Gaussian 09 GINC-KIMIK2124 CBGUSER 000078581 EM64L-G09RevD.01 13-Jun-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 120.06569999999999 0 1 AuxInfo=1/0/N:7,9,5,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.1/rA:15OO1N2NC3C3CC3C3HHHHHH/rB:;;;s3;s1s5;s5;s2s4s6;s1s3;s7;s7;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17802.inp" -scrdir="/scratch/" chk=000078581.chk nprocshared=8 mem=31GB #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 000078581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 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 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 (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 3 4 4 4 5 5 6 7 7 7 9 6 9 8 5 9 8 14 15 6 7 8 10 11 12 13 1.3623 1.3611 1.2614 1.3715 1.3138 1.4079 1.015 1.0145 1.3727 1.47 1.4208 1.0947 1.0945 1.0946 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 14 3 3 6 1 1 5 5 5 5 10 10 11 2 2 4 1 1 3 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 14 15 15 6 7 7 5 8 8 10 11 12 11 12 12 4 6 6 3 13 13 103.5212 103.0875 121.9025 120.8963 117.2012 110.0222 120.8646 129.1131 107.9274 118.7886 133.284 111.1026 110.7183 110.7291 107.8582 107.8562 108.4602 118.3383 122.7195 118.9365 115.4416 116.4884 128.0699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 9 9 5 5 14 14 15 15 3 3 7 7 3 3 3 6 6 6 1 1 5 5 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 5 5 9 9 8 8 8 8 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 8 3 13 6 7 1 13 2 6 2 6 1 8 1 8 10 11 12 10 11 12 2 4 2 4 0.0056 179.953 -0.0098 -179.999 -0.0053 -179.9432 0.0095 179.9972 179.5157 0.3592 -0.4426 -179.5991 -0.0003 -179.937 179.9309 -0.0057 -0.3684 119.4598 -120.2013 179.7068 -60.465 59.8739 -179.0429 0.0747 0.8884 -179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2144 LenP2D= 8060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.44D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01158 0.01588 0.01589 0.01719 0.01797 0.02115 0.02297 0.02366 0.02575 0.04702 0.07479 0.07546 0.11584 0.15599 0.16003 0.16011 0.16036 0.16217 0.19923 0.23847 0.25010 0.25348 0.26864 0.28791 0.34295 0.34310 0.34418 0.35927 0.36398 0.37577 0.41121 0.43906 0.45221 0.45370 0.48062 0.49300 0.57209 0.60436 0.80176 RFO step: Lambda=-2.22391829D-06. 1 2 3 0.00137401 0.00000484 0.00000000 0.00000305 0.00000136 0.00000136 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 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 2.70196 2.66145 2.40227 2.69121 2.50041 2.61531 1.92615 1.92514 2.62849 2.82873 2.79178 2.08054 2.08622 2.08607 2.05196 1.80953 1.84922 2.11984 2.06573 2.09762 1.89523 2.12763 2.26033 1.88577 2.08162 2.31579 1.91260 1.93794 1.93800 1.91060 1.91138 1.85236 2.15501 2.11462 2.01353 1.98503 2.04286 2.25530 -0.00106 3.14135 0.00109 -3.14119 -0.00006 -3.14112 -0.00067 -3.14147 -3.13663 -0.00336 0.00388 3.13715 0.00072 3.14135 -3.14145 -0.00082 -0.00714 2.10566 -2.12095 3.13511 -1.03528 1.02129 3.13722 0.00375 -0.00332 -3.13680 -0.00024 0.00005 0.00018 0.00001 0.00023 0.00006 0.00001 0.00005 0.00046 -0.00005 -0.00011 0.00009 0.00003 0.00003 0.00000 0.00012 -0.00009 0.00009 -0.00005 -0.00004 0.00002 -0.00002 0.00001 -0.00007 0.00009 -0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00011 0.00013 -0.00001 0.00002 -0.00001 -0.00001 0.00006 0.00005 -0.00007 -0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00024 0.00016 -0.00018 0.00021 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00021 -0.00018 0.00019 -0.00020 -0.00058 -0.00092 0.00012 -0.00061 0.00081 -0.00027 -0.00009 0.00011 0.00059 0.00007 0.00003 0.00006 0.00001 0.00002 0.00001 0.00032 -0.00017 0.00032 -0.00061 0.00028 -0.00001 0.00073 -0.00071 -0.00012 0.00061 -0.00049 0.00011 -0.00014 -0.00018 0.00022 0.00020 -0.00022 0.00001 -0.00023 0.00023 -0.00001 0.00079 -0.00078 0.00103 0.00075 -0.00104 -0.00036 0.00009 -0.00026 0.00061 -0.00017 -0.00459 0.00279 -0.00323 0.00416 -0.00072 -0.00039 -0.00033 0.00000 0.00043 0.00070 0.00022 0.00000 0.00026 -0.00021 0.00435 -0.00284 0.00399 -0.00320 -0.00015 0.00052 0.00012 0.00038 -0.00029 0.00045 0.00010 -0.00002 0.00034 -0.00023 -0.00039 0.00016 0.00005 0.00003 -0.00002 0.00026 -0.00009 0.00026 0.00027 -0.00053 0.00021 -0.00065 0.00044 -0.00032 -0.00004 0.00037 -0.00022 0.00025 0.00026 -0.00045 -0.00039 0.00056 -0.00056 0.00067 -0.00011 -0.00005 -0.00047 0.00053 -0.00011 -0.00009 0.00011 -0.00001 -0.00002 0.00002 -0.00005 0.00008 -0.00038 0.00046 -0.00049 0.00035 0.00009 0.00006 0.00004 0.00000 -0.00043 -0.00097 0.00004 -0.00037 -0.00092 0.00010 0.00001 -0.00080 0.00005 -0.00076 -0.00073 -0.00040 0.00023 -0.00023 0.00051 0.00018 0.00001 0.00010 0.00094 -0.00016 -0.00036 0.00022 0.00006 0.00005 -0.00001 0.00058 -0.00026 0.00059 -0.00034 -0.00025 0.00020 0.00008 -0.00028 -0.00045 0.00057 -0.00012 -0.00011 0.00011 0.00008 -0.00023 -0.00019 0.00034 -0.00054 0.00045 0.00012 -0.00007 0.00032 -0.00026 0.00091 0.00066 -0.00093 -0.00036 0.00006 -0.00024 0.00056 -0.00009 -0.00497 0.00325 -0.00372 0.00450 -0.00063 -0.00033 -0.00030 0.00000 0.00001 -0.00028 0.00027 -0.00037 -0.00065 -0.00011 0.00436 -0.00365 0.00404 -0.00397 2.70123 2.66106 2.40251 2.69098 2.50092 2.61549 1.92616 1.92524 2.62943 2.82857 2.79143 2.08076 2.08628 2.08612 2.05194 1.81011 1.84896 2.12043 2.06539 2.09737 1.89543 2.12771 2.26005 1.88533 2.08219 2.31567 1.91249 1.93805 1.93808 1.91037 1.91119 1.85270 2.15446 2.11507 2.01366 1.98496 2.04318 2.25504 -0.00014 -3.14118 0.00016 -3.14155 0.00001 -3.14136 -0.00011 -3.14156 3.14159 -0.00011 0.00016 -3.14154 0.00009 3.14102 3.14144 -0.00082 -0.00713 2.10538 -2.12069 3.13474 -1.03593 1.02118 3.14159 0.00010 0.00071 -3.14077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000458 0.000111 0.006933 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.943143e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 4 4 4 5 5 6 7 7 7 9 6 9 8 5 9 8 14 15 6 7 8 10 11 12 13 1.4298 1.4084 1.2712 1.4241 1.3232 1.384 1.0193 1.0187 1.3909 1.4969 1.4773 1.101 1.104 1.1039 1.0858 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 5 8 8 14 3 3 6 1 1 5 5 5 5 10 10 11 2 2 4 1 1 3 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 14 15 15 6 7 7 5 8 8 10 11 12 11 12 12 4 6 6 3 13 13 103.6783 105.9525 121.458 118.3573 120.1846 108.5886 121.9042 129.5072 108.0467 119.2683 132.685 109.5841 111.0358 111.0395 109.4694 109.5142 106.1325 123.4727 121.1585 115.367 113.7339 117.0471 129.219 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 9 9 6 6 9 9 5 5 14 14 15 15 3 3 7 7 3 3 3 6 6 6 1 1 5 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 9 9 5 5 9 9 8 8 8 8 6 6 6 6 7 7 7 7 7 7 8 8 8 5 8 3 13 6 7 1 13 2 6 2 6 1 8 1 8 10 11 12 10 11 12 2 4 2 -0.0605 -180.0141 0.0624 -179.9769 -0.0032 -179.9729 -0.0382 -179.9931 180.2845 -0.1925 0.2222 -180.2548 0.0413 179.9863 180.008 -0.047 -0.4089 120.6455 -121.5217 179.6284 -59.3173 58.5155 179.7496 0.2146 -0.1905 -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 = -0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,9,5,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.1/rA:15OO1N2NC3C3CC3C3HHHHHH/rB:;;;s3;s1s5;s5;s2s4s6;s1s3;s7;s7;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.563040 0.000000 2.261595 4.345848 0.000000 2.758248 2.293272 4.622947 0.000000 2.211607 3.044401 1.371475 3.773510 0.000000 1.362253 2.355235 2.248196 2.436442 1.372692 0.000000 3.651397 3.172566 2.471955 4.660407 1.470043 2.567359 0.000000 2.395511 1.261396 3.650695 1.407856 2.564598 1.420772 3.275903 0.000000 1.361061 4.491728 1.313773 4.090283 2.103079 2.138977 3.511514 3.491272 0.000000 4.306203 4.266376 2.572488 5.680333 2.125569 3.436032 1.094657 4.321426 3.826650 0.000000 4.091738 2.996083 3.190155 4.702628 2.120682 2.919459 1.094476 3.331175 4.118239 1.769452 0.000000 4.091350 2.996606 3.194571 4.696271 2.120876 2.916322 1.094554 3.324480 4.121157 1.769493 1.776115 0.000000 2.080598 5.500105 2.154259 4.807410 3.165766 3.149298 4.533945 4.424351 1.079632 4.726043 5.146565 5.150461 0.000000 2.444985 3.217949 4.597932 1.014985 4.026798 2.659226 5.144946 2.126637 3.799611 6.082727 5.289878 5.283099 4.321919 0.000000 3.772591 2.538898 5.589626 1.014513 4.646963 3.363531 5.364794 2.116153 5.103170 6.427385 5.298059 5.292685 5.815941 1.732290 0.000000 2.7381538 1.5612561 1.0005825 -10.00311 -9.97634 -9.95849 -9.89135 -1.10110 -0.95685 -0.89533 -0.82575 -0.75000 -0.67302 -0.61228 -0.58361 -0.53704 -0.50657 -0.47029 -0.46278 -0.45299 -0.39982 -0.37875 -0.36857 -0.36713 -0.35685 -0.33620 -0.30517 -0.25831 -0.23750 -0.23045 -0.21267 -0.08950 -0.02802 0.05526 0.05615 0.08987 0.09312 0.10557 0.12194 0.13688 0.15172 0.18722 0.19357 0.19771 0.22113 0.22733 0.22927 0.24933 0.27260 0.28702 0.29932 0.30075 0.31669 0.32053 0.34231 0.37724 0.37963 0.40693 0.42625 0.45279 0.46490 0.48638 0.48904 0.51049 0.53060 0.57748 0.59189 0.60538 0.64373 0.71911 0.72782 0.74517 0.75411 0.78960 0.81178 0.84498 0.88726 0.90562 0.94537 0.96266 1.03096 1.06170 1.08553 1.10674 1.11840 1.15074 1.26748 1.33128 1.40158 1.66420 1.76239 22.29916 22.43078 22.56291 22.63274 22.68829 31.44425 31.49614 41.47940 41.55704 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 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 -18.86962 -18.73753 -14.02451 -14.02223 -10.01893 -10.00311 -9.97634 -9.95849 -9.89135 -1.10110 -0.95685 -0.89533 -0.82575 -0.75000 -0.67302 -0.61228 -0.58361 -0.53704 -0.50657 -0.47029 -0.46278 -0.45299 -0.39982 -0.37875 -0.36857 -0.36713 -0.35685 -0.33620 -0.30517 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13233 0.85926 0.95885 0.86667 1.08410 1.16735 1.20807 0.18877 0.28238 0.44534 1.13250 0.85921 0.97208 0.85981 1.26823 1.08172 1.03199 0.41538 0.25425 0.38171 1.15984 0.83018 0.90112 0.74742 1.11227 0.95207 0.85745 0.26641 -0.04423 0.28697 1.15913 0.83131 0.82420 0.73289 0.97729 0.97217 1.18720 0.21841 0.18336 0.55588 1.17434 0.81398 0.77421 0.32244 0.85553 0.95422 0.79103 0.04768 -0.06703 0.20733 1.17423 0.81388 0.77348 0.29703 0.95503 0.75199 0.92093 -0.00739 -0.01374 0.22533 1.17411 0.81434 0.72765 0.68910 0.96018 0.86612 0.94427 0.20998 0.13453 0.21882 1.17448 0.81399 0.79124 0.21186 0.90378 0.85294 0.76080 0.14684 0.02877 0.16074 1.17442 0.81404 0.79809 0.41462 0.76131 0.96805 0.83068 0.10191 0.11221 0.19244 0.50988 0.24657 0.50764 0.24177 0.50767 0.24224 0.51189 0.21735 0.49337 0.18130 0.48894 0.17322 0.1242 -3.3781 -0.0222 3.3805 -53.3865 -46.6787 -52.5927 -6.2521 -0.0423 -0.0334 -2.5005 4.2073 -1.7067 -6.2521 -0.0423 -0.0334 34.9371 -16.1326 0.0484 -12.7725 -34.7548 -0.0420 -1.4561 1.0591 -0.0384 -0.0169 -792.0500 -484.2659 -56.3910 -30.2974 0.0641 1.9321 0.0476 0.0723 0.0531 -194.4267 -160.1529 -95.6044 -0.2411 -0.1800 8.9657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,9,5,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.1/rA:15OO1N2NC3C3CC3C3HHHHHH/rB:;;;s3;s1s5;s5;s2s4s6;s1s3;s7;s7;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.672201 0.000000 2.287875 4.425652 0.000000 2.769301 2.339244 4.633132 0.000000 2.282828 3.078799 1.424128 3.774424 0.000000 1.429815 2.396249 2.285988 2.418634 1.390940 0.000000 3.752995 3.205302 2.553847 4.690761 1.496899 2.612389 0.000000 2.508460 1.271228 3.746439 1.383965 2.627468 1.477349 3.345535 0.000000 1.408379 4.624960 1.323160 4.143485 2.194239 2.231653 3.621798 3.638202 0.000000 4.379302 4.306089 2.624222 5.702085 2.134870 3.467126 1.100974 4.390584 3.895535 0.000000 4.203327 3.018037 3.285387 4.734575 2.155422 2.966898 1.103981 3.387307 4.244324 1.800319 0.000000 4.201650 3.002370 3.290330 4.723576 2.155408 2.962448 1.103901 3.377619 4.247262 1.800751 1.764827 0.000000 2.133870 5.644447 2.178692 4.879223 3.263723 3.251327 4.650062 4.582636 1.085849 4.801268 5.279928 5.283908 0.000000 2.371575 3.251642 4.536484 1.019275 3.975210 2.590966 5.129965 2.103956 3.775766 6.049872 5.283870 5.274922 4.325659 0.000000 3.787071 2.574194 5.608901 1.018741 4.653683 3.351550 5.399773 2.071837 5.161565 6.458388 5.333268 5.319559 5.889970 1.766613 0.000000 2.5946570 1.5223177 0.9651686 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= 101 101 102 102 102 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2140 LenP2D= 8009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.57D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -453.313318451907 -452.712412773384 0.600905678523 -453.207045561657 -0.494632788273 -453.483467814319 -0.276422252662 -453.489147814202 -0.005679999883 -453.509820530760 -0.020672716559 -453.511212621948 -0.001392091188 -453.511284718686 -0.000072096737 -453.511294230261 -0.000009511575 -453.511294900281 -0.000000670020 -453.511324159146 -0.000029258866 -453.511324204498 -0.000000045352 -453.511324280960 -0.000000076461 -453.511324314368 -0.000000033408 -453.511324318042 -0.000000003674 -453.511324318576 -0.000000000535 -453.511324318581 -0.000000000005 -453.511324318591 -0.000000000010 -453.511324318584 0.000000000008 -453.511324319 19 4.521979433442e+02 -1.938543740303e+03 5.940023614389e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14782501. IVT= 51220 IEndB= 51220 NGot= 4160749568 MDV= 4146898718 LenX= 4146898718 LenY= 4146887873 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.88472553e-02 -1.32905094e+00 -8.74108210e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 0.003882912 -0.037705566 -0.000092440 0.000107278 0.022319297 -0.000642659 -0.020697786 -0.010952604 0.000041626 -0.019433403 -0.004464650 -0.000551818 0.008802464 0.037692330 -0.000020348 0.010975048 0.015757420 -0.000606355 -0.000908425 0.012976964 -0.000175691 0.054509271 -0.007417872 0.001811566 -0.038211306 -0.035925391 0.000171081 -0.005415790 -0.001513496 -0.000005339 0.005780158 0.004326145 0.002440864 0.005778625 0.004320504 -0.002328227 -0.003251965 -0.003429170 0.000035368 -0.003602321 -0.004041565 -0.000119219 0.001685243 0.008057654 0.000041592 0.054509271 0.015609927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -453.524727452541 -453.524765921298 -0.000038468757 -453.524763697775 0.000002223523 -453.524766478776 -0.000002781001 -453.524766482253 -0.000000003477 -453.524766518845 -0.000000036592 -453.524766521105 -0.000000002260 -453.524766521203 -0.000000000099 -453.524766521209 -0.000000000006 -453.524766521 9 4.515442905634e+02 -1.921713733904e+03 5.860970071281e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14781566. IVT= 51220 IEndB= 51220 NGot= 4160749568 MDV= 4146898718 LenX= 4146898718 LenY= 4146887873 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= 5253 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 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 -18.859526 -18.744124 -14.031207 -14.025079 -10.025533 -10.004576 -9.979918 -9.964552 -9.898346 -1.054999 -0.954951 -0.870450 -0.838145 -0.736445 -0.661554 -0.604416 -0.568355 -0.533421 -0.506526 -0.465493 -0.448890 -0.437160 -0.397049 -0.369924 -0.368960 -0.364434 -0.360959 -0.338597 -0.294176 -0.250994 -0.240280 -0.233842 -0.218024 -0.090369 -0.031876 0.042044 0.043669 0.072131 0.082676 0.094703 0.110154 0.130874 0.148175 0.183963 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1.291478 1.583591 1.333010 2.177500 1.007035 2.011523 2.113948 1.408940 2.738745 2.196087 1.908721 3.107694 2.693658 2.006728 2.532877 2.184125 2.855056 2.042554 2.269333 2.136335 2.711464 2.741079 2.566889 2.522152 2.610001 2.745981 2.615644 2.664511 3.067377 3.033733 2.831865 2.915079 2.528126 3.080803 2.716118 2.642103 2.759334 2.600391 3.481626 3.893870 5.182781 5.349873 57.412656 57.399299 57.397670 57.395417 57.390198 80.074047 80.070149 105.844797 105.844458 4.515442905634D+02 PT361.600S 2017-06-13T09:08:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.193111 -0.256893 -0.069507 -0.641828 0.126261 0.109221 -0.739100 0.154560 -0.167764 0.243552 0.250586 0.250094 0.270757 0.325328 0.337843 0.00000 -10.00458 -9.97992 -9.96455 -9.89835 -1.05500 -0.95495 -0.87045 -0.83815 -0.73644 -0.66155 -0.60442 -0.56835 -0.53342 -0.50653 -0.46549 -0.44889 -0.43716 -0.39705 -0.36992 -0.36896 -0.36443 -0.36096 -0.33860 -0.29418 -0.25099 -0.24028 -0.23384 -0.21802 -0.09037 -0.03188 0.04204 0.04367 0.07213 0.08268 0.09470 0.11015 0.13087 0.14818 0.18396 0.18936 0.19093 0.19769 0.22711 0.23624 0.24770 0.27245 0.27424 0.29070 0.29961 0.30965 0.31613 0.32059 0.37214 0.38034 0.40453 0.42522 0.42545 0.44228 0.46891 0.48541 0.49634 0.52455 0.55533 0.58959 0.61171 0.62841 0.71415 0.73255 0.74058 0.75338 0.78623 0.80536 0.84098 0.88182 0.90230 0.95046 0.96279 1.01495 1.06853 1.07911 1.10540 1.12493 1.14884 1.25618 1.32800 1.38768 1.64654 1.74904 22.29729 22.41592 22.54291 22.61452 22.66755 31.43552 31.48742 41.47527 41.54962 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 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 -18.85953 -18.74412 -14.03121 -14.02508 -10.02553 -10.00458 -9.97992 -9.96455 -9.89835 -1.05500 -0.95495 -0.87045 -0.83815 -0.73644 -0.66155 -0.60442 -0.56835 -0.53342 -0.50653 -0.46549 -0.44889 -0.43716 -0.39705 -0.36992 -0.36896 -0.36443 -0.36096 -0.33860 -0.29418 -0.25099 -0.24028 -0.23384 -0.21802 -0.09037 -0.03188 0.04204 0.04367 0.07213 0.08268 0.09470 0.11015 0.13087 0.14818 0.18396 0.18936 0.19093 0.19769 0.22711 0.23624 0.24770 0.27245 0.27424 0.29070 0.29961 0.30965 0.31613 0.32059 0.37214 0.38034 0.40453 0.42522 0.42545 0.44228 0.46891 0.48541 0.49634 0.52455 0.55533 0.58959 0.61171 0.62841 0.71415 0.73255 0.74058 0.75338 0.78623 0.80536 0.84098 0.88182 0.90230 0.95046 0.96279 1.01495 1.06853 