Gaussian 09 GINC-KIMIK2024 CBGUSER 000230278 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.0651 0 1 AuxInfo=1/0/N:9,6,10,7,8,5,4,2,3,1/CRV:3.2,5.3,6.1,7.2,8.1,9.1/rA:16OO1O1N2N1CCC3CC2HHHHHH/rB:;;s3;;s1;s4;s1s2s7;s6;s5s7;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17070.inp" -scrdir="/scratch/" chk=000230278.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 6 6 7 7 7 9 9 9 6 8 8 4 7 10 9 11 12 8 10 13 14 15 16 1.4708 1.3655 1.2011 1.1684 1.5222 1.1541 1.5113 1.1062 1.1043 1.5335 1.4525 1.1399 1.0977 1.1013 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 1 1 1 9 9 11 4 4 4 8 8 10 1 1 2 6 6 6 14 14 15 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 7 9 11 12 11 12 12 8 10 13 10 13 13 2 7 7 14 15 16 15 16 16 118.0762 119.3146 109.9322 100.218 108.2189 113.555 113.0333 111.0157 106.7323 116.8596 104.7133 110.4565 108.4051 109.2707 124.8551 106.7339 128.4106 111.4114 111.5654 111.8572 107.1458 107.4864 107.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 5 5 10 10 7 7 15 15 -1 -2 180.542 estimate D2E/DX2|estimate D2E/DX2 179.388 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 8 6 6 3 3 3 1 1 1 11 11 11 12 12 12 4 4 10 10 13 13 1 1 1 1 1 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 8 8 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 9 11 12 2 7 8 10 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 74.8135 -165.3644 -49.0712 1.5241 -178.7064 -129.7163 -5.5683 115.4608 171.1572 -69.1418 50.8228 59.8149 179.5159 -60.5196 -67.8081 51.8929 171.8574 -117.7535 62.0051 114.2455 -65.9959 -5.4479 174.3106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2485 LenP2D= 8992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.98D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00240 0.00604 0.00734 0.02172 0.02542 0.04312 0.04868 0.05095 0.05310 0.05643 0.05906 0.06724 0.07728 0.09179 0.11652 0.12244 0.13755 0.15813 0.16040 0.16057 0.19672 0.20660 0.22336 0.23960 0.25170 0.25915 0.29106 0.30119 0.31125 0.33003 0.33180 0.33452 0.33703 0.33943 0.33946 0.38087 0.38899 0.48732 0.81110 1.05606 1.28261 RFO step: Lambda=-1.94619423D-07. 1 2 0.00097123 0.00000073 0.00000077 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.84258 2.61736 2.35917 2.33697 3.18416 2.25529 2.89070 2.08031 2.08622 2.88639 2.73809 2.08630 2.08913 2.08366 2.08492 2.03288 1.99471 1.93015 1.79920 1.88883 1.96249 1.94971 1.92662 1.81971 1.96163 1.74680 2.00957 1.91335 1.98804 2.19549 1.89403 2.19247 1.90797 1.93852 1.93786 1.88595 1.88725 1.90484 3.21126 3.18118 1.47718 -2.70466 -0.66368 -0.00620 3.08520 -2.06780 0.12028 2.23610 3.05785 -1.14584 0.97716 1.05707 3.13657 -1.02362 -1.12039 0.95911 3.08210 -1.42595 1.66556 2.69989 -0.49178 0.43120 -2.76048 0.00007 -0.00018 0.00001 -0.00009 0.00003 0.00006 -0.00003 -0.00001 0.00000 0.00009 -0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00014 0.00006 0.00007 0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00021 -0.00033 0.00001 0.00023 -0.00001 -0.00013 -0.00007 -0.00002 -0.00002 0.00016 0.00000 -0.00006 -0.00002 0.00002 0.00000 0.00010 -0.00008 -0.00013 -0.00011 -0.00008 0.00007 0.00007 0.00016 -0.00070 -0.00006 0.00043 0.00000 0.00024 0.00007 0.00009 0.00010 -0.00022 0.00002 0.00002 0.00004 -0.00005 0.00000 -0.00003 -0.00027 0.00072 0.00038 