Gaussian 09 GINC-KIMIK2020 CBGUSER 000066296 EM64L-G09RevD.01 31-May-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 98.037 0 1 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:12O1O1O1NCC3CHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10701.inp" -scrdir="/scratch/" chk=000066296.chk nprocshared=4 mem=7GB #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 000066296 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 5 6 7 7 7 6 4 4 5 6 8 9 7 10 11 12 1.2303 1.2442 1.2444 1.471 1.5092 1.0933 1.0932 1.5068 1.0928 1.0935 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 4 6 6 8 1 1 5 6 6 6 10 10 11 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 3 5 5 6 8 9 8 9 9 5 7 7 10 11 12 11 12 12 124.588 117.8156 117.5891 109.5443 107.9102 108.1492 110.3932 110.3559 110.4215 123.4461 120.772 115.7816 109.5785 109.7527 109.5711 108.8505 110.2169 108.8542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 4 4 8 8 9 9 1 1 1 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 8 9 6 8 9 1 7 1 7 1 7 10 11 12 10 11 12 90.081 -30.1392 -149.6004 -90.8552 148.9246 29.4634 2.7371 -177.4485 121.4303 -58.7553 -116.227 63.5874 -119.5066 -0.0291 119.4483 60.6737 -179.8489 -60.3715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 12 12 12 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= 1378 NPrTT= 7183 LenC2= 1340 LenP2D= 5170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 5.32D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00666 0.00753 0.02123 0.05155 0.05891 0.06195 0.06995 0.07333 0.10189 0.13206 0.14869 0.16147 0.16265 0.19923 0.22443 0.25015 0.25107 0.27429 0.27948 0.32600 0.34151 0.34446 0.34483 0.34577 0.34719 0.35269 0.72106 0.85378 0.87918 RFO step: Lambda=-1.60747366D-06. 1 2 3 0.00181338 0.00000547 0.00000000 0.00000334 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.35884 2.42938 2.42899 2.85490 2.93319 2.08339 2.08379 2.87231 2.09071 2.07890 2.09073 2.19599 2.04269 2.04373 1.94887 1.87898 1.87832 1.91837 1.91640 1.92223 2.13404 2.16327 1.98583 1.93106 1.91577 1.93315 1.90637 1.86944 1.90729 1.54306 -0.56414 -2.63577 -1.55855 2.61742 0.54580 0.02216 -3.12870 2.10623 -1.04463 -2.05979 1.07254 -2.09410 0.01106 2.11871 1.05693 -3.12109 -1.01344 0.00024 -0.00027 -0.00021 0.00002 0.00012 0.00009 0.00002 0.00016 0.00006 0.00008 -0.00002 0.00002 0.00002 -0.00004 0.00007 0.00003 0.00008 -0.00003 -0.00010 -0.00003 0.00002 -0.00005 0.00003 0.00010 -0.00008 -0.00008 -0.00004 0.00005 0.00004 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00012 0.00013 -0.00006 0.00018 -0.00019 0.00006 0.00017 0.00013 0.00009 -0.00008 -0.00012 -0.00016 0.00019 -0.00002 -0.00006 0.00048 -0.00083 0.00002 0.00009 0.00012 -0.00012 0.00001 -0.00006 0.00030 -0.00013 -0.00015 -0.00004 -0.00036 -0.00050 0.00084 0.00010 -0.00008 0.00016 -0.00040 0.00027 0.00036 -0.00041 -0.00035 0.00028 0.00014 0.00000 0.00048 -0.00030 0.00025 -0.00012 -0.00091 -0.00035 -0.00089 0.00620 -0.00080 0.00628 -0.00030 0.00678 0.00151 0.00182 0.00133 -0.00571 -0.00539 -0.00589 -0.00011 -0.00021 -0.00013 -0.00053 0.00106 0.00006 -0.00009 0.00015 0.00020 0.00007 0.00005 -0.00031 0.00015 0.00011 0.00028 0.00072 0.00097 -0.00122 -0.00043 -0.00027 -0.00016 0.00035 -0.00018 -0.00019 0.00016 0.00038 -0.00053 0.00021 -0.00003 -0.00079 0.00007 -0.00053 0.00037 0.00123 