Gaussian 09 GINC-KIMIK2024 CBGUSER 000295870 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.08589999999992 0 1 AuxInfo=1/0/N:13,11,12,7,8,10,9,6,5,2,4,3,1/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:23OO1O1O1NNCC3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s2s5s7;s3s5s6;s1s4s7;s5;s1;s12;s7;s6;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28257.inp" -scrdir="/scratch/" chk=000295870.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 000295870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 10 12 8 9 10 8 9 11 7 9 15 8 10 14 16 17 18 13 19 20 21 22 23 1.3595 1.4722 1.2001 1.2028 1.2059 1.4148 1.4424 1.4754 1.487 1.432 1.0225 1.556 1.5265 1.1281 1.1051 1.1063 1.1046 1.511 1.104 1.1063 1.0973 1.1 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 8 8 9 7 7 9 6 6 6 8 8 10 2 2 5 3 3 5 1 1 4 5 5 5 16 16 17 1 1 1 13 13 19 12 12 12 21 21 22 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 9 11 11 9 15 15 8 10 14 10 14 14 5 7 7 5 6 6 4 7 7 16 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 118.0915 112.8394 124.2849 122.8098 109.9845 117.1884 118.2475 104.4249 112.3788 109.2348 111.6186 109.1228 109.8907 126.5683 128.1412 105.2883 126.4235 126.8626 106.6112 124.7203 108.261 126.9695 110.0769 109.8701 110.752 108.979 108.5968 108.5215 109.5521 108.3547 100.0854 113.1956 113.5428 111.1973 111.5119 111.5543 111.7094 107.4803 107.3361 106.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 12 12 10 10 10 9 9 11 11 8 8 11 11 8 8 8 9 9 9 9 9 9 15 15 15 7 7 15 15 6 6 10 10 14 14 6 6 8 8 14 14 1 1 1 19 19 19 20 20 20 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 4 7 13 19 20 2 7 2 7 3 6 3 6 16 17 18 16 17 18 8 10 14 8 10 14 3 5 3 5 2 5 2 5 2 5 1 4 1 4 1 4 21 22 23 21 22 23 21 22 23 -6.4276 175.9742 -75.8477 48.0841 164.5684 179.2428 -0.2456 2.129 -177.3595 178.0341 -5.459 -4.8031 171.7037 -36.0999 -156.118 84.0048 147.0651 27.047 -92.8302 -9.1403 112.0116 -125.7561 -147.9882 -26.8363 95.396 -174.3791 9.1341 -36.0217 147.4915 -173.8935 5.5841 64.4515 -116.0709 -57.2001 122.2775 149.9958 -27.5333 -93.0707 89.4002 28.1358 -149.3933 -168.0724 -47.8846 71.8174 70.8808 -168.9314 -49.2294 -57.1292 63.0585 -177.2394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4496 LenP2D= 15469. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.44D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00178 0.00379 0.00522 0.00643 0.00702 0.01019 0.01229 0.02168 0.02649 0.04170 0.04265 0.05057 0.05189 0.05578 0.05692 0.05700 0.05880 0.06954 0.07535 0.07639 0.11611 0.12244 0.13750 0.14982 0.15792 0.15854 0.15995 0.16023 0.16125 0.17860 0.20562 0.21968 0.23892 0.24709 0.24878 0.24962 0.25034 0.25340 0.26541 0.27001 0.29778 0.31068 0.31328 0.31647 0.33033 0.33074 0.33119 0.33246 0.33279 0.33660 0.33933 0.34072 0.35061 0.36177 0.37364 0.38034 0.41153 0.44009 0.51392 0.82048 1.01370 1.04050 RFO step: Lambda=-4.26374483D-08. 1 2 0.00094829 0.00000063 0.00000082 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.60979 2.83976 2.36566 2.36447 2.36195 2.63313 2.72174 2.76795 2.75553 2.62569 1.92367 2.96164 2.91041 2.08778 2.08431 2.08182 2.08454 2.89063 2.08669 2.08049 2.08942 2.08416 2.08402 2.03899 1.96640 2.17580 2.14096 1.98009 2.16707 2.10899 1.78424 1.97900 1.98309 1.93342 1.88898 1.89159 2.21817 2.21902 1.84599 2.18984 2.24718 1.84608 2.19371 1.90302 2.18646 1.92665 1.87649 1.92874 1.91664 1.89757 1.91782 1.92504 1.89011 1.80046 1.95262 1.96139 1.92721 1.91051 1.93413 1.93875 1.89263 1.88723 1.89940 -0.11723 3.02370 -1.45217 0.68992 2.73275 3.14103 0.00082 -0.00802 3.13495 3.11839 -0.03626 -0.01591 3.11263 -1.03790 -3.12829 1.06187 2.09551 0.00512 -2.08791 -0.05834 2.02362 -2.08939 -2.95301 -0.87104 1.29913 -3.09487 0.06035 -0.19106 2.96416 -3.10746 0.03276 1.06198 -2.08099 -1.00951 2.13070 2.73921 -0.40304 -1.54970 1.59122 0.52021 -2.62205 -3.03879 -0.95213 1.16155 1.13937 -3.05715 -0.94347 -1.04030 1.04636 -3.12314 0.00012 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00003 -0.00003 -0.00003 -0.00002 0.00000 -0.00003 -0.00005 0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00007 0.00002 -0.00001 -0.00005 0.00028 -0.00014 -0.00009 -0.00004 0.00006 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00005 -0.00017 0.00019 0.00008 -0.00005 -0.00009 -0.00005 0.00004 0.00003 -0.00001 0.00001 -0.00002 0.00006 0.00001 -0.00005 0.00004 -0.00002 -0.00004 0.00016 0.00026 -0.00062 -0.00064 -0.00063 0.00027 0.00027 0.00038 0.00037 -0.00020 -0.00016 -0.00030 -0.00027 0.00175 0.00174 0.00184 0.00187 0.00185 0.00196 0.00017 0.00052 0.00034 -0.00026 0.00009 -0.00009 0.00001 -0.00003 0.00042 0.00038 -0.00027 -0.00026 -0.00040 -0.00040 -0.00038 -0.00037 0.00023 0.00033 0.00044 0.00053 0.00038 0.00048 -0.00044 -0.00034 -0.00042 -0.00045 -0.00035 -0.00043 -0.00042 -0.00033 -0.00040 0.00018 -0.00009 0.00002 -0.00001 0.00000 0.00004 -0.00006 -0.00004 0.00006 0.00005 0.00001 -0.00007 -0.00012 0.00001 -0.00003 0.00008 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00001 -0.00002 0.00003 0.00000 -0.00005 -0.00007 -0.00003 -0.00002 -0.00002 0.00024 -0.00009 -0.00007 -0.00009 0.00005 0.00004 0.00002 -0.00002 0.00000 -0.00006 -0.00004 0.00009 -0.00004 0.00016 -0.00006 0.00002 -0.00007 -0.00001 0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00003 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00005 0.00007 -0.00003 -0.00005 -0.00006 -0.00024 -0.00005 -0.00008 0.00011 0.00007 0.00009 -0.00009 -0.00006 0.00004 -0.00006 -0.00011 0.00022 0.00011 0.00006 0.00006 0.00032 0.00020 0.00062 0.00088 0.00075 -0.00007 -0.00010 -0.00060 -0.00063 0.00018 0.00000 0.00010 -0.00008 0.00010 -0.00008 0.00020 0.00022 0.00031 0.00033 0.00030 0.00032 -0.00039 -0.00035 -0.00035 -0.00040 -0.00037 -0.00037 -0.00034 -0.00030 -0.00030 0.00023 -0.00010 0.00001 -0.00003 0.00004 0.00005 -0.00003 -0.00006 0.00003 0.00003 0.00001 -0.00009 -0.00017 0.00004 -0.00004 0.00007 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00006 -0.00001 -0.00005 0.00006 0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00007 0.00052 -0.00023 -0.00016 -0.00013 0.00011 0.00003 0.00003 -0.00001 -0.00002 -0.00007 -0.00006 0.00013 0.00001 -0.00001 0.00013 0.00010 -0.00013 -0.00010 -0.00003 0.00006 0.00006 -0.00005 0.00002 -0.00005 0.00004 0.00003 -0.00008 0.00007 -0.00003 -0.00004 0.00021 0.00033 -0.00065 -0.00069 -0.00069 0.00004 0.00021 0.00031 0.00048 -0.00013 -0.00007 -0.00039 -0.00033 0.00180 0.00168 0.00173 0.00209 0.00197 0.00202 0.00024 0.00084 0.00054 0.00036 0.00097 0.00066 -0.00006 -0.00012 -0.00019 -0.00025 -0.00009 -0.00026 -0.00030 -0.00048 -0.00027 -0.00045 0.00043 0.00055 0.00075 0.00087 0.00068 0.00080 -0.00083 -0.00069 -0.00077 -0.00085 -0.00072 -0.00079 -0.00076 -0.00063 -0.00071 2.61002 2.83967 2.36566 2.36443 2.36199 2.63318 2.72171 2.76788 2.75556 2.62572 1.92368 2.96155 2.91023 2.08782 2.08427 2.08189 2.08457 2.89066 2.08670 2.08050 2.08941 2.08417 2.08405 2.03893 1.96639 2.17575 2.14102 1.98009 2.16703 2.10899 1.78423 1.97897 1.98301 1.93394 1.88875 1.89144 2.21804 2.21913 1.84602 2.18987 2.24716 1.84607 2.19364 1.90296 2.18659 1.92666 1.87648 1.92887 1.91675 1.89745 1.91772 1.92501 1.89017 1.80052 1.95258 1.96140 1.92716 1.91056 1.93417 1.93867 1.89270 1.88720 1.89937 -0.11702 3.02402 -1.45282 0.68923 2.73206 3.14107 0.00103 -0.00772 3.13543 3.11826 -0.03633 -0.01630 3.11230 -1.03610 -3.12662 1.06360 2.09760 0.00709 -2.08588 -0.05811 2.02446 -2.08885 -2.95265 -0.87008 1.29980 -3.09494 0.06023 -0.19125 2.96392 -3.10754 0.03250 1.06168 -2.08147 -1.00979 2.13025 2.73965 -0.40249 -1.54896 1.59209 0.52088 -2.62126 -3.03962 -0.95282 1.16078 1.13852 -3.05787 -0.94426 -1.04106 1.04574 -3.12384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000015 0.003960 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.146723e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 10 12 8 9 10 8 9 11 7 9 15 8 10 14 16 17 18 13 19 20 21 22 23 1.381 1.5027 1.2519 1.2512 1.2499 1.3934 1.4403 1.4647 1.4582 1.3895 1.018 1.5672 1.5401 1.1048 1.103 1.1017 1.1031 1.5297 1.1042 1.1009 1.1057 1.1029 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 8 8 9 7 7 9 6 6 6 8 8 10 2 2 5 3 3 5 1 1 4 5 5 5 16 16 17 1 1 1 13 13 19 12 12 12 21 21 22 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 9 11 11 9 15 15 8 10 14 10 14 14 