0.00034 0.00043 0.00018 -0.00045 0.00208 0.00156 0.00188 0.00018 0.00014 0.00015 0.00036 0.00032 0.00033 0.00005 0.00001 0.00001 -0.00088 -0.00150 -0.00029 -0.00091 -0.00061 -0.00124 0.00007 -0.00018 0.00002 -0.00023 0.00037 0.00012 -0.00005 -0.00001 0.00001 0.00018 -0.00008 -0.00012 0.00004 0.00002 0.00001 -0.00021 0.00024 0.00001 -0.00005 -0.00015 0.00010 0.00010 -0.00004 -0.00040 0.00010 0.00025 0.00001 -0.00002 0.00006 0.00010 0.00002 -0.00012 0.00001 0.00009 -0.00001 -0.00004 -0.00001 -0.00005 -0.00005 -0.00003 0.00044 0.00054 0.00041 0.00024 0.00024 -0.00098 -0.00119 -0.00093 0.00014 0.00015 0.00015 0.00013 0.00014 0.00014 0.00002 0.00004 0.00004 -0.00066 -0.00065 -0.00050 -0.00049 -0.00056 -0.00055 0.00028 -0.00051 0.00003 0.00000 0.00035 -0.00001 -0.00012 -0.00003 -0.00001 0.00033 -0.00008 -0.00018 0.00002 0.00004 0.00001 -0.00011 0.00016 -0.00011 -0.00016 -0.00023 0.00017 0.00017 0.00012 -0.00110 0.00004 0.00069 0.00001 0.00022 0.00013 0.00019 0.00012 -0.00034 0.00003 0.00011 0.00003 -0.00009 -0.00001 -0.00008 -0.00032 0.00069 0.00082 0.00087 0.00083 0.00043 -0.00021 0.00110 0.00038 0.00096 0.00032 0.00030 0.00030 0.00049 0.00047 0.00047 0.00007 0.00005 0.00005 -0.00154 -0.00215 -0.00078 -0.00140 -0.00117 -0.00179 2.84287 2.61685 2.35920 2.33697 3.18452 2.25528 2.89059 2.08028 2.08621 2.88672 2.73801 2.08612 2.08915 2.08370 2.08493 2.03277 1.99487 1.93004 1.79904 1.88860 1.96266 1.94988 1.92673 1.81861 1.96166 1.74748 2.00958 1.91357 1.98817 2.19568 1.89415 2.19213 1.90800 1.93863 1.93790 1.88586 1.88724 1.90477 3.21094 3.18186 1.47801 -2.70379 -0.66284 -0.00577 3.08499 -2.06671 0.12065 2.23705 3.05817 -1.14554 0.97745 1.05756 3.13703 -1.02316 -1.12032 0.95915 3.08215 -1.42748 1.66341 2.69911 -0.49318 0.43002 -2.76227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000040 0.003946 0.000971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.438348e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 5 6 6 6 7 7 7 9 9 9 6 8 8 4 7 10 9 11 12 8 10 13 14 15 16 1.5042 1.385 1.2484 1.2367 1.685 1.1934 1.5297 1.1009 1.104 1.5274 1.4489 1.104 1.1055 1.1026 1.1033 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 6 3 1 1 1 9 9 11 4 4 4 8 8 10 1 1 2 6 6 6 14 14 15 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 7 9 11 12 11 12 12 8 10 13 10 13 13 2 7 7 14 15 16 15 16 16 116.4756 114.2885 110.5894 103.0866 108.2219 112.4423 111.7101 110.387 104.2617 112.393 100.0841 115.14 109.6271 113.906 125.7925 108.5199 125.6193 109.3187 111.0691 111.0313 108.0569 108.1315 109.1396 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A24 5 10 7 15 -1 183.9916 -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 8 8 8 6 6 3 3 3 1 1 1 11 11 11 12 12 12 4 4 10 10 13 1 1 1 1 1 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 6 6 8 8 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 9 11 12 2 7 8 10 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 84.6363 -154.9658 -38.0258 -0.3552 176.769 -118.4764 6.8914 128.1191 175.202 -65.6518 55.9869 60.5658 179.712 -58.6493 -64.1935 54.9527 176.5913 -81.7008 95.4297 154.6926 -28.177 24.7058 -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 0 136.0651 AuxInfo=1/0/N:9,6,10,7,8,5,4,2,3,1/CRV:3.2,5.3,6.1,7.2,8.1,9.1/rA:16OO1O1N2N1CCC3CC2HHHHHH/rB:;;s3;;s1;s4;s1s2s7;s6;s5s7;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.276350 