Gaussian 09 GINC-KIMIK2024 CBGUSER 000290213 EM64L-G09RevD.01 9-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 144.08709999999996 0 1 AuxInfo=1/0/N:9,10,5,7,6,11,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.1/rA:21OO1NNC3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s1s5;s1s3s6;s5;s7;s2s4s6;s9;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3999.inp" -scrdir="/scratch/" chk=000290213.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 000290213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 7 8 11 8 18 19 11 20 21 6 7 9 8 11 10 12 13 14 15 16 17 1.4411 1.3895 1.2366 1.3671 1.0066 1.0285 1.3935 1.0011 1.008 1.4524 1.3698 1.4784 1.4001 1.4512 1.4657 1.1013 1.1003 1.0999 1.1012 1.1013 1.1033 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 7 8 8 18 11 11 20 6 6 7 5 5 8 1 1 5 1 1 3 5 5 5 12 12 13 7 7 7 15 15 16 2 2 4 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 18 19 19 20 21 21 7 9 9 8 11 11 5 10 10 3 6 6 12 13 14 13 14 14 15 16 17 16 17 17 4 6 6 104.9645 120.1557 116.3683 117.7277 123.206 118.97 117.0619 107.4654 126.803 125.7282 105.8073 133.3203 120.8438 110.2831 112.6097 137.107 116.6282 111.478 131.7874 111.1485 111.3494 112.0643 108.3244 106.8577 106.8606 111.6003 111.5541 111.238 107.9772 107.1506 107.088 118.0274 121.9227 120.047 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 8 8 7 7 18 18 19 19 20 20 21 21 7 7 9 9 6 6 9 9 6 6 6 7 7 7 5 5 11 11 5 5 8 8 1 1 1 5 5 5 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 5 10 3 6 1 6 1 6 2 6 2 6 8 11 8 11 1 10 1 10 12 13 14 12 13 14 1 3 1 3 2 4 2 4 15 16 17 15 16 17 -0.2578 179.8609 -176.2732 0.4216 -18.144 165.9823 -170.8394 13.287 173.0531 -7.5547 3.3573 -177.2506 0.2439 -177.7482 179.6007 1.6086 0.0081 179.8471 -179.3574 0.4816 -57.0936 63.7799 -176.586 122.1505 -116.976 2.6581 -0.4214 175.615 177.8772 -6.0864 172.3755 -6.9924 -5.3742 175.258 119.0333 -120.0828 -0.5799 -60.8031 60.0808 179.5837 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-06 105 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3572 LenP2D= 12722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.01D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.01144 0.01222 0.01417 0.01461 0.01585 0.01639 0.01740 0.01803 0.01966 0.02005 0.02091 0.04047 0.06044 0.07228 0.07278 0.07396 0.07614 0.12860 0.15996 0.16000 0.16000 0.16002 0.16009 0.16030 0.16042 0.16207 0.16690 0.23291 0.24957 0.25000 0.25033 0.25070 0.25836 0.29165 0.32029 0.33367 0.33532 0.33543 0.33596 0.33683 0.33851 0.35037 0.36245 0.36907 0.39755 0.40305 0.42710 0.45124 0.46431 0.46757 0.47917 0.48369 0.49370 0.51337 0.54151 0.78553 RFO step: Lambda=-3.16176728D-06. 