243 -0.17693 0.39155 -0.54550 -0.42847 -0.16669 0.44710 0.55096 0.09036 0.27371 -0.52071 -0.38905 0.02624 -0.02728 0.05087 0.06351 -0.00210 -0.00534 0.00257 0.00142 -0.00827 -0.00828 -0.00162 -0.00416 -0.00096 0.00041 0.00015 0.00017 0.00009 0.00008 0.00013 0.00031 -0.00013 0.00074 0.00137 0.00141 0.00633 0.00711 -0.00833 0.01177 -0.00053 -0.00181 -0.02141 -0.03531 -0.05653 -0.03715 -0.01904 -0.01760 0.06474 -0.08582 0.02562 0.00744 -0.02490 -0.02432 0.03843 0.00864 -0.02582 0.04053 -0.06431 0.03645 0.00098 0.01564 0.02218 0.00166 -0.04688 0.00062 0.02946 0.23851 -0.80033 1.10571 0.92331 -0.40072 0.22592 0.82432 0.13582 -0.04844 0.07932 -0.87086 -0.22019 0.03505 -0.32305 -0.11739 0.18237 0.63005 0.40955 -0.05585 0.16751 0.06640 0.42676 0.36452 0.00916 0.43851 -0.10594 0.42011 0.27236 0.10049 -0.05402 0.19893 -0.18428 0.47482 -0.17721 0.17270 0.10673 -0.24078 -0.45593 -0.73410 0.26952 -1.30849 1.21720 1.03315 0.80837 -0.12218 -0.66523 -0.71936 -0.81698 -0.03034 0.29897 0.27557 -0.40885 0.46266 0.49174 -0.06210 0.18819 0.44449 0.44772 -0.04385 0.51631 0.65502 -0.34445 -0.16992 -0.10313 -0.08659 -0.05275 -0.03237 -0.05801 -0.04611 -0.01452 -0.00485 -0.02375 -0.00978 0.00601 -0.01556 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 N 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 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 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 N 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 1.13232 0.85951 0.93926 0.92680 1.19651 1.28432 0.96410 0.44775 0.49505 0.24921 1.13232 0.85951 0.93929 0.92672 1.20208 1.25057 0.99231 0.45179 0.46044 0.27971 1.13253 0.85921 0.97117 0.86421 1.13627 1.15789 1.08097 0.40879 0.41143 0.27881 1.13253 0.85921 0.97119 0.86407 1.13071 1.12990 1.11462 0.40871 0.37609 0.31392 1.15913 0.83125 0.82885 0.72767 1.08273 1.07328 0.98715 0.37691 0.34465 0.18096 1.15913 0.83125 0.82885 0.72773 1.08765 1.07563 0.97990 0.38689 0.34015 0.17556 1.17440 0.81408 0.74379 0.56660 0.87967 0.93722 0.74549 0.10104 0.16833 0.01678 1.17440 0.81408 0.74378 0.56659 0.88180 0.94208 0.73855 0.10555 0.15734 0.02320 1.17457 0.81417 0.79320 0.23888 0.80627 0.82184 0.84785 0.14142 0.13399 0.04304 1.17456 0.81417 0.79316 0.23892 0.80049 0.82743 0.84814 0.14279 0.12513 0.05098 0.51081 0.22615 0.51084 0.22613 0.45665 0.16435 0.45682 0.16426 0.48711 0.17817 0.46669 0.15857 0.46666 0.15854 0.48710 0.17823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C H H H H H H H H -0.494844 -0.494742 -0.301279 -0.300943 -0.592595 -0.592743 -0.147411 -0.147375 0.184785 0.184222 0.263047 0.263031 0.379000 0.378919 0.334721 0.374743 0.374798 0.334667 0.00000 4.00407132e-03 2.25230305e-02 -1.46389853e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0102 0.0572 -0.0037 0.0583 -57.9267 -60.4889 -60.5049 1.1292 11.9510 -0.2078 1.7134 -0.8487 -0.8647 1.1292 11.9510 -0.2078 -5.1942 57.6721 12.0218 1.8338 20.7092 5.8790 -8.1095 27.1836 5.7030 18.9393 -821.9416 -318.8593 -510.8754 20.9622 138.9216 14.5744 -29.0551 77.5479 -7.8516 -169.4868 -235.8481 -176.9106 -8.5599 31.6396 -1.1647 0 -567.0038987 3.946E-9 7.983E-5 1.2738961,-0.6309852,-0.642911,0.8395453,8.885283,-0.1545019 C01 [X(C4H8N2O4)] 0.0040041 0.022523 -0.0014639 @ 0.000028109 0.000037784 -0.000063676 -0.000098332 0.000000767 -0.000107976 -0.000004190 0.000015042 0.000012724 0.000002042 -0.000023575 0.000244543 0.000040773 0.000066709 -0.000013428 -0.000039081 0.000069445 0.000072037 -0.000082813 0.000180349 0.000058703 0.000196187 -0.000173628 0.000027094 -0.000038107 -0.000097953 -0.000012126 0.000022894 0.000007974 -0.000248683 0.000002874 -0.000021074 -0.000034912 -0.000020753 -0.000002963 0.000000012 -0.000070117 -0.000012060 -0.000018317 -0.000004015 0.000086273 0.000125259 -0.000005186 -0.000011929 0.000017549 -0.000035031 -0.000026556 0.000009792 0.000082064 -0.000045010 -0.000083602 0.000022682 -0.000049595 0.000015007 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000136456 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.05379999999997 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17697.inp" -scrdir="/scratch/" chk=000136456-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 000136456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000079 0.013812 0.004935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.283852e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 576.7083949850 116 272 116 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.734412 0.000000 2.613528 4.295111 0.000000 4.294856 2.614971 4.859073 0.000000 3.676551 2.784580 2.347100 3.990924 0.000000 2.782729 3.676304 3.988339 2.346872 4.356899 0.000000 1.463636 2.457064 2.429084 3.666157 2.477651 3.034405 0.000000 2.456910 1.463599 3.665486 2.429736 3.035560 2.477076 1.552340 0.000000 2.429847 3.055314 1.275967 4.009328 1.361347 3.615875 1.553425 2.634262 0.000000 3.055156 2.430093 4.009136 1.275738 3.617764 1.361389 2.634652 1.553505 3.237196 0.000000 2.115173 2.660240 3.039339 4.485958 2.828593 4.052969 1.108889 2.154107 2.165187 3.545864 0.000000 2.659723 2.114857 4.484710 3.040193 4.053739 2.828546 2.153547 1.108836 3.545163 2.165324 2.434935 0.000000 1.009870 4.357047 1.936623 4.825361 3.610111 3.253968 1.969008 3.209598 2.251934 3.645783 2.601629 3.602270 0.000000 4.356715 1.009631 4.825472 1.938288 3.255854 3.610111 3.209507 1.968701 3.645643 2.251997 3.602521 2.601336 4.963588 0.000000 4.490765 3.696700 2.617049 4.649636 1.020023 5.074360 3.423551 4.014963 2.067149 4.410984 3.764929 5.056982 4.249717 4.038158 0.000000 3.965257 1.969779 3.235560 3.579879 1.030805 4.390339 2.577015 2.663113 2.053597 3.384430 2.792966 3.635534 4.146038 2.436880 1.796015 0.000000 1.966323 3.963185 3.575853 3.234773 4.388396 1.030785 2.659969 2.574745 3.380971 2.052902 3.632662 2.791212 2.433811 4.144406 5.137697 4.552333 0.000000 3.694240 4.491236 4.646374 2.617431 5.074424 1.020048 4.013744 3.423383 4.408814 2.067580 5.056168 3.765335 4.035274 4.250718 5.678379 5.139839 1.796293 0.000000 C4H8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 1.7216390 1.1225871 0.9143953 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= 2926 NPrTT= 15112 LenC2= 2826 LenP2D= 10347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.68D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -566.745133412015 -566.557011792735 0.188121619280 -566.899038167539 -0.342026374804 -566.956189276824 -0.057151109284 -566.992423466274 -0.036234189450 -567.003449274634 -0.011025808360 -567.003829231601 -0.000379956967 -567.003843243084 -0.000014011483 -567.003844585518 -0.000001342435 -567.003855237947 -0.000010652429 -567.003854641617 0.000000596330 -567.003855389080 -0.000000747463 -567.003855389174 -0.000000000095 -567.003855390560 -0.000000001385 -567.003855390687 -0.000000000127 -567.003855390716 -0.000000000029 -567.003855390734 -0.000000000018 -567.003855391 17 5.645275970276e+02 -2.484308715866e+03 7.760688684622e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24056709. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24050868. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.27D-15 1.75D-09 XBig12= 1.16D+02 4.46D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.27D-15 1.75D-09 XBig12= 3.11D+01 1.20D+00. 54 vectors produced by pass 2 Test12= 5.27D-15 1.75D-09 XBig12= 6.04D-02 3.79D-02. 54 vectors produced by pass 3 Test12= 5.27D-15 1.75D-09 XBig12= 4.71D-05 8.29D-04. 37 vectors produced by pass 4 Test12= 5.27D-15 1.75D-09 XBig12= 6.16D-09 9.18D-06. 3 vectors produced by pass 5 Test12= 5.27D-15 1.75D-09 XBig12= 4.59D-13 9.93D-08. 1 vectors produced by pass 6 Test12= 5.27D-15 1.75D-09 XBig12= 1.80D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.648 -5.078 80.224 0.007 0.000 56.933 107.928 -31.383 164.524 0.026 -0.008 94.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT423.900S 2017-07-10T18:49:07.000+02:00 -18.78382 -18.78379 -18.76297 -18.76288 -14.03655 -14.03633 -10.02579 -10.02569 -9.98638 -9.98629 -0.98768 -0.97851 -0.94307 -0.94170 -0.85107 -0.84866 -0.71328 -0.63139 -0.56611 -0.53953 -0.51795 -0.51627 -0.47708 -0.47209 -0.45583 -0.42680 -0.42112 -0.37543 -0.37445 -0.36029 -0.35875 -0.32619 -0.30795 -0.26544 -0.24955 -0.24642 -0.24528 -0.23934 -0.23259 -0.04773 -0.04414 0.01658 0.05671 0.06923 0.07543 0.10999 0.12066 0.13044 0.13306 0.14021 0.15035 0.16418 0.18992 0.19587 0.20322 0.23746 0.26483 0.26825 0.28066 0.32340 0.33451 0.34653 0.36617 0.37508 0.39086 0.39687 0.42125 0.44857 0.45213 0.46563 0.48132 0.48967 0.50613 0.52840 0.55955 0.59678 0.61596 0.69163 0.70786 0.73271 0.73427 0.78840 0.80889 0.82682 0.84298 0.85836 0.86705 0.91213 0.91469 0.91791 0.94838 0.97020 0.97874 0.99198 1.00467 1.01717 1.10602 1.16661 1.20509 1.22883 1.29155 1.37885 1.61436 1.61477 1.69002 1.73447 22.32975 22.44791 22.52896 22.58146 31.43713 31.44957 41.47252 41.49243 41.53165 41.53523 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C H H H H H H H H -0.494890 -0.494800 -0.301328 -0.301032 -0.592640 -0.592822 -0.147175 -0.147334 0.184799 0.184432 0.263006 0.262964 0.378988 0.378893 0.334723 0.374747 0.374795 0.334674 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O N N C C C C -0.115901 -0.115907 -0.301328 -0.301032 0.116830 0.116647 0.115831 0.115630 0.184799 0.184432 0.00000 3.11286103e-03 2.08451753e-03 -2.27461590e-02 6.76476639e+01 -5.07781152e+00 8.02236922e+01 6.79261213e-03 1.92519912e-04 5.69327906e+01 -16.3271 -11.1862 -7.4470 -0.0007 -0.0003 0.0007 63.7607 74.9335 111.5955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.7482 74.9323 111.5857 215.4841 249.7876 301.4561 307.5538 344.5573 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