0.00064 -0.00394 -0.00246 -0.00365 -0.00218 -0.00504 -0.00357 0.00384 0.00316 0.00346 0.00234 0.00166 0.00196 0.00008 -0.00023 -0.00019 -0.00005 0.00023 0.00009 0.00000 0.00027 0.00008 0.00008 -0.00001 0.00000 0.00002 -0.00004 0.00024 0.00037 0.00047 -0.00038 -0.00033 -0.00035 0.00000 -0.00005 0.00009 0.00016 -0.00025 0.00003 -0.00025 0.00035 -0.00004 -0.00032 -0.00024 -0.00028 0.00025 0.00033 0.00029 -0.00482 0.00373 -0.00445 0.00410 -0.00535 0.00321 0.00535 0.00498 0.00479 -0.00337 -0.00374 -0.00393 2.35892 2.42915 2.42880 2.85485 2.93342 2.08347 2.08379 2.87258 2.09078 2.07899 2.09072 2.19598 2.04271 2.04369 1.94911 1.87935 1.87880 1.91799 1.91607 1.92188 2.13404 2.16322 1.98593 1.93122 1.91551 1.93318 1.90612 1.86980 1.90725 1.54275 -0.56438 -2.63604 -1.55831 2.61775 0.54609 0.01734 -3.12496 2.10177 -1.04053 -2.06513 1.07575 -2.08876 0.01604 2.12350 1.05356 -3.12483 -1.01737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000104 0.006641 0.001813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.776521e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 5 6 7 7 7 6 4 4 5 6 8 9 7 10 11 12 1.2482 1.2856 1.2854 1.5107 1.5522 1.1025 1.1027 1.52 1.1064 1.1001 1.1064 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 2 2 3 4 4 4 6 6 8 1 1 5 6 6 6 10 10 11 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 3 5 5 6 8 9 8 9 9 5 7 7 10 11 12 11 12 12 125.8208 117.0374 117.0971 111.6619 107.6578 107.62 109.9145 109.8019 110.1358 122.2717 123.9463 113.7797 110.6416 109.7653 110.7616 109.227 107.1112 109.2795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2 2 2 3 3 3 4 4 8 8 9 9 1 1 1 5 5 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 6 8 9 6 8 9 1 7 1 7 1 7 10 11 12 10 11 88.411 -32.323 -151.0184 -89.2986 149.9673 31.272 1.2697 -179.2611 120.6779 -59.8529 -118.0171 61.4521 -119.9834 0.6336 121.393 60.5576 -178.8254 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 98.037 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:12O1O1O1NCC3CHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;; 0.000000 3.226545 0.000000 3.202522 2.203268 0.000000 2.703984 1.244209 1.244390 0.000000 2.416184 2.328050 2.325447 1.470962 0.000000 1.230288 3.126251 3.130402 2.434479 1.509188 0.000000 2.383503 4.475558 4.507202 3.818172 2.554679 1.506832 0.000000 3.129989 2.452452 3.153557 2.085204 1.093272 2.150064 2.815752 0.000000 3.102684 3.159791 2.449917 2.088235 1.093237 2.149570 2.851418 1.795685 0.000000 3.084125 4.579453 5.029731 4.135948 2.816776 2.137341 1.092764 2.637256 3.234431 0.000000 2.505988 5.166463 5.193421 4.574126 3.481106 2.140087 1.093486 3.804676 3.827415 1.778202 0.000000 3.083678 5.020844 4.652245 4.161095 2.814352 2.137198 1.092697 3.174459 2.674279 1.792595 1.778189 0.000000 5.5903015 1.6897222 1.6532709 -9.98322 -9.92584 -1.16049 -1.00700 -0.99392 -0.79381 -0.71386 -0.60073 -0.53665 -0.49932 -0.48418 -0.47369 -0.44287 -0.43382 -0.40686 -0.40226 -0.37168 -0.34931 -0.28118 -0.26624 -0.24763 -0.23895 -0.12463 -0.09401 0.04336 0.06348 0.09258 0.10297 0.12570 0.14459 0.15046 0.15868 0.18057 0.21011 0.22568 0.23996 0.26824 0.29467 0.30034 0.32298 0.37275 0.38741 0.39826 0.48717 0.48998 0.50781 0.54658 0.58934 0.61673 0.63920 0.66018 0.67751 0.71606 0.74240 0.76809 0.83178 0.84024 0.86122 0.90043 1.01589 1.03141 1.08449 1.08492 