1.07911 1.10540 1.12493 1.14884 1.25618 1.32800 1.38768 1.64654 1.74904 22.29729 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-0.00014 0.02054 -0.00023 -0.00048 0.01261 0.06810 0.00914 0.00015 0.04162 -0.00024 -0.00038 0.02297 -0.00023 0.00004 0.02962 -0.62158 -0.74607 -0.94539 -0.55901 -1.25611 -0.46743 -0.15647 -0.56234 -0.04586 -0.46457 -0.37569 0.35120 -0.00588 -0.53103 -0.10462 0.00048 -0.14572 -0.00692 0.13332 0.12509 -0.59184 -0.61441 -0.01971 0.34531 0.17896 -0.13442 -0.32322 0.22072 0.00844 -0.08749 0.15447 0.16371 -0.00202 0.25562 -0.53200 0.00181 -0.29228 1.14642 0.59391 -0.05746 -1.80715 -0.32876 -0.87788 -0.23592 -0.84498 0.83388 1.02831 0.00237 0.27897 -0.36578 0.01315 0.71599 0.07620 0.62185 -0.14971 -0.21818 -0.24613 -0.02550 -0.00427 0.07690 0.02317 -0.00880 -0.03196 0.00713 0.00058 -0.02527 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13244 0.85920 0.95967 0.89715 1.05987 1.13578 1.21169 0.22133 0.31250 0.46183 1.13253 0.85918 0.97438 0.86294 1.27246 1.05966 1.03879 0.42160 0.25047 0.38700 1.15989 0.83020 0.89919 0.76593 1.10029 0.93979 0.85303 0.29042 -0.03275 0.29684 1.15912 0.83131 0.82561 0.72816 0.98616 0.97553 1.18122 0.21465 0.17989 0.54161 1.17445 0.81405 0.77103 0.36462 0.83503 0.93362 0.78159 0.03333 -0.07420 0.21405 1.17441 0.81392 0.76944 0.38518 0.93117 0.72441 0.89473 -0.01426 -0.01382 0.24013 1.17416 0.81436 0.72663 0.70578 0.95626 0.84972 0.94034 0.20934 0.13536 0.21988 1.17451 0.81404 0.79052 0.22490 0.88884 0.85568 0.75354 0.15273 0.02542 0.16301 1.17453 0.81409 0.79979 0.42538 0.74435 0.95464 0.81936 0.09511 0.09938 0.20232 0.50693 0.25169 0.50377 0.24583 0.50373 0.24543 0.50676 0.22483 0.48699 0.16965 0.48725 0.17371 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.251464 -0.259014 -0.102828 -0.623266 0.152442 0.094689 -0.731848 0.156796 -0.128942 0.241387 0.250405 0.250840 0.268411 0.343363 0.339031 0.00000 1.50817856e-01 -1.30832402e+00 8.21149348e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3833 -3.3254 0.0021 3.3475 -52.6411 -46.3995 -53.1409 -6.2716 -0.0168 0.0145 -1.9139 4.3277 -2.4138 -6.2716 -0.0168 0.0145 34.2196 -15.4498 0.0616 -14.7153 -36.5919 -0.0475 -1.1981 1.3058 0.0110 0.0730 -810.0669 -505.3831 -57.4322 -37.8152 -0.1230 -2.3032 0.3057 0.1515 0.3202 -199.6537 -163.8792 -100.3767 0.1643 -0.0028 6.2939 0 -453.5247665 9.827E-9 2.402E-4 -1.4229679,3.2175433,-1.7945754,-4.6627633,-0.0124902,0.0108095 C01 [X(C5H6N2O2)] 0.1508179 -1.308324 0.0008211 @ 0.000037791 0.000285234 0.000152218 0.000163707 0.000130445 0.000398613 -0.000155316 0.000241023 0.000029012 -0.000085840 -0.000035113 0.000239620 -0.000349744 0.000283910 0.000066242 0.000510880 -0.000599088 0.000193747 0.000159940 -0.000113248 -0.000008984 -0.000308322 -0.000007317 -0.001026171 0.000060249 -0.000220082 -0.000111279 -0.000079412 0.000034539 0.000002130 -0.000035863 0.000022703 0.000048139 -0.000015943 0.000008705 -0.000041330 -0.000002895 0.000002061 -0.000008182 0.000052499 -0.000041665 0.000046921 0.000048269 0.000007893 0.000019305 120.06569999999999 AuxInfo=1/0/N:7,9,5,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.1/rA:15OO1N2NC3C3CC3C3HHHHHH/rB:;;;s3;s1s5;s5;s2s4s6;s1s3;s7;s7;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000078581 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.06569999999999 0 1 AuxInfo=1/0/N:7,9,5,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.1/rA:15OO1N2NC3C3CC3C3HHHHHH/rB:;;;s3;s1s5;s5;s2s4s6;s1s3;s7;s7;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25852.inp" -scrdir="/scratch/" chk=000078581-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 