0.000000 4.427113 3.766903 0.000000 3.347069 3.018315 1.168433 0.000000 4.286024 3.903287 3.526182 3.563366 0.000000 1.470782 2.761964 5.707465 4.627129 5.472827 0.000000 2.328481 2.466376 2.328930 1.522196 2.606522 3.727893 0.000000 1.365451 1.201123 3.396585 2.452089 3.460826 2.432701 1.533488 0.000000 2.441873 3.147437 6.467589 5.510555 5.435071 1.511296 4.375445 3.079444 0.000000 3.308980 3.076582 2.766692 2.534724 1.154056 4.597742 1.452527 2.453239 4.818881 0.000000 1.991023 3.774095 6.301629 5.166326 6.154737 1.106221 4.296706 3.241807 2.200900 5.252706 0.000000 2.097228 2.600576 5.699857 4.640164 5.969687 1.104328 4.052790 2.634602 2.193075 5.041188 1.821944 0.000000 2.300476 3.324075 2.983598 2.120841 3.166069 3.766731 1.139938 2.180574 4.545686 2.121844 4.047866 4.269110 0.000000 3.401916 4.047295 7.497604 6.520544 6.501276 2.167971 5.446910 4.102893 1.097670 5.912940 2.563646 2.605265 5.584643 0.000000 2.792222 2.628797 6.177614 5.345036 5.035609 2.172620 4.263318 2.917070 1.101258 4.522135 3.116914 2.512161 4.696663 1.769288 0.000000 2.652216 3.698442 6.631121 5.713307 5.110364 2.173990 4.388140 3.378149 1.098313 4.623420 2.574938 3.107441 4.406486 1.770784 1.769438 0.000000 2.4127195 0.7934215 0.6835567 -10.07005 -10.00291 -9.97983 -9.96713 -9.90802 -1.17734 -1.06771 -0.98767 -0.87826 -0.80200 -0.72765 -0.64520 -0.61874 -0.54942 -0.51431 -0.50621 -0.49370 -0.45593 -0.44250 -0.43797 -0.42239 -0.40314 -0.38820 -0.36958 -0.34859 -0.33552 -0.32989 -0.32322 -0.31845 -0.29243 -0.26953 -0.21050 -0.16250 -0.08402 -0.03625 -0.02183 0.03822 0.07076 0.07985 0.09423 0.10921 0.12836 0.13704 0.14838 0.15431 0.16405 0.18117 0.18607 0.21817 0.22523 0.24048 0.25521 0.25655 0.26621 0.29182 0.29870 0.31953 0.33104 0.33977 0.35918 0.39581 0.41406 0.44135 0.45240 0.46129 0.48214 0.50014 0.53610 0.53854 0.56006 0.58632 0.60740 0.61749 0.65428 0.68879 0.72979 0.74660 0.78503 0.80226 0.82319 0.85602 0.86861 0.90649 0.93129 0.98677 1.01630 1.02443 1.05860 1.09002 1.13415 1.16879 1.22832 1.28014 1.40153 1.57455 1.65452 1.70011 22.32676 22.46187 22.49917 22.59961 22.61215 31.30518 31.47180 41.41804 41.48057 41.50708 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 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 -18.87178 -18.83593 -18.80123 -14.15341 -14.03659 -10.07005 -10.00291 -9.97983 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0.07150 -0.05868 -0.04768 -0.04995 0.02576 -0.00008 0.02745 0.02607 0.06405 -0.00985 0.05984 -0.20779 0.03346 -0.07854 0.06193 0.09585 -0.07935 -0.00747 0.01284 0.00311 -0.00155 -0.00007 0.00306 -0.00248 0.06293 0.01147 0.02020 -0.00424 -0.00523 -0.07485 0.01266 -0.02283 0.11881 0.05048 -0.03416 0.05452 -0.00878 -0.08049 -0.02834 -0.01197 -0.02057 -0.06650 -0.03538 -0.01854 -0.00151 0.02009 0.01490 -0.00343 0.04016 0.00415 -0.00704 -0.03040 -0.06493 -0.01489 0.02760 -0.04712 0.00056 0.03691 -0.01471 -0.00157 -0.01745 0.03949 0.10100 0.02235 0.18472 0.02657 -0.06782 -0.08345 -0.08551 -0.12269 0.04144 0.10714 0.60504 0.94391 -0.07986 -0.24602 0.41703 0.42650 0.18072 -0.65322 0.01910 -0.07861 0.01947 -0.00629 -0.12116 0.00124 0.02497 -0.00051 0.01165 0.00307 -0.00119 0.00009 0.00037 -0.00249 0.00359 -0.00004 -0.00016 0.00017 -0.00002 0.00003 -0.00067 -0.00017 0.00092 -0.00034 0.00425 0.00137 -0.00380 -0.00178 0.00095 0.00444 0.00220 -0.00900 0.00857 -0.01525 -0.02864 -0.02858 0.02164 -0.01134 0.02278 0.01355 0.02080 0.00024 0.03181 -0.13720 0.01445 -0.06034 0.05467 0.09299 -0.08125 -0.03349 0.03755 0.01232 0.00416 0.02231 -0.00896 -0.03096 0.25203 0.27206 -0.11087 -0.81938 -0.19770 -0.83468 0.03586 -0.52152 1.32712 0.90494 -0.12751 1.20183 0.19993 -0.53457 0.43118 -0.20268 -0.22512 -0.25475 0.04505 0.32732 0.00416 0.06168 0.01022 0.26280 0.51687 -0.21615 -0.32587 -0.07251 -0.09225 0.07550 0.03121 -0.12653 0.07756 -0.07452 -0.07089 0.00062 0.01045 -0.08295 -0.11459 -0.06783 0.31270 0.13310 0.39993 -0.06637 1.19170 -0.66032 0.45911 -0.47912 -1.08380 -1.31767 0.27305 0.58262 -1.21740 -1.10961 0.08308 0.48621 -0.07575 -0.02198 -0.08803 -0.21285 0.16185 0.01114 -0.12785 0.00774 -0.13048 -0.04694 0.00095 -0.00315 0.00411 -0.01222 -0.01725 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13237 0.85929 0.95288 0.87579 0.99835 1.20023 1.23818 0.15034 0.37610 0.46370 1.13248 0.85917 0.97918 0.82733 1.29994 1.08551 1.01971 0.41425 0.19358 0.34844 1.13263 0.85887 0.99759 0.88459 1.02811 0.89747 1.41319 0.15854 0.28039 0.42559 1.16034 0.82960 0.95940 0.83830 0.91672 0.73356 1.08961 -0.01386 0.15801 0.24797 1.16040 0.82959 0.95435 0.73083 0.85348 0.84605 1.02909 0.19154 0.19304 0.15478 1.17443 0.81419 0.75463 0.59484 0.68866 0.95349 0.94332 0.05962 0.16228 0.11562 1.17431 0.81380 0.74122 0.66468 0.89183 0.94279 0.81591 0.05850 0.17783 0.04732 1.17450 0.81406 0.80541 0.19604 0.86380 0.86104 0.76749 0.04154 0.06166 0.14302 1.17418 0.81441 0.72699 0.67410 0.92982 0.92623 0.88422 0.21405 0.19842 0.13800 1.17451 0.81387 0.77568 0.30805 0.83767 0.81812 0.91755 0.19018 0.19068 0.13903 0.51363 0.25789 0.51102 0.25299 0.48036 0.20163 0.50882 0.25934 0.50811 0.23088 0.50939 0.25575 4.3865 2.3528 1.2133 5.1234 -53.3841 -58.0261 -65.9056 -2.2212 -2.8266 -0.8091 5.7212 1.0791 -6.8003 -2.2212 -2.8266 -0.8091 22.5689 10.1941 38.5502 -17.3016 2.0334 14.5253 10.2590 1.5471 4.0335 4.7212 -1433.0296 -189.8037 -501.6356 46.4425 -9.9992 56.1419 -14.9941 -48.9261 -32.5006 -271.9044 -356.0267 -106.1704 -7.2858 -6.4067 15.7654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:9,6,10,7,8,5,4,2,3,1/CRV:3.2,5.3,6.1,7.2,8.1,9.1/rA:16OO1O1N2N1CCC3CC2HHHHHH/rB:;;s3;;s1;s4;s1s2s7;s6;s5s7;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.345092 0.000000 4.203968 3.919385 0.000000 3.073854 3.337229 1.236669 0.000000 4.783474 3.753680 3.401586 3.594506 0.000000 1.504231 2.805738 5.428123 4.359477 6.007737 0.000000 2.365431 2.472369 2.466328 1.684987 2.640462 3.776289 0.000000 1.385046 1.248419 3.414355 2.537757 3.591065 2.457381 1.527409 0.000000 2.494206 3.350256 6.540545 5.501966 6.385063 1.529695 4.523882 3.213954 0.000000 3.637493 2.939512 2.757818 2.607445 1.193447 4.930363 1.448937 2.512530 5.433722 0.000000 2.055353 3.796568 5.841751 4.704017 6.814583 1.100852 4.382825 3.273727 2.199446 5.678350 0.000000 2.126039 2.507806 5.323219 4.407335 6.083764 1.103981 4.022547 2.583440 2.192742 5.070932 1.810355 0.000000 2.406636 3.311007 3.108442 2.170135 3.253843 3.902784 1.104023 2.164414 4.565999 2.148201 4.327975 4.414856 0.000000 3.446297 4.168752 7.458954 6.430970 7.416335 