1.20544 1.23512 1.57826 1.61798 1.69455 22.34238 22.54911 22.59142 31.23419 41.45573 41.48692 41.53420 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 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 -18.80871 -18.80849 -18.79318 -14.22459 -10.03027 -9.98322 -9.92584 -1.16049 -1.00700 -0.99392 -0.79381 -0.71386 -0.60073 -0.53665 -0.49932 -0.48418 -0.47369 -0.44287 -0.43382 -0.40686 -0.40226 -0.37168 -0.34931 -0.28118 -0.26624 -0.24763 -0.23895 -0.12463 -0.09401 0.04336 0.06348 0.09258 0.10297 0.12570 0.14459 0.15046 0.15868 0.18057 0.21011 0.22568 0.23996 0.26824 0.29467 0.30034 0.32298 0.37275 0.38741 0.39826 0.48717 0.48998 0.50781 0.54658 0.58934 0.61673 0.63920 0.66018 0.67751 0.71606 0.74240 0.76809 0.83178 0.84024 0.86122 0.90043 1.01589 1.03141 1.08449 1.08492 1.20544 1.23512 1.57826 1.61798 1.69455 22.34238 22.54911 22.59142 31.23419 41.45573 41.48692 41.53420 0.00000 0.00001 0.58054 0.00000 -0.00006 0.00000 0.00000 -0.00350 -0.11804 -0.00065 0.03211 0.02765 -0.01472 0.02844 0.00946 0.00094 -0.04155 0.00072 -0.00732 0.00862 -0.04362 -0.02761 -0.00020 0.00015 -0.00022 -0.00009 0.00105 0.00107 0.00010 -0.01761 -0.01482 0.00008 0.00566 -0.00037 -0.01501 0.00086 -0.01143 0.00874 0.05244 0.00321 0.01996 -0.00044 -0.00093 -0.01096 0.00340 0.00087 -0.00363 -0.00523 0.00563 -0.03265 0.02332 -0.01030 0.00217 0.00345 0.00072 0.00028 -0.00141 0.00975 -0.00188 0.00000 0.00168 0.00575 0.00626 0.00305 -0.00693 0.00080 -0.00034 -0.00028 0.00136 0.01880 0.10294 0.10974 -0.00831 -0.00652 0.00228 0.00104 -0.00256 0.19169 -1.71795 0.08339 0.00000 0.00000 0.45930 0.00001 -0.00004 0.00001 0.00002 -0.00462 -0.15701 -0.00087 0.04305 0.03708 -0.01974 0.03829 0.01265 0.00126 -0.05579 0.00096 -0.00986 0.01154 -0.05838 -0.03667 -0.00026 0.00020 -0.00023 -0.00013 0.00153 0.00150 0.00012 -0.02366 -0.01928 0.00033 0.00748 -0.00046 -0.02017 0.00111 -0.01513 0.01180 0.06838 0.00418 0.02747 -0.00059 -0.00119 -0.01398 0.00401 0.00101 -0.00480 -0.00648 0.00784 -0.04552 0.03288 -0.01639 0.00265 0.00104 0.00113 0.00063 -0.00347 0.01523 -0.00222 0.00000 0.00269 0.00929 0.01048 0.00454 -0.01215 0.00139 -0.00005 -0.00009 0.00251 0.03177 0.17264 0.18320 -0.01395 0.00194 -0.00081 -0.00049 0.00174 -0.20871 1.87229 -0.09102 0.00000 0.00001 0.00869 -0.00009 0.00013 -0.00007 -0.00014 0.01286 0.45745 0.00269 -0.13017 -0.11178 0.05930 -0.11752 -0.03752 -0.00376 0.16768 -0.00282 0.03038 -0.03400 0.17192 0.10354 0.00073 -0.00073 -0.00031 0.00052 -0.00670 -0.00614 -0.00014 0.06501 0.03840 -0.00776 -0.01331 0.00036 0.05708 -0.00216 0.03759 -0.03612 -0.13925 -0.00832 -0.09235 0.00163 0.00191 0.02113 0.00091 0.00133 0.01147 0.00407 -0.02791 0.16406 -0.12830 0.10962 -0.00060 0.08943 -0.00714 -0.00816 0.04811 -0.09844 -0.00485 0.00001 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12 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13254 0.85912 0.98219 0.85461 1.35893 1.07787 0.93613 0.43000 0.19787 0.32843 1.13269 0.85887 0.98870 0.91418 1.22248 1.12312 0.97263 0.37985 0.37624 0.21213 1.13269 0.85887 0.98886 0.91427 1.21660 1.05763 1.04352 0.37557 0.33537 0.25600 1.15957 0.83066 0.91121 0.51634 1.01029 0.98974 0.95848 0.18426 0.24377 0.03363 1.17423 0.81406 0.74983 0.62419 0.79011 0.91203 0.99426 0.03769 0.11657 0.22391 1.17462 0.81400 0.80212 0.29054 0.93105 0.86690 0.67231 