1 2 3 0.00241288 0.00000492 0.00000000 0.00003762 0.00003745 0.00003745 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.73837 2.62624 2.44210 2.57120 1.91924 1.95093 2.62408 1.92034 1.92423 2.77621 2.60711 2.85041 2.65950 2.75952 2.82886 2.09422 2.09370 2.08448 2.09064 2.09041 2.08397 1.85722 2.12977 1.97994 2.17344 2.14413 2.04900 2.09006 1.87759 2.22900 2.17659 1.84974 2.34395 2.08948 1.90715 2.00980 2.36623 2.09086 1.93306 2.25926 1.95173 1.95109 1.93647 1.88690 1.86557 1.86782 1.95871 1.95752 1.90979 1.87889 1.87772 1.87775 2.08370 2.11702 2.08246 0.00143 -3.13798 -3.14001 -0.00214 -0.00973 3.13638 3.14074 0.00366 -3.13693 0.00341 0.00263 -3.14021 -0.00105 3.13655 3.14130 -0.00428 -0.00022 3.13855 3.14064 -0.00378 -1.05594 1.06257 -3.13706 2.08654 -2.07814 0.00541 0.00200 3.13941 -3.13630 0.00111 -3.13663 0.00623 0.00054 -3.13978 2.06763 -2.09778 -0.01543 -1.07102 1.04676 3.12910 0.00008 0.00011 0.00039 0.00015 0.00015 -0.00009 -0.00021 0.00014 0.00017 0.00011 0.00002 0.00025 0.00023 0.00055 0.00024 0.00000 0.00012 0.00005 0.00002 0.00003 0.00003 0.00004 -0.00007 0.00011 -0.00004 -0.00015 -0.00001 0.00016 0.00007 0.00002 -0.00009 -0.00006 -0.00019 0.00025 -0.00002 0.00011 -0.00010 -0.00025 -0.00003 0.00028 -0.00007 0.00005 -0.00009 0.00001 0.00012 -0.00002 -0.00002 0.00001 -0.00012 0.00000 0.00007 0.00007 0.00008 0.00035 -0.00043 -0.00007 -0.00006 0.00006 0.00011 0.00006 0.00000 -0.00009 -0.00015 -0.00006 -0.00002 -0.00004 0.00000 0.00007 0.00008 0.00004 0.00005 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00006 -0.00011 -0.00006 -0.00013 -0.00007 -0.00006 -0.00010 -0.00004 -0.00008 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00018 -0.00001 0.00013 0.00003 -0.00005 0.00043 0.00014 -0.00010 -0.00019 -0.00017 -0.00003 -0.00011 0.00021 -0.00036 -0.00007 -0.00006 -0.00017 -0.00009 -0.00007 -0.00007 -0.00007 0.00008 0.00024 -0.00007 0.00043 0.00005 0.00018 -0.00021 0.00001 -0.00009 0.00008 0.00002 -0.00048 0.00047 0.00002 -0.00006 0.00003 0.00004 -0.00013 0.00010 0.00007 -0.00005 0.00018 -0.00011 -0.00024 0.00013 -0.00007 0.00001 0.00028 0.00006 -0.00013 -0.00015 -0.00023 -0.00003 0.00032 -0.00111 -0.00113 0.00195 0.00197 -0.00140 -0.00142 -0.00085 -0.00087 0.00012 0.00078 0.00039 0.00104 0.00128 -0.00040 0.00143 -0.00025 -0.00011 -0.00009 -0.00026 -0.00023 0.00069 0.00057 0.00082 0.00086 0.00074 0.00099 -0.00203 -0.00201 -0.00065 -0.00063 0.00077 0.00010 -0.00109 -0.00176 0.00024 0.00027 0.00027 0.00022 0.00025 0.00025 0.00051 0.00017 -0.00027 0.00015 0.00020 -0.00073 -0.00031 0.00028 0.00040 0.00047 -0.00007 0.00039 0.00007 0.00131 0.00042 0.00006 0.00037 0.00021 0.00013 0.00014 0.00011 0.00024 -0.00030 0.00104 -0.00067 -0.00040 -0.00023 0.00063 0.00031 -0.00010 -0.00021 -0.00012 -0.00014 0.00027 -0.00037 0.00036 0.00000 -0.00074 -0.00006 0.00081 -0.00030 0.00012 -0.00034 0.00012 0.00082 -0.00038 0.00011 0.00013 -0.00065 -0.00021 0.00028 0.00037 0.00050 0.00121 -0.00171 -0.00063 -0.00063 -0.00148 0.00067 0.00795 0.00534 -0.00037 -0.00298 -0.00191 -0.00095 -0.00203 -0.00108 0.00006 0.00262 -0.00078 0.00178 0.00035 0.00034 0.00116 0.00115 -0.00254 -0.00252 -0.00315 -0.00352 -0.00349 -0.00412 -0.00047 0.00195 -0.00258 -0.00016 -0.00247 -0.00344 0.00036 -0.00061 -0.00135 -0.00145 -0.00134 -0.00135 -0.00144 -0.00133 0.00032 0.00016 -0.00015 0.00018 0.00015 -0.00030 -0.00016 0.00018 0.00022 0.00030 -0.00010 0.00028 0.00028 0.00095 0.00035 0.00000 0.00020 0.00012 0.00006 0.00007 0.00004 0.00032 -0.00027 0.00076 -0.00046 -0.00036 -0.00005 0.00042 0.00032 -0.00019 -0.00013 -0.00010 -0.00062 0.00073 -0.00034 0.00030 0.00004 -0.00071 -0.00020 0.00091 -0.00022 0.00007 -0.00016 0.00001 0.00058 -0.00025 0.00004 0.00014 -0.00038 -0.00015 0.00014 0.00022 0.00025 0.00116 -0.00141 -0.00174 -0.00176 0.00047 0.00264 0.00654 0.00392 -0.00123 -0.00385 -0.00178 -0.00017 -0.00164 -0.00003 0.00134 0.00222 0.00065 0.00153 0.00024 0.00026 0.00090 0.00092 -0.00186 -0.00195 -0.00233 -0.00265 -0.00275 -0.00313 -0.00250 -0.00006 -0.00322 -0.00079 -0.00170 -0.00334 -0.00073 -0.00237 -0.00111 -0.00117 -0.00107 -0.00113 -0.00119 -0.00108 2.73869 2.62640 2.44195 2.57138 1.91939 1.95063 2.62392 1.92052 1.92445 2.77651 2.60701 2.85069 2.65978 2.76047 2.82921 2.09422 2.09390 2.08459 2.09070 2.09048 2.08401 1.85754 2.12950 1.98070 2.17299 2.14376 2.04894 2.09047 1.87792 2.22881 2.17646 1.84964 2.34333 2.09021 1.90681 2.01010 2.36627 2.09015 1.93286 2.26017 1.95151 1.95117 1.93631 1.88691 1.86615 1.86757 1.95876 1.95766 1.90941 1.87874 1.87786 1.87797 2.08395 2.11818 2.08105 -0.00031 -3.13974 -3.13953 0.00050 -0.00318 3.14030 3.13952 -0.00019 -3.13872 0.00324 0.00099 -3.14025 0.00029 3.13877 -3.14123 -0.00275 0.00001 3.13880 3.14154 -0.00286 -1.05779 1.06062 -3.13939 2.08389 -2.08088 0.00228 -0.00049 3.13935 -3.13952 0.00032 -3.13834 0.00289 -0.00018 3.14104 2.06652 -2.09895 -0.01650 -1.07215 1.04557 3.12802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000551 0.000133 0.007658 0.002412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.166814e-06 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 10 7 8 11 8 18 19 11 20 21 6 7 9 8 11 10 12 13 14 15 16 17 1.4491 1.3897 1.2923 1.3606 1.0156 1.0324 1.3886 1.0162 1.0183 1.4691 1.3796 1.5084 1.4073 1.4603 1.497 1.1082 1.1079 1.1031 1.1063 1.1062 1.1028 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 8 8 18 11 11 20 6 6 7 5 5 8 1 1 5 1 1 3 5 5 5 12 12 13 7 7 7 15 15 16 2 2 4 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 18 19 19 20 21 21 7 9 9 8 11 11 5 10 10 3 6 6 12 13 14 13 14 14 15 16 17 16 17 17 4 6 6 106.4111 122.0267 113.4421 124.5291 122.8494 117.399 119.7516 107.5782 127.7124 124.7094 105.9826 134.2986 119.7185 109.2718 115.1529 135.5751 119.7975 110.7562 129.4459 111.8259 111.7895 110.9516 108.1113 106.8895 107.0184 112.226 112.1576 109.4228 107.6526 107.5855 107.5873 119.3872 121.2964 119.3164 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004 