2.163575 5.567042 4.191291 1.105522 6.482784 2.538258 2.552696 5.637067 0.000000 2.806107 2.871988 6.445164 5.534086 5.827010 2.183677 4.366974 3.038035 1.102624 5.013348 3.113353 2.519582 4.575742 1.787073 0.000000 2.728782 4.018238 6.853163 5.747884 6.538191 2.183707 4.661947 3.610421 1.103291 5.581344 2.551213 3.109476 4.450324 1.788456 1.797428 0.000000 2.4643168 0.7400026 0.6364003 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= 110 110 110 111 111 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2465 LenP2D= 8870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.26D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -528.293573671876 -528.240948765208 0.052624906667 -526.588214841961 1.652733923248 -528.226785871833 -1.638571029872 -528.467969595355 -0.241183723523 -528.330728764548 0.137240830808 -528.508773312439 -0.178044547892 -528.522257420369 -0.013484107930 -528.522724132994 -0.000466712625 -528.522803142064 -0.000079009069 -528.522806549201 -0.000003407138 -528.522799633717 0.000006915484 -528.522779538809 0.000020094908 -528.522801701760 -0.000022162951 -528.522802834124 -0.000001132364 -528.522802847776 -0.000000013652 -528.522802851447 -0.000000003672 -528.522802852963 -0.000000001515 -528.522802853006 -0.000000000043 -528.522802853039 -0.000000000033 -528.522802853039 0.000000000000 -528.522802853 21 5.270375040222e+02 -2.238924509465e+03 6.826336344632e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21028821. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72577498e+00 9.25678395e-01 4.77357251e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.003224813 0.018765062 -0.002181804 -0.003166336 -0.067494536 0.014732959 -0.125805266 -0.038708060 -0.021771768 0.111532615 0.040415865 0.049850024 -0.036276568 -0.027502404 -0.077031234 0.006532222 0.008032973 0.006496246 0.010293964 0.015054551 -0.027386563 -0.002056487 0.057505978 -0.010667057 0.003155440 -0.009385648 -0.008141462 0.031032722 0.025495243 0.067832904 0.004682520 -0.006346807 0.001258781 0.002695692 -0.000555033 -0.000133964 -0.003440195 -0.018746604 0.005057726 0.004658607 0.000050265 0.002251561 -0.000762063 -0.001217667 0.001554889 0.000147946 0.004636821 -0.001721240 0.125805266 0.035078773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -528.547086971372 -528.547215610206 -0.000128638834 -528.547198821643 0.000016788563 -528.547219819928 -0.000020998285 -528.547222161389 -0.000002341461 -528.547173812032 0.000048349358 -528.547173499632 0.000000312400 -528.547173891182 -0.000000391551 -528.547173906796 -0.000000015614 -528.547173919276 -0.000000012480 -528.547173922466 -0.000000003190 -528.547173922896 -0.000000000430 -528.547173922905 -0.000000000009 -528.547173922906 -0.000000000001 -528.547173923 14 5.262151460368e+02 -2.215157990559e+03 6.714164923249e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21026882. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.885446 -18.839125 -18.796978 -14.169991 -14.041068 -10.068907 -10.001874 -9.980841 -9.971127 -9.912571 -1.131179 -1.042252 -0.966932 -0.859686 -0.778220 -0.719928 -0.636662 -0.619245 -0.548151 -0.501600 -0.498608 -0.483977 -0.444369 -0.441602 -0.427072 -0.416932 -0.403369 -0.380546 -0.365932 -0.349544 -0.327843 -0.324458 -0.318828 -0.315805 -0.287973 -0.265486 -0.235741 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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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13243 0.85925 0.95433 0.89707 1.00198 1.18392 1.22335 0.18198 0.37525 0.44440 1.13257 0.85910 0.98226 0.85070 1.28421 1.05104 1.03065 0.42920 0.20227 0.37129 1.13281 0.85875 1.00802 0.91012 0.99148 1.00432 1.27698 0.18405 0.31838 0.39801 1.16079 0.82924 0.99265 0.88191 0.89595 0.79221 0.89938 0.02752 0.19164 0.21886 1.16050 0.82954 0.96123 0.76148 0.94127 0.86217 0.88160 0.18626 0.20043 0.19354 1.17446 0.81418 0.75325 0.61016 0.70899 0.94314 0.91661 0.05798 0.16835 0.11674 1.17437 0.81385 0.73755 0.69437 0.87398 0.92907 0.81507 0.07522 0.15555 0.07840 1.17459 0.81410 0.80544 0.21137 0.84196 0.85255 0.75850 0.03499 0.04762 0.16407 1.17422 0.81442 0.72761 0.67731 0.90741 0.93437 0.88044 0.18267 0.21642 0.14341 1.17456 0.81391 0.77940 0.31848 0.87424 0.81932 0.84028 0.14182 0.17488 0.18313 0.51496 0.25029 0.51027 0.24955 0.49613 0.19702 0.50592 0.26781 0.50786 0.23837 0.50809 0.26058 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C H H H H H H -0.253955 -0.193281 -0.082935 0.109855 0.021956 -0.263858 -0.347417 0.294785 -0.658283 -0.120018 0.234749 0.240182 0.306847 0.226271 0.253768 0.231335 0.00000 1.93278120e+00 1.01599088e+00 3.58027033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9126 2.5824 0.9100 5.6241 -56.1899 -60.8201 -60.7621 -4.2745 -2.6269 -4.0701 3.0675 -1.5627 -1.5047 -4.2745 -2.6269 -4.0701 47.4243 10.8306 26.9131 -11.1181 6.2599 24.8280 10.2093 1.8447 5.1199 7.5374 -1616.9666 -241.7861 -391.9267 19.7315 -54.1235 49.3542 -59.8600 -49.3429 -67.9553 -313.5979 -377.6744 -102.4783 -35.3956 -12.5934 10.5901 0 -528.5471739 7.305E-9 6.839E-5 2.2805745,-1.1618544,-1.1187201,-3.1779826,-1.9530124,-3.0260373 C01 [X(C5H6N2O3)] 1.9327812 1.0159909 0.358027 @ -0.000209341 -0.000062099 -0.000048444 -0.000041444 -0.000010602 0.000014325 0.000079856 0.000045291 0.000013217 -0.000068723 -0.000096264 0.000038650 -0.000038919 -0.000034618 -0.000022477 0.000121278 -0.000049319 0.000005868 -0.000103082 0.000114969 -0.000076414 0.000268729 0.000080023 0.000068255 -0.000039755 0.000027069 0.000042262 0.000057196 0.000054673 0.000008521 -0.000017145 -0.000002909 0.000000975 -0.000016652 0.000003361 0.000000795 -0.000000756 -0.000054719 -0.000016330 0.000003594 -0.000008769 -0.000000840 0.000003099 -0.000010067 -0.000020900 0.000002065 0.000003979 -0.000007461 136.0651 AuxInfo=1/0/N:9,6,10,7,8,5,4,2,3,1/CRV:3.2,5.3,6.1,7.2,8.1,9.1/rA:16OO1O1N2N1CCC3CC2HHHHHH/rB:;;s3;;s1;s4;s1s2s7;s6;s5s7;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000230278 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0651 0 1 AuxInfo=1/0/N:9,6,10,7,8,5,4,2,3,1/CRV:3.2,5.3,6.1,7.2,8.1,9.1/rA:16OO1O1N2N1CCC3CC2HHHHHH/rB:;;s3;;s1;s4;s1s2s7;s6;s5s7;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17831.inp" -scrdir="/scratch/" chk=000230278-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 000230278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 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 (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| 0.000278 0.000076 0.006342 0.002652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.478489e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.9791571552 