0.04340 0.02635 0.14672 1.17416 0.81430 0.73004 0.69893 0.87913 0.94879 0.93336 0.13883 0.22780 0.19988 0.50545 0.22165 0.50505 0.21889 0.50778 0.25036 0.50630 0.21971 0.50780 0.25099 -4.1432 -4.4617 -0.7482 6.1345 -42.2003 -40.7642 -42.3790 1.3154 0.1051 0.4728 -0.4191 1.0170 -0.5979 1.3154 0.1051 0.4728 -10.1636 0.3038 -0.3957 8.1341 -2.6521 -0.3763 -4.0021 -0.0171 0.1413 2.0509 -657.9780 -157.3838 -128.9295 -18.0503 -2.4795 -4.6366 -4.0467 -0.2978 1.9137 -137.8147 -140.6680 -42.5030 1.3467 -0.2958 -0.9275 0 0 0 0 0 0 0 0 0 0 0 0 98.037 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:12O1O1O1NCC3CHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;; 0.000000 3.310218 0.000000 3.307554 2.288894 0.000000 2.798254 1.285572 1.285366 0.000000 2.456901 2.387629 2.388213 1.510747 0.000000 1.248243 3.227886 3.236431 2.534323 1.552179 0.000000 2.446903 4.577306 4.592866 3.901892 2.573351 1.519961 0.000000 3.167727 2.506879 3.225288 2.123267 1.102481 2.188717 2.831164 0.000000 3.152556 3.228130 2.502627 2.122930 1.102694 2.187430 2.841894 1.807871 0.000000 3.164208 4.692649 5.129061 4.228300 2.841520 2.172535 1.106354 2.652236 3.222421 0.000000 2.589046 5.299239 5.306681 4.688343 3.517020 2.156719 1.100109 3.834707 3.831579 1.798853 0.000000 3.172752 5.109006 4.716152 4.225443 2.823971 2.174060 1.106366 3.175118 2.645399 1.779987 1.799449 0.000000 5.2642006 1.6070095 1.5781645 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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1378 NPrTT= 7183 LenC2= 1335 LenP2D= 5126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 6.03D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -396.871528060509 -396.908824400175 -0.037296339667 -395.192731829586 1.716092570589 -396.965102622505 -1.772370792919 -397.138417082817 -0.173314460312 -397.148892414157 -0.010475331340 -397.157944354768 -0.009051940611 -397.167756280888 -0.009811926119 -397.168548993674 -0.000792712787 -397.168561335724 -0.000012342050 -397.168569797408 -0.000008461684 -397.168572310061 -0.000002512653 -397.168604154040 -0.000031843979 -397.168604120967 0.000000033073 -397.168604139136 -0.000000018169 -397.168604192021 -0.000000052885 -397.168604196618 -0.000000004596 -397.168604197614 -0.000000000996 -397.168604197630 -0.000000000017 -397.168604197635 -0.000000000005 -397.168604198 20 3.960947661524e+02 -1.538223275190e+03 4.418249108324e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63004423e+00 -1.75538697e+00 -2.94348438e-01 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 7 6 6 6 1 1 1 1 1 0.012278908 0.031444905 0.004636252 0.016409262 0.002956910 0.053113827 0.017815417 0.021285509 -0.048068053 -0.006772006 -0.016266468 -0.004254133 -0.004854143 -0.010035718 -0.000683738 -0.024353025 -0.008364614 -0.001133604 0.000788558 0.000196946 0.000064053 -0.001364394 -0.005141525 0.003179988 -0.001067271 -0.003452952 -0.004991890 -0.003284430 -0.008730391 0.003182436 -0.002112302 0.003670077 0.000526564 -0.003484574 -0.007562678 -0.005571702 0.053113827 0.015591607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -397.176885627772 -397.176919551831 -0.000033924059 -397.176916687502 0.000002864330 -397.176919874263 -0.000003186761 -397.176919968897 -0.000000094634 -397.176920079606 -0.000000110708 -397.176920084935 -0.000000005329 -397.176920085303 -0.000000000369 -397.176920085317 -0.000000000013 -397.176920085318 -0.000000000001 -397.176920085 10 3.955553531853e+02 -1.523370384962e+03 4.348257315741e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191868. IVT= 38734 IEndB= 38734 NGot= 939524096 MDV= 934234943 LenX= 934234943 LenY= 934228102 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= 3240 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 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 -18.813323 -18.813221 -18.797951 -14.219489 -10.037120 -9.987486 -9.934564 -1.121983 -0.997480 -0.968856 -0.776636 -0.710783 -0.597961 -0.525413 -0.492899 -0.477168 -0.469530 -0.439237 -0.427617 -0.403688 -0.402123 -0.372601 -0.347307 -0.279119 -0.263013 -0.248745 -0.241981 -0.136336 -0.100668 0.027789 0.058882 0.083176 0.094340 0.119452 0.121935 0.139772 0.154809 0.168819 0.203508 0.224477 0.227792 0.246697 0.281480 0.291031 0.307279 0.363110 0.372650 0.392261 0.470900 0.475564 0.501369 0.544883 0.585605 0.613620 0.645631 0.654318 0.674722 0.714949 0.734282 0.769499 0.823315 0.835177 0.860408 0.898882 1.005649 1.009665 1.071824 1.081457 1.204636 1.231270 1.570605 1.596406 1.656415 22.340724 22.529965 22.579610 31.230625 41.438776 41.478562 41.507324 29.116935 29.117041 29.116869 22.048424 15.957778 15.954273 15.954866 2.511090 2.663670 2.829636 1.779449 1.566585 2.096505 1.828595 2.021596 1.555222 1.850207 1.952963 1.564205 1.795418 1.253483 1.646812 1.799032 2.489296 2.398232 2.569616 2.339881 2.806365 2.064803 2.348118 1.286581 1.733929 1.311641 1.725067 2.167199 1.112889 1.346586 1.587356 1.322386 1.646431 1.769320 2.642357 1.539845 1.821237 2.430677 2.920114 1.221340 1.706659 3.340457 2.441768 2.493960 2.253679 2.392865 2.293027 2.474679 2.631933 2.357047 2.352909 2.485891 2.418322 2.658961 2.841625 2.713859 3.115164 2.544949 2.747793 2.596320 2.765060 2.614923 3.380705 4.908023 5.068061 5.279849 57.417884 57.383559 57.391816 80.073554 105.850530 105.846368 105.841479 3.955553531853D+02 PT231S 2017-05-31T00:03:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C H H H H H -0.157685 -0.180882 -0.179389 0.162050 -0.436879 0.231981 -0.745205 0.272901 0.276060 0.241857 0.273984 0.241208 0.00000 -9.98749 -9.93456 -1.12198 -0.99748 -0.96886 -0.77664 -0.71078 -0.59796 -0.52541 -0.49290 -0.47717 -0.46953 -0.43924 -0.42762 -0.40369 -0.40212 -0.37260 -0.34731 -0.27912 -0.26301 -0.24875 -0.24198 -0.13634 -0.10067 0.02779 0.05888 0.08318 0.09434 0.11945 0.12194 0.13977 0.15481 0.16882 0.20351 0.22448 0.22779 0.24670 0.28148 0.29103 0.30728 0.36311 0.37265 0.39226 0.47090 0.47556 0.50137 0.54488 0.58561 0.61362 0.64563 0.65432 0.67472 0.71495 0.73428 0.76950 0.82332 0.83518 0.86041 0.89888 1.00565 1.00967 1.07182 1.08146 1.20464 1.23127 1.57060 1.59641 1.65641 22.34072 22.52997 22.57961 31.23062 41.43878 41.47856 41.50732 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 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 -18.81332 -18.81322 -18.79795 -14.21949 -10.03712 -9.98749 -9.93456 -1.12198 -0.99748 -0.96886 -0.77664 -0.71078 -0.59796 -0.52541 -0.49290 -0.47717 -0.46953 -0.43924 -0.42762 -0.40369 -0.40212 -0.37260 -0.34731 -0.27912 -0.26301 -0.24875 -0.24198 -0.13634 -0.10067 0.02779 0.05888 0.08318 0.09434 0.11945 0.12194 0.13977 0.15481 0.16882 0.20351 0.22448 