5 7 7 5 6 6 4 7 7 16 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 116.8257 112.6662 124.6643 122.668 113.4506 124.1639 120.8364 102.2292 113.3886 113.6225 110.7766 108.2303 108.3804 127.0917 127.1408 105.7674 125.4686 128.7537 105.7728 125.6902 109.035 125.2749 110.389 107.5149 110.5085 109.8156 108.7229 109.8829 110.2966 108.2953 103.159 111.8771 112.3791 110.421 109.4644 110.8177 111.082 108.4399 108.1301 108.8277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 12 12 10 10 10 9 9 11 11 8 8 11 11 8 8 8 9 9 9 9 9 9 15 15 15 7 7 15 15 6 6 10 10 14 14 6 6 8 8 14 14 1 1 1 19 19 19 20 20 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 10 10 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 4 7 13 19 20 2 7 2 7 3 6 3 6 16 17 18 16 17 18 8 10 14 8 10 14 3 5 3 5 2 5 2 5 2 5 1 4 1 4 1 4 21 22 23 21 22 23 21 22 -6.7167 173.2451 -83.2032 39.5292 156.5748 179.9679 0.047 -0.4598 179.6193 178.6706 -2.0773 -0.9116 178.3405 -59.4672 -179.2379 60.8406 120.0639 0.2932 -119.6282 -3.3428 115.9449 -119.7131 -169.1948 -49.9072 74.4349 -177.3231 3.4579 -10.9469 169.8341 -178.0441 1.8768 60.8471 -119.2319 -57.8409 122.0801 156.9454 -23.0927 -88.7915 91.1704 29.8056 -150.2325 -174.1101 -54.5529 66.5521 65.2811 -175.1617 -54.0567 -59.6049 59.9523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13235 0.85929 0.95136 0.87791 0.98943 1.24394 1.20744 0.13016 0.45430 0.38517 1.13245 0.85921 0.97686 0.82235 1.21980 1.13380 1.05824 0.37218 0.23627 0.34775 1.13244 0.85924 0.97481 0.82296 1.08467 1.26577 1.06587 0.25670 0.38741 0.33392 1.13245 0.85920 0.97541 0.82807 1.30607 1.02839 1.07663 0.42981 0.34655 0.20728 1.15924 0.83103 0.82812 0.69348 0.99577 0.96213 1.11699 0.13379 0.11420 0.37603 1.15927 0.83105 0.82947 0.76080 0.95887 0.97421 1.14323 0.15844 0.17968 0.38272 1.17430 0.81399 0.72888 0.67513 0.83831 0.84083 0.94258 0.03696 0.04552 0.20724 1.17448 0.81409 0.78981 0.22838 0.83767 0.90517 0.76964 0.08067 0.07579 0.13209 1.17447 0.81441 0.79536 0.12338 0.86739 0.84588 0.79575 0.08164 0.16805 0.13264 1.17451 0.81395 0.80494 0.20783 0.87124 0.76306 0.85806 0.03482 0.15449 0.07983 1.17424 0.81446 0.73458 0.70119 0.88420 0.84995 0.95766 0.15125 0.12342 0.21096 1.17443 0.81418 0.75429 0.59531 0.69930 0.95427 0.93186 0.07434 0.11793 0.14484 1.17418 0.81440 0.72722 0.67433 0.93540 0.88555 0.91842 0.22290 0.14033 0.19125 0.49498 0.20901 0.48852 0.18396 0.50574 0.23906 0.50376 0.23426 0.50900 0.24289 0.51146 0.25742 0.51389 0.26003 0.50966 0.26325 0.50764 0.24700 0.50927 0.23698 -2.8079 0.1836 0.7486 2.9118 -69.7408 -76.3506 -79.3985 10.0861 2.5685 -6.5471 5.4225 -1.1873 -4.2352 10.0861 2.5685 -6.5471 -67.9474 -39.8932 21.2127 12.6022 27.8529 11.6862 7.7261 -3.0859 -2.6298 -0.8143 -2385.8109 -655.5143 -278.2109 53.0839 50.1428 -44.6068 -39.5474 -4.4332 -29.6928 -512.6978 -474.5118 -169.9827 -33.4650 -5.0446 -17.6899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:13,11,12,7,8,10,9,6,5,2,4,3,1/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:23OO1O1O1NNCC3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s2s5s7;s3s5s6;s1s4s7;s5;s1;s12;s7;s6;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.335587 0.000000 5.835660 4.709406 0.000000 2.341705 4.012193 4.624659 0.000000 4.404994 2.369101 2.394025 3.913187 0.000000 3.648656 3.577197 2.381738 2.896537 2.256757 0.000000 2.380472 2.528337 3.595583 2.481441 2.363167 1.458161 0.000000 3.202405 1.251851 3.552344 3.345120 1.393391 2.355970 1.567232 0.000000 4.650473 3.567375 1.251223 3.713088 1.440284 1.389454 2.381046 2.358539 0.000000 1.381042 3.146858 4.593859 1.249891 3.459564 2.506226 1.540120 2.557460 3.475210 0.000000 5.659669 2.988600 2.964720 5.147416 1.464734 3.661847 3.794111 2.531528 2.548980 4.789624 0.000000 1.502737 4.449266 7.034932 2.810687 5.649023 4.938720 3.789056 4.485132 5.904844 2.457358 6.811176 0.000000 2.488529 4.317859 7.429832 3.381518 5.781687 5.626587 4.441345 4.645732 6.312983 3.196254 6.693017 1.529653 0.000000 2.428730 2.846778 4.322980 3.288078 3.105625 2.153579 1.104805 2.181779 3.154315 2.160008 4.467273 3.925365 4.760461 0.000000 4.007037 4.538134 2.702152 2.999005 3.220672 