112 264 112 37 37 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:9,6,10,7,8,5,4,2,3,1/CRV:3.2,5.3,6.1,7.2,8.1,9.1/rA:16OO1O1N2N1CCC3CC2HHHHHH/rB:;;s3;;s1;s4;s1s2s7;s6;s5s7;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 2.345093 0.000000 4.203968 3.919385 0.000000 3.073855 3.337230 1.236669 0.000000 4.783474 3.753680 3.401586 3.594506 0.000000 1.504231 2.805737 5.428123 4.359478 6.007736 0.000000 2.365431 2.472370 2.466328 1.684987 2.640463 3.776289 0.000000 1.385046 1.248419 3.414356 2.537758 3.591065 2.457380 1.527410 0.000000 2.494206 3.350256 6.540546 5.501966 6.385063 1.529694 4.523882 3.213954 0.000000 3.637493 2.939512 2.757818 2.607445 1.193447 4.930362 1.448937 2.512530 5.433722 0.000000 2.055353 3.796568 5.841752 4.704017 6.814583 1.100853 4.382826 3.273727 2.199446 5.678350 0.000000 2.126039 2.507805 5.323219 4.407335 6.083764 1.103981 4.022547 2.583439 2.192741 5.070932 1.810355 0.000000 2.406636 3.311008 3.108442 2.170135 3.253843 3.902784 1.104022 2.164415 4.565999 2.148202 4.327976 4.414856 0.000000 3.446297 4.168751 7.458954 6.430970 7.416334 2.163575 5.567042 4.191290 1.105522 6.482783 2.538258 2.552695 5.637068 0.000000 2.806107 2.871988 6.445165 5.534087 5.827010 2.183676 4.366974 3.038035 1.102624 5.013348 3.113353 2.519582 4.575742 1.787073 0.000000 2.728782 4.018238 6.853163 5.747884 6.538191 2.183707 4.661947 3.610421 1.103291 5.581344 2.551213 3.109476 4.450324 1.788457 1.797428 0.000000 C5H6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:9,6,10,7,8,5,4,2,3,1/CRV:3.2,5.3,6.1,7.2,8.1,9.1/rA:16OO1O1N2N1CCC3CC2HHHHHH/rB:;;s3;;s1;s4;s1s2s7;s6;s5s7;s6;s6;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;; 2.4643165 0.7400025 0.6364002 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= 2628 NPrTT= 13758 LenC2= 2465 LenP2D= 8870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.26D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -528.280938266273 -528.239024063366 0.041914202908 -527.299687341352 0.939336722014 -528.257769037045 -0.958081695693 -528.499652826420 -0.241883789375 -528.515729039173 -0.016076212754 -528.541772674579 -0.026043635406 -528.545813374255 -0.004040699676 -528.547040542121 -0.001227167866 -528.547137634194 -0.000097092073 -528.547142067021 -0.000004432827 -528.547143621736 -0.000001554715 -528.547170240657 -0.000026618922 -528.547170097037 0.000000143620 -528.547170298888 -0.000000201851 -528.547170310617 -0.000000011729 -528.547170324513 -0.000000013896 -528.547170325191 -0.000000000678 -528.547170325359 -0.000000000167 -528.547170325375 -0.000000000016 -528.547170325372 0.000000000002 -528.547170325 21 5.262151337935e+02 -2.215157866152e+03 6.714164048783e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21027066. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21016772. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.44D-15 1.96D-09 XBig12= 2.20D+02 8.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.44D-15 1.96D-09 XBig12= 2.02D+02 3.79D+00. 48 vectors produced by pass 2 Test12= 5.44D-15 1.96D-09 XBig12= 1.16D+00 1.82D-01. 48 vectors produced by pass 3 Test12= 5.44D-15 1.96D-09 XBig12= 1.35D-03 4.94D-03. 35 vectors produced by pass 4 Test12= 5.44D-15 1.96D-09 XBig12= 1.47D-07 5.12D-05. 