000078581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 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 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 (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| 0.001026 0.000237 0.013745 0.004334 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.605168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 430.5477004981 102 240 102 33 33 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,9,5,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.1/rA:15OO1N2NC3C3CC3C3HHHHHH/rB:;;;s3;s1s5;s5;s2s4s6;s1s3;s7;s7;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.672200 0.000000 2.287875 4.425652 0.000000 2.769300 2.339244 4.633131 0.000000 2.282828 3.078799 1.424128 3.774423 0.000000 1.429815 2.396249 2.285987 2.418633 1.390939 0.000000 3.752995 3.205302 2.553847 4.690760 1.496899 2.612389 0.000000 2.508459 1.271228 3.746438 1.383964 2.627467 1.477348 3.345535 0.000000 1.408379 4.624960 1.323161 4.143484 2.194239 2.231653 3.621798 3.638201 0.000000 4.379302 4.306088 2.624222 5.702085 2.134870 3.467126 1.100975 4.390584 3.895535 0.000000 4.203326 3.018037 3.285387 4.734575 2.155422 2.966897 1.103980 3.387307 4.244325 1.800318 0.000000 4.201650 3.002370 3.290330 4.723576 2.155409 2.962448 1.103901 3.377619 4.247263 1.800752 1.764827 0.000000 2.133871 5.644447 2.178692 4.879223 3.263724 3.251328 4.650063 4.582635 1.085849 4.801268 5.279928 5.283909 0.000000 2.371575 3.251642 4.536484 1.019275 3.975210 2.590967 5.129965 2.103956 3.775767 6.049872 5.283870 5.274922 4.325660 0.000000 3.787070 2.574193 5.608900 1.018741 4.653682 3.351550 5.399773 2.071837 5.161565 6.458388 5.333267 5.319559 5.889970 1.766613 0.000000 C5H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.06569999999999 AuxInfo=1/0/N:7,9,5,6,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.1/rA:15OO1N2NC3C3CC3C3HHHHHH/rB:;;;s3;s1s5;s5;s2s4s6;s1s3;s7;s7;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;;; 2.5946570 1.5223181 0.9651688 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= 2211 NPrTT= 11532 LenC2= 2140 LenP2D= 8009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.57D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 102 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -453.333967584614 -452.716079148169 0.617888436445 -453.191872186294 -0.475793038125 -453.496105545622 -0.304233359328 -453.501077699822 -0.004972154201 -453.522876066904 -0.021798367081 -453.524639213984 -0.001763147080 -453.524767801478 -0.000128587494 -453.524779096391 -0.000011294913 -453.524780533952 -0.000001437561 -453.524758792111 0.000021741841 -453.524758793975 -0.000000001865 -453.524758884697 -0.000000090722 -453.524758909875 -0.000000025177 -453.524758916516 -0.000000006642 -453.524758917685 -0.000000001169 -453.524758917691 -0.000000000006 -453.524758917702 -0.000000000011 -453.524758917709 -0.000000000007 -453.524758918 19 4.515443826517e+02 -1.921713975615e+03 5.860971335476e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14781530. IVT= 51184 IEndB= 51184 NGot= 939524096 MDV= 925673282 LenX= 925673282 LenY= 925662437 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14773636. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.74D-15 2.08D-09 XBig12= 1.92D+02 1.01D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.74D-15 2.08D-09 XBig12= 1.02D+02 2.35D+00. 