1.017961 2.197633 3.341854 2.101630 2.854801 4.571073 5.175730 6.035166 2.718427 0.000000 5.731441 3.023791 3.714967 5.145988 2.118413 4.275215 4.218711 2.855876 3.270005 4.914244 1.102968 6.699084 6.344072 4.990102 5.174251 0.000000 6.444217 4.035864 2.488702 5.633616 2.080946 3.910434 4.407956 3.395125 2.578794 5.428199 1.101652 7.601453 7.553074 5.120687 4.676399 1.803882 0.000000 6.048268 3.037270 3.719303 5.912515 2.119999 4.259463 4.228246 2.866404 3.268901 5.363626 1.103094 7.266383 7.145944 4.671010 5.211262 1.792886 1.804729 0.000000 2.125874 5.161314 7.026228 2.501548 5.974520 4.977789 4.082570 4.976489 6.000886 2.595887 7.192179 1.104229 2.194978 4.346405 5.019498 7.091989 7.866910 7.772649 0.000000 2.055137 5.038523 7.850106 3.793469 6.422363 5.635541 4.423112 5.173025 6.688379 3.277347 7.604933 1.100949 2.198702 4.296163 5.841656 7.551743 8.434300 7.952382 1.811011 0.000000 3.442332 5.389261 8.445846 4.208513 6.858637 6.650965 5.505881 5.746979 7.359245 4.184552 7.736114 2.165526 1.105673 5.799979 6.988063 7.324144 8.583567 8.203539 2.564639 2.533553 0.000000 2.707697 3.851640 7.596712 4.033524 5.685346 5.833617 4.515702 4.454468 6.426159 3.565549 6.481113 2.180675 1.102892 4.711600 6.384703 6.121194 7.437279 6.779865 3.108244 2.554878 1.791737 0.000000 2.807477 4.106141 6.832237 2.919696 5.274323 5.280979 4.262694 4.321850 5.798827 3.022836 6.094617 2.183947 1.102814 4.824080 5.711519 5.649306 6.888710 6.668238 2.517199 3.113098 1.788176 1.793772 0.000000 1.5456101 0.4784781 0.4104959 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4492 LenP2D= 15422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -681.985570960561 -681.664716950943 0.320854009618 -682.234182427818 -0.569465476874 -682.332690961100 -0.098508533283 -682.340781185413 -0.008090224313 -682.344544159882 -0.003762974469 -682.345167624310 -0.000623464427 -682.345212093890 -0.000044469581 -682.345216323935 -0.000004230045 -682.345152989005 0.000063334930 -682.345152059021 0.000000929984 -682.345153363688 -0.000001304666 -682.345153359568 0.000000004120 -682.345153374195 -0.000000014628 -682.345153376034 -0.000000001839 -682.345153376097 -0.000000000063 -682.345153376117 -0.000000000020 -682.345153376 17 6.798644243652e+02 -3.251448222540e+03 1.062270194027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10471511e+00 7.22477694e-02 2.94509931e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000458678 0.005858165 0.018153620 -0.034746319 0.066494248 0.018829124 0.058079757 -0.022473412 -0.032941079 0.002616864 -0.024742567 -0.066679849 -0.001667965 -0.001327641 0.000683009 -0.004307759 0.024953132 -0.009945133 0.010993596 -0.014713159 0.017989953 0.042487699 -0.063909740 -0.021206531 -0.059702909 0.014436659 0.036980686 0.006486845 0.015999404 0.055190026 -0.000873428 -0.001193489 -0.001337485 -0.006557381 -0.003630741 0.009425943 -0.001298836 0.008901577 -0.009021025 -0.001619448 0.005836296 -0.014726369 0.005278324 -0.002611458 0.000344985 -0.001135278 -0.002690585 0.001479384 -0.002908776 -0.002245355 0.002497115 -0.000211572 -0.000023422 0.000253566 -0.002581733 0.000275039 -0.000961048 -0.004426190 -0.000831301 -0.006849652 -0.005331545 -0.001265067 -0.000568568 -0.000141549 0.000953153 0.004047596 0.001108926 -0.002049737 -0.001638264 0.066679849 0.021990398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -682.361495909134 -682.361507871322 -0.000011962188 -682.361507750774 0.000000120549 -682.361507922588 -0.000000171814 -682.361507941924 -0.000000019336 -682.361507944384 -0.000000002460 -682.361507944611 -0.000000000227 -682.361507944606 0.000000000005 -682.361507944628 -0.000000000022 -682.361507945 9 6.793701523776e+02 -3.239234491410e+03 1.056533868966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825971 -18.783289 -18.771380 -18.760806 -14.069051 -14.051867 -10.052787 -10.051077 -10.036449 -9.990787 -9.970647 -9.942707 -9.901817 -1.030305 -1.001484 -0.974901 -0.953775 -0.913793 -0.856129 -0.731237 -0.698824 -0.680308 -0.611930 -0.591616 -0.552928 -0.525259 -0.492189 -0.483686 -0.467059 -0.441899 -0.434513 -0.420245 -0.411541 -0.407113 -0.387523 -0.381412 -0.375351 -0.364464 -0.362580 -0.356662 -0.349959 -0.336432 -0.309721 -0.275889 -0.256481 -0.252769 -0.248768 -0.239947 -0.230008 -0.078873 -0.062081 -0.002735 0.034227 0.043263 0.077196 0.085524 0.091442 0.095841 0.103978 0.116807 0.131398 0.136219 0.143380 0.151732 0.160506 0.165549 0.173031 0.180527 0.188012 0.192700 0.200061 0.207551 0.223147 0.234470 0.247791 0.255282 0.262279 0.268286 0.285357 0.293741 0.297562 0.308523 0.318454 0.350753 0.356332 0.364034 0.369652 0.393447 0.407336 0.422246 0.432498 0.449729 0.467028 0.480376 0.488567 0.506223 0.523681 0.556883 0.579689 0.601421 0.630145 0.658919 0.691377 0.726637 0.736062 0.771078 0.791570 0.797647 0.805439 0.821750 0.828539 0.842217 0.847614 0.879926 0.891295 0.912326 0.922985 0.936588 0.954754 1.009565 1.016494 1.054636 1.059064 1.081079 1.081814 1.103614 1.112480 1.124789 1.154992 1.223906 1.306762 1.379073 1.441251 1.634740 1.638837 1.703887 1.720864 22.307121 22.376026 22.474896 22.486833 22.528441 22.581325 22.603242 31.431910 31.486948 41.484770 41.517835 41.522931 41.538808 29.115497 29.116986 29.117152 29.117593 22.044415 22.045209 15.956594 15.959158 15.956845 15.955981 15.959605 15.957591 15.956742 2.470279 2.237169 2.632769 2.809762 2.320526 2.056998 1.668087 1.676824 1.571022 1.790122 1.705413 1.560069 1.683061 1.356569 1.613138 1.481547 1.543623 1.522016 1.595434 1.783823 1.613664 2.364078 1.876955 1.438291 1.665522 1.470280 1.529773 1.506049 1.490346 1.753518 2.324640 2.359827 2.351927 2.136673 2.039528 2.426386 2.276938 2.332051 2.337961 2.292644 1.562436 1.561262 1.294073 1.455683 1.183533 1.807961 1.623686 1.578461 1.753524 1.437954 1.188088 1.165501 1.088217 1.554649 1.513704 1.314466 1.621583 1.551171 1.774900 1.991854 1.788859 1.379098 1.839210 1.488309 1.833604 1.966284 1.845865 2.063132 1.662677 1.943704 1.562605 2.341411 2.414294 1.899283 1.754875 2.401990 2.087243 1.712403 2.461438 2.236672 2.467997 2.910318 3.130613 3.147331 2.189843 2.036494 2.144824 2.421609 2.602536 2.546842 2.691898 2.477652 2.633975 2.712331 2.678995 2.707339 2.861178 2.666140 2.863077 2.817703 2.821705 2.804387 2.929417 2.812615 2.965391 2.804644 2.761619 2.896359 2.578108 2.580104 2.588776 2.749505 2.729650 2.665457 2.799838 2.780565 2.811023 3.268950 3.507005 3.944741 5.116884 5.039422 5.154218 5.321757 57.402162 57.400648 57.405874 57.400346 57.392337 57.391614 57.381083 80.072937 80.076677 105.849681 105.844073 105.845154 105.841187 6.793701523776D+02 PT1775.200S 2018-04-18T02:46:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C H H H H H H H H H H -0.231342 -0.158899 -0.183782 -0.189871 -0.210771 -0.377726 -0.303731 0.192208 0.201032 0.237276 -0.601888 -0.260740 -0.683992 0.296008 0.327524 0.255200 0.261983 0.248105 0.231127 0.226077 0.227088 0.245354 0.253759 0.00000 -14.05187 -10.05279 -10.05108 -10.03645 -9.99079 -9.97065 -9.94271 -9.90182 -1.03031 -1.00148 -0.97490 -0.95377 -0.91379 -0.85613 -0.73124 -0.69882 -0.68031 -0.61193 -0.59162 -0.55293 -0.52526 -0.49219 -0.48369 -0.46706 -0.44190 -0.43451 -0.42024 -0.41154 -0.40711 -0.38752 -0.38141 -0.37535 -0.36446 -0.36258 -0.35666 -0.34996 -0.33643 -0.30972 -0.27589 -0.25648 -0.25277 -0.24877 -0.23995 -0.23001 -0.07887 -0.06208 -0.00273 0.03423 0.04326 0.07720 0.08552 0.09144 0.09584 0.10398 0.11681 0.13140 0.13622 0.14338 0.15173 0.16051 0.16555 0.17303 0.18053 0.18801 0.19270 0.20006 0.20755 0.22315 0.23447 0.24779 0.25528 0.26228 0.26829 0.28536 0.29374 0.29756 0.30852 0.31845 0.35075 0.35633 0.36403 0.36965 0.39345 0.40734 0.42225 0.43250 0.44973 0.46703 0.48038 0.48857 0.50622 0.52368 0.55688 0.57969 0.60142 0.63015 0.65892 0.69138 0.72664 0.73606 0.77108 0.79157 0.79765 0.80544 0.82175 0.82854 0.84222 0.84761 0.87993 0.89129 0.91233 0.92299 0.93659 0.95475 1.00956 1.01649 1.05464 1.05906 1.08108 1.08181 1.10361 1.11248 1.12479 1.15499 1.22391 1.30676 1.37907 1.44125 1.63474 1.63884 1.70389 1.72086 22.30712 22.37603 22.47490 22.48683 22.52844 22.58132 22.60324 31.43191 31.48695 41.48477 41.51784 41.52293 41.53881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82597 -18.78329 -18.77138 -18.76081 -14.06905 -14.05187 -10.05279 -10.05108 -10.03645 -9.99079 -9.97065 -9.94271 -9.90182 -1.03031 -1.00148 -0.97490 -0.95377 -0.91379 -0.85613 -0.73124 -0.69882 -0.68031 -0.61193 -0.59162 -0.55293 -0.52526 -0.49219 -0.48369 -0.46706 -0.44190 -0.43451 -0.42024 -0.41154 -0.40711 -0.38752 -0.38141 -0.37535 -0.36446 -0.36258 -0.35666 -0.34996 -0.33643 -0.30972 -0.27589 -0.25648 -0.25277 -0.24877 -0.23995 -0.23001 -0.07887 -0.06208 -0.00273 0.03423 0.04326 0.07720 0.08552 0.09144 0.09584 0.10398 0.11681 0.13140 0.13622 0.14338 0.15173 0.16051 0.16555 0.17303 0.18053 0.18801 0.19270 0.20006 0.20755 0.22315 0.23447 0.24779 0.25528 0.26228 0.26829 0.28536 0.29374 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 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0.67834 0.92850 0.87441 0.91916 0.21073 0.13127 0.20015 0.50389 0.19839 0.48488 0.17347 0.50842 0.23950 0.50387 0.23040 0.50841 0.24184 0.51035 0.25323 0.51550 0.25511 0.50645 0.27466 0.50702 0.24951 0.50835 0.24381 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C H H H H H H H H H H -0.243247 -0.201507 -0.233521 -0.217772 -0.182636 -0.392919 -0.266424 0.193683 0.223525 0.259971 -0.601647 -0.261586 -0.658832 0.297715 0.341652 0.252080 0.265731 0.249747 0.236419 0.229382 0.218888 0.243465 0.247834 0.00000 -1.06594917e+00 -1.25851495e-01 5.25119775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7094 -0.3199 1.3347 3.0372 -70.7006 -75.6362 -79.4425 8.6190 3.5279 -8.2303 4.5592 -0.3765 -4.1827 8.6190 3.5279 -8.2303 -84.5979 -40.5583 23.1762 16.6265 27.9649 13.4631 7.2861 -1.5114 2.3479 -2.4366 -2441.3964 -661.0907 -272.3938 72.6988 64.6034 -35.4179 -40.9539 7.1201 -30.4466 -519.8341 -484.8536 -167.0078 -33.9574 0.7521 -12.0611 0 -682.3615079 4.153E-9 3.012E-5 3.3896628,-0.2798975,-3.1097653,6.4080441,2.6228908,-6.1190108 C01 [X(C7H10N2O4)] -1.0659492 -0.1258515 0.5251198 @ -0.000112960 0.000039758 0.000062617 0.000004365 0.000028119 0.000002518 -0.000020036 -0.000000950 -0.000002017 -0.000022295 0.000000286 -0.000018045 0.000029809 0.000000635 -0.000025557 -0.000005369 -0.000012507 0.000003273 -0.000041026 0.000041322 -0.000045040 -0.000004557 -0.000061318 0.000016723 0.000018280 0.000020770 -0.000004365 0.000140185 -0.000058834 -0.000032591 -0.000035672 -0.000012357 0.000007506 0.000048209 -0.000006908 0.000020067 -0.000022245 0.000014691 0.000006859 0.000000198 0.000000877 0.000002189 -0.000000786 -0.000002025 -0.000008300 0.000003964 0.000004944 0.000011596 0.000016197 -0.000008276 -0.000008062 0.000004605 0.000006618 -0.000005591 -0.000013090 0.000001640 0.000000110 0.000000353 -0.000001817 0.000004798 0.000004626 -0.000000346 0.000000317 0.000000637 0.000002598 0.000007115 0.000006609 0.000003078 0.000003881 176.08589999999992 AuxInfo=1/0/N:13,11,12,7,8,10,9,6,5,2,4,3,1/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:23OO1O1O1NNCC3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s2s5s7;s3s5s6;s1s4s7;s5;s1;s12;s7;s6;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000295870 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08589999999992 0 1 AuxInfo=1/0/N:13,11,12,7,8,10,9,6,5,2,4,3,1/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:23OO1O1O1NNCC3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s2s5s7;s3s5s6;s1s4s7;s5;s1;s12;s7;s6;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15370.inp" -scrdir="/scratch/" chk=000295870-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 000295870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000144 0.000043 0.099158 0.035869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.804346e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.9689410290 150 352 150 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:13,11,12,7,8,10,9,6,5,2,4,3,1/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:23OO1O1O1NNCC3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s2s5s7;s3s5s6;s1s4s7;s5;s1;s12;s7;s6;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.335587 0.000000 5.835661 4.709407 0.000000 2.341705 4.012192 4.624659 0.000000 4.404994 2.369101 2.394025 3.913187 0.000000 3.648657 3.577198 2.381738 2.896537 2.256756 0.000000 2.380473 2.528337 3.595583 2.481441 