0.22779 0.24670 0.28148 0.29103 0.30728 0.36311 0.37265 0.39226 0.47090 0.47556 0.50137 0.54488 0.58561 0.61362 0.64563 0.65432 0.67472 0.71495 0.73428 0.76950 0.82332 0.83518 0.86041 0.89888 1.00565 1.00967 1.07182 1.08146 1.20464 1.23127 1.57060 1.59641 1.65641 22.34072 22.52997 22.57961 31.23062 41.43878 41.47856 41.50732 0.00000 0.00000 0.58054 0.00000 -0.00005 0.00000 0.00000 -0.00383 -0.11914 0.00007 0.03191 0.02486 -0.01511 0.03534 0.00046 0.00085 -0.03823 0.00040 -0.00054 -0.04293 -0.00681 -0.02774 -0.00023 0.00002 -0.00007 -0.00002 0.00039 0.00074 0.00012 -0.01298 -0.01951 0.00370 0.00645 -0.00209 0.01194 0.00083 0.01141 0.00825 0.05592 -0.00087 0.00819 -0.00057 -0.00045 -0.01280 0.00153 -0.00404 0.00091 -0.00430 -0.03716 -0.00124 0.01116 -0.00200 0.00065 -0.00831 0.00028 0.00008 -0.00138 -0.00893 -0.00193 -0.00013 0.00078 0.00525 0.00735 -0.00114 0.00035 -0.00442 -0.00003 -0.00215 0.00371 0.01411 0.08272 0.12684 -0.00364 -0.00579 0.00190 0.00064 -0.00158 0.01717 -1.72993 0.04545 0.00000 0.00000 0.45931 0.00001 -0.00003 0.00001 0.00002 -0.00506 -0.15847 0.00009 0.04278 0.03332 -0.02026 0.04753 0.00057 0.00114 -0.05131 0.00054 -0.00068 -0.05741 -0.00911 -0.03687 -0.00031 0.00003 -0.00003 -0.00003 0.00059 0.00103 0.00017 -0.01753 -0.02562 0.00485 0.00861 -0.00287 0.01622 0.00109 0.01516 0.01085 0.07329 -0.00135 0.01242 -0.00072 -0.00059 -0.01652 0.00174 -0.00496 0.00114 -0.00524 -0.05223 -0.00175 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13259 0.85908 0.98484 0.86291 1.34902 1.06881 0.93709 0.42883 0.20637 0.33304 1.13279 0.85880 0.99484 0.92691 1.22561 1.11210 0.94140 0.39352 0.38409 0.21928 1.13279 0.85880 0.99492 0.92675 1.22497 1.04646 1.00762 0.39284 0.34492 0.25855 1.15971 0.83061 0.90928 0.57053 0.98892 0.97120 0.93925 0.18674 0.25366 0.03419 1.17433 0.81408 0.74687 0.64885 0.76406 0.90129 0.98464 0.03674 0.12899 0.21286 1.17470 0.81401 0.80220 0.31838 0.91560 0.85558 0.66209 0.04578 0.02290 0.15096 1.17419 0.81433 0.72800 0.71111 0.87463 0.93948 0.92716 0.14014 0.22593 0.20376 0.50251 0.22990 0.50233 0.22900 0.50194 0.25293 0.50358 0.22333 0.50209 0.25409 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C H H H H H -0.162568 -0.189319 -0.188630 0.155902 -0.412716 0.237792 -0.738739 0.267582 0.268664 0.245127 0.273085 0.243820 0.00000 -1.74219690e+00 -1.74450013e+00 -2.89185834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4282 -4.4341 -0.7350 6.3096 -42.0065 -40.9716 -42.6716 1.7191 0.2341 0.3330 -0.1232 0.9116 -0.7884 1.7191 0.2341 0.3330 -15.3471 -1.0356 -0.3670 7.0495 -3.5926 -0.5745 -4.5932 -0.2656 -0.1850 2.0642 -684.3073 -163.4663 -136.0246 -14.0345 -0.9144 -1.4396 -5.1586 1.4397 1.1421 -142.4586 -148.0305 -44.5605 1.1292 0.4432 -0.1156 0 -397.1769201 3.687E-9 2.257E-4 -0.0916195,0.6777699,-0.5861504,1.2781119,0.1740451,0.2475538 C01 [X(C3H5N1O3)] -1.7421969 -1.7445001 -0.2891858 @ 0.000011923 0.000180560 0.000418984 -0.000119079 0.000007022 -0.000240500 -0.000108556 -0.000069316 0.000169934 0.000258141 0.000048298 0.000110354 0.000295200 0.000090888 0.000236095 -0.000020600 0.000032146 -0.001039781 -0.000072127 -0.000287986 0.000218402 -0.000063586 -0.000105538 0.000020015 -0.000119132 -0.000043808 0.000011410 -0.000080528 0.000010882 0.000077992 -0.000026795 0.000077363 0.000032028 0.000045138 0.000059489 -0.000014933 98.037 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:12O1O1O1NCC3CHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000066296 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H5NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.037 0 1 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:12O1O1O1NCC3CHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11115.inp" -scrdir="/scratch/" chk=000066296-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066296 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 (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| 0.001029 0.000222 0.055123 0.020069 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.301397e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 295.8123528120 80 188 80 27 27 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 98.037 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:12O1O1O1NCC3CHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;; 0.000000 3.310218 0.000000 3.307554 2.288895 0.000000 2.798253 1.285573 1.285366 0.000000 2.456902 2.387630 2.388213 1.510748 0.000000 1.248243 3.227886 3.236431 2.534323 1.552179 0.000000 2.446903 4.577307 4.592866 3.901893 2.573351 1.519961 0.000000 3.167727 2.506880 3.225288 2.123267 1.102481 2.188717 2.831164 0.000000 3.152556 3.228130 2.502627 2.122930 1.102694 2.187430 2.841894 1.807871 0.000000 3.164208 4.692650 5.129061 4.228300 2.841520 2.172536 1.106353 2.652237 3.222421 0.000000 2.589046 5.299239 5.306681 4.688343 3.517019 2.156719 1.100109 3.834707 3.831579 1.798853 0.000000 3.172753 5.109007 4.716152 4.225443 2.823970 2.174060 1.106366 3.175117 2.645399 1.779986 1.799449 0.000000 C3H5NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 98.037 AuxInfo=1/0/N:7,5,6,4,1,2,3/E:(6,7)/CRV:3.3,5.1,6.1,7.1/rA:12O1O1O1NCC3CHHHHH/rB:;;s2s3;s4;s1s5;s6;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;; 5.2641992 1.6070093 1.5781643 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= 1378 NPrTT= 7183 LenC2= 1335 LenP2D= 5126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 6.03D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -396.865069054600 -396.892206992562 -0.027137937962 -394.982131533446 1.910075459116 -396.928445337128 -1.946313803682 -397.147694506082 -0.219249168954 -397.160174229236 -0.012479723154 -397.174078629995 -0.013904400759 -397.174743476532 -0.000664846537 -397.176848915054 -0.002105438522 -397.176858886018 -0.000009970964 -397.176866518792 -0.000007632774 -397.176869784262 -0.000003265470 -397.176870982593 -0.000001198331 -397.176917497175 -0.000046514583 -397.176917513561 -0.000000016386 -397.176917503209 0.000000010352 -397.176917514506 -0.000000011298 -397.176917524494 -0.000000009988 -397.176917524844 -0.000000000350 -397.176917524866 -0.000000000022 -397.176917524869 -0.000000000003 -397.176917525 21 3.955553561611e+02 -1.523370349461e+03 4.348257229634e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192000. IVT= 38866 IEndB= 38866 NGot= 939524096 MDV= 934234811 LenX= 934234811 LenY= 934227970 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= 3240 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6165142. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 3.67D-15 2.56D-09 XBig12= 1.71D+02 1.17D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 3.67D-15 2.56D-09 XBig12= 3.18D+02 4.64D+00. 