9 vectors produced by pass 5 Test12= 5.44D-15 1.96D-09 XBig12= 1.27D-11 4.86D-07. 2 vectors produced by pass 6 Test12= 5.44D-15 1.96D-09 XBig12= 6.14D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 238 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.628 0.875 77.553 3.945 2.627 56.473 191.520 -3.702 172.219 19.929 21.023 116.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345.500S Thu Jan 4 14:40:03 2018 -18.88545 -18.83913 -18.79698 -14.16999 -14.04107 -10.06891 -10.00188 -9.98084 -9.97113 -9.91257 -1.13118 -1.04225 -0.96693 -0.85969 -0.77822 -0.71993 -0.63666 -0.61925 -0.54815 -0.50160 -0.49861 -0.48398 -0.44437 -0.44160 -0.42707 -0.41693 -0.40337 -0.38055 -0.36593 -0.34954 -0.32784 -0.32446 -0.31883 -0.31580 -0.28798 -0.26549 -0.23574 -0.18837 -0.09993 -0.05150 -0.03946 0.02462 0.07145 0.07966 0.08598 0.09039 0.12149 0.12842 0.13503 0.15048 0.15715 0.17264 0.17897 0.20906 0.22243 0.22770 0.24188 0.24896 0.26464 0.27780 0.29706 0.31163 0.32492 0.34884 0.35604 0.38828 0.40356 0.41442 0.43632 0.45328 0.47568 0.48549 0.50466 0.52615 0.54329 0.58472 0.61127 0.62530 0.63737 0.68035 0.71508 0.74456 0.77551 0.78402 0.81046 0.84790 0.85428 0.88079 0.92152 0.97058 0.99847 1.05743 1.06839 1.07536 1.09645 1.17913 1.22713 1.30401 1.36100 1.52007 1.64750 1.70217 22.31853 22.46272 22.48827 22.59209 22.61028 31.25716 31.45958 41.36811 41.47329 41.50982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C H H H H H H -0.253943 -0.193272 -0.082941 0.109883 0.021926 -0.263806 -0.347437 0.294712 -0.658269 -0.119975 0.234744 0.240166 0.306855 0.226260 0.253775 0.231323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N C C C C C -0.253943 -0.193272 -0.082941 0.109883 0.021926 0.211104 -0.040582 0.294712 0.053089 -0.119975 0.00000 -1.85264237e+00 -8.73627753e-01 -8.36999266e-01 1.07627620e+02 8.74709839e-01 7.75534012e+01 3.94500320e+00 2.62747475e+00 5.64729542e+01 -6.1636 -0.0010 -0.0008 -0.0008 2.6836 6.4257 35.5538 53.9769 76.7120 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 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 35.5222 53.9748 76.7017 91.2642 132.3849 136.9998 204.0828 220.3521 279.4984 326.1344 338.3785 408.3121 455.7995 495.0229 666.5475 680.8447 724.4326 796.1713 813.0080 874.9471 996.3934 1048.2333 1081.5543 1096.0522 1116.3497 1158.5651 1276.1935 1285.8220 1354.5381 1394.9428 1458.1695 1464.1924 1483.9606 1489.8272 1638.2656 2196.1810 2997.2839 3035.5812 3061.6302 3092.9465 3100.2037 3127.1565 4.9603 5.3551 5.1397 5.9367 7.1533 5.7062 1.5620 4.7589 2.5839 9.3578 5.7434 6.9405 4.8753 7.7409 12.2883 4.7968 8.2114 2.0594 1.7632 5.2930 2.5001 2.9749 1.2491 2.1579 2.6524 1.6679 1.1201 2.0400 1.2853 1.2251 1.0998 1.0435 1.0661 9.8416 9.4419 12.5213 1.0361 1.0604 1.0840 1.0975 1.1027 1.1067 0.0037 0.0092 0.0178 0.0291 0.0739 0.0631 0.0383 0.1361 0.1189 0.5864 0.3875 0.6817 0.5968 1.1176 3.2166 1.3101 2.5390 0.7691 0.6867 2.3873 1.4624 1.9259 0.8609 1.5274 1.9475 1.3191 1.0748 1.9872 1.3895 1.4045 1.3778 1.3181 1.3833 12.8702 14.9306 35.5824 5.4843 5.7568 5.9865 6.1860 6.2442 6.3767 0.0579 0.1296 1.8559 0.5351 0.2965 3.0605 3.8894 4.1923 14.6107 44.2556 26.9885 11.1546 2.0418 75.7002 37.0295 16.8846 0.2626 2.4721 2.4271 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