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 8 8 7 7 18 18 19 19 20 20 21 21 7 7 9 9 6 6 9 9 6 6 6 7 7 7 5 5 11 11 5 5 8 8 1 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 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 5 10 3 6 1 6 1 6 2 6 2 6 8 11 8 11 1 10 1 10 12 13 14 12 13 14 1 3 1 3 2 4 2 4 15 16 17 15 16 0.082 -179.7929 -179.9091 -0.1225 -0.5572 179.7012 179.9513 0.2097 -179.733 0.1954 0.1505 -179.9211 -0.0603 179.7111 -180.0167 -0.2453 -0.0128 179.8255 179.9453 -0.2165 -60.5007 60.8809 -179.7404 119.5499 -119.0685 0.3101 0.1147 179.8749 -179.6968 0.0633 -179.7158 0.3571 0.0311 180.104 118.4665 -120.1939 -0.8843 -61.3648 59.9748 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 0 144.08709999999996 AuxInfo=1/0/N:9,10,5,7,6,11,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.1/rA:21OO1NNC3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s1s5;s1s3s6;s5;s7;s2s4s6;s9;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.193941 0.000000 2.345709 2.833030 0.000000 4.766449 2.256189 4.450100 0.000000 2.306847 3.746522 3.627549 3.151962 0.000000 2.305505 2.352234 2.525886 2.464311 1.452428 0.000000 1.441063 4.586708 3.530540 4.443404 1.369783 2.275978 0.000000 1.389464 2.828973 1.367109 3.742729 2.275434 1.400069 2.245294 0.000000 3.738881 4.557153 5.037383 3.179356 1.478414 2.620685 2.535173 3.714953 0.000000 2.418449 6.050776 4.746471 5.790908 2.639363 3.737701 1.465676 3.584742 3.313095 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0.03597 -0.03197 -0.00082 -0.01350 -0.02919 0.06938 -0.05344 -0.02638 -0.01159 0.00320 -0.00003 -0.00004 0.00001 0.00021 0.00006 0.00001 -0.00013 -0.00018 -0.00005 -0.00005 -0.00019 0.00127 0.02684 -0.01225 0.11655 -0.03148 0.02045 0.01338 -0.03771 -0.10374 -0.06018 0.01177 0.11780 0.08895 -0.15913 -0.10784 -0.01574 0.00836 -0.00163 -0.00152 -0.06552 0.02311 -0.00823 0.03651 -0.04546 -0.00237 -0.00012 -0.00080 -0.00811 -0.01013 0.00089 -0.00500 -0.00321 -0.05616 -0.03297 -0.03812 0.01002 0.08237 0.08934 -0.02421 -0.04610 -0.03838 -0.03235 -0.00052 0.03650 0.02142 0.01700 0.04633 0.07879 0.00178 0.00490 0.01658 0.02433 -0.00474 -0.01988 0.01512 0.09808 0.03352 -0.02546 0.04811 0.01720 -0.13359 0.04031 0.00834 -0.02754 0.00701 -0.01365 -0.04852 -0.00473 -0.19731 0.03340 0.07057 -0.01780 -0.07286 -0.00064 0.00838 0.01783 -0.03980 -0.04183 0.04394 0.05281 -0.00762 0.19988 -0.09367 -0.35538 -0.03895 -0.27484 -0.10060 0.18422 0.02359 0.61645 0.39880 0.53430 -0.05985 0.11669 0.21852 0.01348 0.11135 0.39023 0.10160 -0.36376 0.28385 0.19458 0.20372 0.07747 -0.76490 -0.09456 0.08207 0.08541 0.00994 0.00531 0.00331 0.00350 -0.00228 0.00633 -0.00231 -0.01083 -0.00569 0.00331 0.00114 -0.00014 0.00003 -0.00022 0.00065 0.00103 -0.00088 0.00059 -0.00042 0.00056 0.00021 0.00094 0.00070 0.01338 0.00417 0.00325 -0.00796 0.00908 