36 vectors produced by pass 2 Test12= 3.67D-15 2.56D-09 XBig12= 8.17D-01 4.40D-01. 36 vectors produced by pass 3 Test12= 3.67D-15 2.56D-09 XBig12= 6.36D-04 4.99D-03. 24 vectors produced by pass 4 Test12= 3.67D-15 2.56D-09 XBig12= 4.42D-08 3.34D-05. 3 vectors produced by pass 5 Test12= 3.67D-15 2.56D-09 XBig12= 2.22D-12 2.49D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 171 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.929 3.808 45.181 -0.008 -0.231 48.892 80.180 10.009 89.084 -0.336 -2.372 144.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT149.200S 2017-05-31T00:04:42.000+02:00 -18.81332 -18.81322 -18.79795 -14.21949 -10.03712 -9.98749 -9.93456 -1.12198 -0.99748 -0.96886 -0.77664 -0.71078 -0.59796 -0.52541 -0.49290 -0.47717 -0.46953 -0.43924 -0.42762 -0.40369 -0.40212 -0.37260 -0.34731 -0.27912 -0.26301 -0.24875 -0.24198 -0.13634 -0.10067 0.02779 0.05888 0.08318 0.09434 0.11946 0.12194 0.13978 0.15481 0.16882 0.20352 0.22449 0.22780 0.24670 0.28149 0.29103 0.30728 0.36311 0.37266 0.39229 0.47090 0.47555 0.50139 0.54489 0.58560 0.61363 0.64562 0.65430 0.67472 0.71497 0.73428 0.76949 0.82332 0.83519 0.86043 0.89888 1.00565 1.00967 1.07183 1.08146 1.20466 1.23127 1.57062 1.59641 1.65642 22.34073 22.52996 22.57963 31.23062 41.43878 41.47856 41.50732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C H H H H H -0.162608 -0.189318 -0.188637 0.155908 -0.412757 0.237908 -0.738792 0.267583 0.268656 0.245134 0.273099 0.243823 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O O N C C C -0.162608 -0.189318 -0.188637 0.155908 0.123482 0.237908 0.023264 0.00000 -1.77439073e+00 -1.73499378e+00 -5.93292631e-02 5.69294446e+01 3.80758260e+00 4.51808857e+01 -8.24291689e-03 -2.31195016e-01 4.88918774e+01 -52.0553 -9.6970 -7.0580 -0.0009 -0.0005 0.0010 8.6113 43.7520 84.3762 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 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 -51.6451 43.5026 84.3285 156.6214 315.9965 419.9086 459.7879 497.9286 583.7680 694.1099 813.3879 857.0572 871.0899 963.9168 1046.4378 1165.0401 1171.2240 1222.2677 1296.8617 1374.8588 1413.1138 1435.5736 1443.0237 1454.2933 1668.9262 2986.0613 3038.7766 3068.9035 3114.9197 3131.3576 1.6358 9.9379 1.6269 8.9254 3.6282 2.1231 3.0266 6.3612 5.8030 7.5113 3.4708 1.4598 6.7675 2.2285 1.8713 2.6173 1.2599 4.8721 1.7942 1.2257 1.0878 5.3880 1.0664 1.0788 8.4884 1.0377 1.0569 1.0966 1.1059 1.0996 0.0026 0.0111 0.0068 0.1290 0.2135 0.2206 0.3770 0.9292 1.1652 2.1322 1.3529 0.6318 3.0256 1.2199 1.2073 2.0931 1.0183 4.2884 1.7779 1.3651 1.2798 6.5422 1.3084 1.3443 13.9300 5.4517 5.7502 6.0852 6.3221 6.3526 0.0318 2.1080 0.3266 1.1777 0.2938 0.6251 0.0176 4.6366 28.2419 5.9245 0.3383 0.7891 11.9605 17.6106 0.0380 114.7515 23.9073 126.3367 36.7821 52.7205 21.6339 132.1285 30.3035 53.7951 97.1450 1.9482 4.4389 7.3235 0.1328 6.1302 8 8 8 7 6 6 6 1 1 1 1 1 0.00 0.00 0.05 0.07 0.05 -0.03 -0.07 -0.04 -0.03 0.00 0.00 0.01 0.00 -0.01 0.12 0.00 0.00 0.02 0.00 0.00 -0.13 0.02 0.11 0.21 -0.02 -0.13 0.20 0.05 -0.42 -0.44 0.00 0.00 0.27 -0.05 0.44 -0.43 0.00 -0.01 0.36 -0.29 0.35 -0.04 0.29 -0.35 -0.06 0.00 0.00 -0.10 0.00 0.01 -0.21 0.00 0.00 0.08 0.00 0.00 -0.02 0.02 -0.18 -0.36 -0.02 0.22 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