2.363166 1.458162 0.000000 3.202405 1.251851 3.552344 3.345120 1.393391 2.355971 1.567232 0.000000 4.650473 3.567375 1.251224 3.713088 1.440284 1.389454 2.381046 2.358540 0.000000 1.381042 3.146858 4.593860 1.249891 3.459564 2.506227 1.540121 2.557461 3.475210 0.000000 5.659669 2.988600 2.964721 5.147416 1.464735 3.661847 3.794111 2.531528 2.548980 4.789625 0.000000 1.502737 4.449266 7.034933 2.810687 5.649023 4.938720 3.789056 4.485132 5.904844 2.457358 6.811177 0.000000 2.488529 4.317859 7.429832 3.381518 5.781686 5.626587 4.441345 4.645732 6.312982 3.196254 6.693017 1.529653 0.000000 2.428730 2.846779 4.322981 3.288078 3.105625 2.153580 1.104806 2.181779 3.154316 2.160008 4.467274 3.925365 4.760461 0.000000 4.007037 4.538134 2.702152 2.999004 3.220672 1.017961 2.197633 3.341855 2.101631 2.854800 4.571073 5.175730 6.035166 2.718427 0.000000 5.731441 3.023791 3.714966 5.145988 2.118414 4.275215 4.218710 2.855876 3.270004 4.914245 1.102967 6.699085 6.344072 4.990102 5.174251 0.000000 6.444217 4.035864 2.488702 5.633617 2.080947 3.910434 4.407956 3.395126 2.578795 5.428200 1.101652 7.601454 7.553074 5.120688 4.676399 1.803881 0.000000 6.048269 3.037270 3.719303 5.912516 2.120000 4.259463 4.228246 2.866404 3.268901 5.363627 1.103094 7.266384 7.145944 4.671011 5.211262 1.792885 1.804729 0.000000 2.125874 5.161314 7.026229 2.501549 5.974520 4.977789 4.082571 4.976489 6.000886 2.595887 7.192179 1.104229 2.194977 4.346404 5.019498 7.091990 7.866911 7.772650 0.000000 2.055138 5.038523 7.850107 3.793469 6.422363 5.635542 4.423113 5.173026 6.688380 3.277348 7.604934 1.100949 2.198702 4.296164 5.841656 7.551744 8.434301 7.952383 1.811011 0.000000 3.442332 5.389261 8.445847 4.208513 6.858637 6.650965 5.505882 5.746979 7.359246 4.184552 7.736115 2.165526 1.105673 5.799979 6.988063 7.324145 8.583567 8.203540 2.564639 2.533554 0.000000 2.707696 3.851640 7.596712 4.033524 5.685346 5.833617 4.515702 4.454468 6.426159 3.565549 6.481113 2.180676 1.102892 4.711600 6.384703 6.121194 7.437279 6.779865 3.108244 2.554878 1.791738 0.000000 2.807477 4.106140 6.832237 2.919695 5.274322 5.280979 4.262694 4.321850 5.798826 3.022836 6.094616 2.183947 1.102814 4.824080 5.711518 5.649306 6.888710 6.668238 2.517199 3.113099 1.788177 1.793772 0.000000 C7H10N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:13,11,12,7,8,10,9,6,5,2,4,3,1/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:23OO1O1O1NNCC3C3C3CCCHHHHHHHHHH/rB:;;;;;s6;s2s5s7;s3s5s6;s1s4s7;s5;s1;s12;s7;s6;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5456101 0.4784781 0.4104959 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= 4851 NPrTT= 25056 LenC2= 4492 LenP2D= 15422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -681.984594784347 -681.512219330935 0.472375453412 -682.051963404369 -0.539744073434 -682.351080654059 -0.299117249690 -682.352522517734 -0.001441863675 -682.360216723648 -0.007694205914 -682.361315845888 -0.001099122240 -682.361447097457 -0.000131251568 -682.361469767085 -0.000022669628 -682.361475139743 -0.000005372659 -682.361473575539 0.000001564205 -682.361473577994 -0.000000002455 -682.361473778931 -0.000000200938 -682.361473812702 -0.000000033770 -682.361473837743 -0.000000025041 -682.361473839471 -0.000000001728 -682.361473839587 -0.000000000116 -682.361473839612 -0.000000000025 -682.361473839611 0.000000000001 -682.361473840 19 6.793702622662e+02 -3.239234562652e+03 1.056533885518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861807. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.87D-15 1.39D-09 XBig12= 1.73D+02 5.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.87D-15 1.39D-09 XBig12= 8.59D+01 2.16D+00. 69 vectors produced by pass 2 Test12= 6.87D-15 1.39D-09 XBig12= 3.07D-01 5.36D-02. 69 vectors produced by pass 3 Test12= 6.87D-15 1.39D-09 XBig12= 1.42D-04 1.36D-03. 51 vectors produced by pass 4 Test12= 6.87D-15 1.39D-09 XBig12= 2.72D-08 2.74D-05. 6 vectors produced by pass 5 Test12= 6.87D-15 1.39D-09 XBig12= 3.04D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.39D-09 XBig12= 8.39D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 335 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.827 6.520 96.939 -10.375 -3.190 73.652 208.802 33.787 181.778 -37.069 -26.777 141.