45 vectors produced by pass 2 Test12= 4.74D-15 2.08D-09 XBig12= 4.09D-01 9.13D-02. 45 vectors produced by pass 3 Test12= 4.74D-15 2.08D-09 XBig12= 3.33D-04 2.94D-03. 33 vectors produced by pass 4 Test12= 4.74D-15 2.08D-09 XBig12= 5.59D-08 3.25D-05. 7 vectors produced by pass 5 Test12= 4.74D-15 2.08D-09 XBig12= 4.04D-12 2.53D-07. 2 vectors produced by pass 6 Test12= 4.74D-15 2.08D-09 XBig12= 4.42D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 222 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.874 0.887 85.020 -0.007 0.014 36.181 176.418 1.829 180.487 -0.010 -0.037 53.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT292.900S 2017-06-13T09:10:28.000+02:00 -18.85952 -18.74412 -14.03121 -14.02508 -10.02553 -10.00458 -9.97991 -9.96455 -9.89835 -1.05500 -0.95495 -0.87045 -0.83814 -0.73644 -0.66155 -0.60442 -0.56835 -0.53342 -0.50652 -0.46549 -0.44889 -0.43716 -0.39705 -0.36993 -0.36896 -0.36443 -0.36096 -0.33860 -0.29418 -0.25099 -0.24028 -0.23384 -0.21802 -0.09037 -0.03187 0.04205 0.04367 0.07213 0.08268 0.09470 0.11016 0.13087 0.14817 0.18396 0.18935 0.19093 0.19770 0.22711 0.23623 0.24769 0.27244 0.27423 0.29070 0.29961 0.30966 0.31614 0.32060 0.37214 0.38036 0.40453 0.42523 0.42546 0.44229 0.46891 0.48541 0.49634 0.52456 0.55533 0.58959 0.61171 0.62840 0.71415 0.73256 0.74058 0.75338 0.78624 0.80535 0.84098 0.88184 0.90229 0.95047 0.96279 1.01495 1.06853 1.07906 1.10539 1.12493 1.14884 1.25618 1.32801 1.38768 1.64654 1.74904 22.29730 22.41593 22.54291 22.61452 22.66755 31.43552 31.48742 41.47527 41.54963 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C H H H H H H -0.251461 -0.259013 -0.102829 -0.623233 0.152467 0.094677 -0.731868 0.156784 -0.128955 0.241399 0.250408 0.250842 0.268407 0.343353 0.339021 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N C C C C C -0.251461 -0.259013 -0.102829 0.059142 0.152467 0.094677 0.010781 0.156784 0.139452 0.00000 2.11958893e-01 -1.29975646e+00 -5.89675035e-04 9.28735653e+01 8.86826742e-01 8.50198247e+01 -6.87260324e-03 1.39864006e-02 3.61806537e+01 -96.8763 -14.7307 -8.7574 -5.0946 -0.0009 -0.0008 -0.0007 74.6150 155.0674 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 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 -96.8664 74.6057 155.0659 168.7145 264.5309 303.2140 402.5745 484.6985 533.3592 552.9664 617.5892 633.1735 653.5086 670.3256 740.5077 784.8559 885.1963 928.7796 991.0206 1044.8560 1048.2109 1075.5065 1121.3233 1232.8306 1278.9596 1386.2749 1406.0746 1429.8833 1454.7739 1463.2194 1578.4298 1593.6181 1627.8246 3003.1962 3082.5458 3123.6948 3271.7497 3521.7094 3679.0105 1.0188 5.2084 4.4113 7.3700 3.6246 3.1781 6.7865 3.9674 1.4328 1.1819 2.3346 4.6313 4.3116 4.3932 7.0979 1.4943 10.6261 2.4499 6.7645 1.4974 2.0526 2.6914 3.5798 1.5651 3.5598 3.0515 1.5797 4.6464 1.0435 1.1046 1.9252 7.3737 2.4886 1.0372 1.0966 1.1006 1.1006 1.0447 1.1050 0.0056 0.0171 0.0625 0.1236 0.1494 0.1722 0.6480 0.5492 0.2401 0.2129 0.5246 1.0940 1.0849 1.1631 2.2932 0.5423 4.9057 1.2452 3.9143 0.9632 1.3288 1.8342 2.6520 1.4015 3.4308 3.4551 1.8401 5.5971 1.3012 1.3934 2.8261 11.0333 3.8853 5.5115 6.1394 6.3272 6.9411 7.6337 8.8124 0.2727 10.8277 9.9462 0.0754 7.7814 0.4929 0.9581 5.4610 4.0580 236.2964 89.1767 29.6936 3.5956 6.9533 7.9221 29.7559 20.1483 5.5303 28.4286 6.7668 13.7201 10.1667 14.6360 2.6267 49.1172 140.6891 47.2259 29.9451 16.0339 6.9843 113.8184 57.6483 315.9996 5.9623 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