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT865.200S 2018-04-18T02:49:49.000+02:00 -18.82596 -18.78329 -18.77139 -18.76081 -14.06905 -14.05187 -10.05278 -10.05108 -10.03645 -9.99079 -9.97064 -9.94271 -9.90181 -1.03030 -1.00149 -0.97490 -0.95377 -0.91379 -0.85613 -0.73123 -0.69882 -0.68031 -0.61193 -0.59162 -0.55293 -0.52526 -0.49219 -0.48369 -0.46706 -0.44189 -0.43451 -0.42024 -0.41154 -0.40711 -0.38753 -0.38141 -0.37535 -0.36446 -0.36258 -0.35666 -0.34996 -0.33643 -0.30972 -0.27588 -0.25648 -0.25277 -0.24877 -0.23995 -0.23001 -0.07887 -0.06208 -0.00274 0.03423 0.04327 0.07720 0.08552 0.09144 0.09585 0.10396 0.11681 0.13141 0.13622 0.14339 0.15176 0.16052 0.16556 0.17303 0.18053 0.18801 0.19269 0.20009 0.20756 0.22316 0.23447 0.24781 0.25529 0.26232 0.26830 0.28537 0.29375 0.29757 0.30854 0.31848 0.35072 0.35633 0.36405 0.36965 0.39345 0.40732 0.42226 0.43249 0.44975 0.46703 0.48039 0.48856 0.50622 0.52369 0.55687 0.57968 0.60143 0.63012 0.65891 0.69140 0.72664 0.73605 0.77109 0.79158 0.79765 0.80544 0.82175 0.82856 0.84222 0.84763 0.87993 0.89130 0.91234 0.92302 0.93659 0.95474 1.00957 1.01647 1.05463 1.05907 1.08109 1.08182 1.10362 1.11248 1.12480 1.15496 1.22391 1.30678 1.37905 1.44126 1.63474 1.63886 1.70390 1.72089 22.30712 22.37603 22.47491 22.48683 22.52845 22.58132 22.60325 31.43191 31.48695 41.48478 41.51784 41.52293 41.53880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C H H H H H H H H H H -0.243289 -0.201471 -0.233536 -0.217814 -0.182708 -0.393005 -0.266387 0.193637 0.223596 0.260072 -0.601641 -0.261486 -0.658751 0.297725 0.341650 0.252091 0.265735 0.249757 0.236399 0.229341 0.218861 0.243427 0.247797 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N C C C C C C C -0.243289 -0.201471 -0.233536 -0.217814 -0.182708 -0.051356 0.031338 0.193637 0.223596 0.260072 0.165943 0.204254 0.051334 0.00000 1.07779212e+00 -2.51116361e-03 -5.15762014e-01 1.29826746e+02 6.52041910e+00 9.69393503e+01 -1.03749168e+01 -3.19036194e+00 7.36518641e+01 -18.0218 -6.6366 -2.5583 -0.0004 0.0001 0.0003 18.3633 47.2607 55.4835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3155 47.2044 55.4787 72.8785 92.3084 123.9338 163.9519 185.5412 228.4768 256.4712 261.0571 300.4998 318.6481 362.4627 433.0923 467.1846 544.8897 580.4137 591.0171 673.6089 692.6813 709.5558 724.2848 779.7178 810.9880 839.9776 897.9958 947.7168 1004.7583 1058.9636 1096.1925 1106.8096 1132.5130 1137.8138 1158.2589 1180.6707 1221.4184 1250.6048 1273.7715 1307.0912 1351.2773 1368.1060 1375.3381 1393.2422 1440.5077 1458.5581 1461.6321 1472.6976 1483.2561 1484.8992 1644.3048 1662.4602 1728.7030 2996.7437 3003.4531 3032.8293 3035.7245 3092.1249 3096.1146 3099.8516 3121.5878 3125.1418 3611.7313 3.5560 3.7027 5.3438 4.1079 1.0880 4.6416 7.3799 1.4159 3.6164 2.5218 3.3214 5.6206 4.3720 8.5942 3.5519 1.2856 4.5671 9.5848 8.1634 5.2104 5.4288 7.3315 7.5098 3.4600 1.3786 5.1287 4.5463 2.6310 2.6309 4.0245 2.2334 2.2239 1.3108 3.2324 1.7044 2.4198 2.0200 2.8172 1.1229 1.7399 1.2989 4.6995 1.6165 1.2245 1.3110 1.0774 1.0583 1.0414 1.0529 1.0664 9.2207 11.3188 9.6652 1.0362 1.0329 1.0606 1.0838 1.0985 1.1025 1.1018 1.1019 1.1063 1.0800 0.0003 0.0049 0.0097 0.0129 0.0055 0.0420 0.1169 0.0287 0.1112 0.0977 0.1334 0.2990 0.2615 0.6652 0.3925 0.1653 0.7989 1.9024 1.6800 1.3929 1.5347 2.1748 2.3211 1.2394 0.5342 2.1320 2.1600 1.3923 1.5648 2.6590 1.5812 1.6052 0.9905 2.4656 1.3472 1.9874 1.7756 2.5960 1.0734 1.7514 1.3974 5.1825 1.8016 1.4005 1.6028 1.3505 1.3321 1.3307 1.3648 1.3853 14.6886 18.4312 17.0177 5.4827 5.4897 5.7480 5.8846 6.1882 6.2267 6.2378 6.3260 6.3662 8.3009 0.7706 1.2291 1.2991 1.6243 0.3056 2.6911 4.5361 3.1018 5.6435 1.6618 6.3938 0.8977 19.2020 23.6521 5.7324 157.5150 1.9759 7.8739 1.5246 17.3422 16.7964 34.4266 13.8717 2.3612 5.0307 8.2404 12.4747 45.6173 66.5978 40.5716 59.4482 98.3305 0.7459 281.9923 34.2445 37.3071 43.5388 58.0309 5.7166 43.4167 7.6742 136.9963 4.0895 25.2494 90.3956 19.5332 10.1299 18.3907 17.1428 14.6754 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