0.01207 -0.01139 -0.03459 -0.02744 0.01095 0.04759 0.04286 -0.10669 -0.06167 -0.00956 0.01453 -0.00172 -0.00310 -0.05867 0.03858 -0.00912 0.03530 -0.06107 -0.00015 0.00232 -0.00431 -0.00052 -0.02152 0.00180 -0.01359 -0.01876 -0.34473 -0.35679 -0.34364 0.03478 0.94460 1.11613 -0.31142 -0.58197 -0.73687 -0.53241 0.01874 -0.31664 0.22415 0.29389 0.05358 1.00492 -0.21354 -0.12234 0.34961 -0.16454 -0.04776 -0.38488 0.24736 0.37111 0.57159 -0.00939 0.02740 -0.05482 -0.27568 0.47129 -0.01479 -0.08444 -0.04641 -0.00211 -0.31276 -0.02597 -0.35608 -0.23993 0.12857 -0.00317 0.07651 0.16326 0.10706 0.05282 -0.18143 0.01004 0.01842 0.49112 0.94803 0.14039 -0.27671 1.44862 -0.26867 1.20267 0.12822 -1.10090 -0.03907 -0.67642 -1.39759 -0.41872 0.02850 0.24726 -0.51962 -0.13549 0.02553 0.31806 -0.05004 0.02375 -0.00797 0.26533 0.46784 -0.49290 0.35025 0.41236 -0.26301 0.00546 -0.03190 0.00253 0.06684 -0.02552 -0.00638 -0.00530 0.04204 -0.03667 -0.00069 0.01165 -0.01675 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13240 0.85926 0.95799 0.88851 1.05492 1.12057 1.24671 0.23822 0.31077 0.46671 1.13239 0.85935 0.96085 0.84871 1.19752 1.16040 1.06607 0.35335 0.33109 0.40035 1.15906 0.83131 0.82171 0.74628 1.00957 0.95350 1.19412 0.21603 0.16384 0.52726 1.15911 0.83128 0.82477 0.72950 0.99090 0.97188 1.19115 0.21606 0.18177 0.55521 1.17425 0.81396 0.74365 0.37712 0.89671 0.90847 0.83097 -0.08520 -0.10752 0.22359 1.17412 0.81406 0.73672 0.41685 0.89816 0.87406 0.91984 -0.01441 -0.05184 0.29072 1.17439 0.81400 0.76189 0.34042 0.94092 0.70063 0.90073 -0.07624 -0.01105 0.23521 1.17441 0.81402 0.77778 0.25822 0.75476 0.92628 0.83723 0.04724 0.03174 0.17329 1.17414 0.81431 0.72158 0.72447 0.94039 0.88721 0.92762 0.28234 0.16124 0.21181 1.17412 0.81435 0.72397 0.70091 0.88218 0.94835 0.93371 0.15862 0.25946 0.21303 1.17448 0.81391 0.79007 0.21329 0.92194 0.84111 0.75334 0.13147 0.05192 0.15530 0.51007 0.24812 0.51267 0.26162 0.51177 0.24484 0.50951 0.25477 0.50931 0.25457 0.50545 0.23878 0.49712 0.19056 0.47036 0.15883 0.50420 0.17162 0.49491 0.17974 1.9703 -2.0121 0.0093 2.8162 -65.2669 -50.0227 -67.9738 3.9339 1.3150 2.4337 -4.1791 11.0651 -6.8860 3.9339 1.3150 2.4337 13.2782 33.9412 -0.1439 -19.1642 -22.2943 -4.2753 -0.9778 2.8038 3.1410 -2.0153 -1340.8336 -694.9579 -82.6173 93.4400 18.9992 22.9234 26.9794 7.4620 5.6607 -333.5508 -251.4764 -165.4689 3.3300 5.3251 1.9892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:9,10,5,7,6,11,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.1/rA:21OO1NNC3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s1s5;s1s3s6;s5;s7;s2s4s6;s9;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.203182 0.000000 2.379500 2.726077 0.000000 4.758397 2.315042 4.389221 0.000000 2.307133 3.823291 3.637200 3.170217 0.000000 2.301803 2.400633 2.503024 2.458929 1.469109 0.000000 1.449084 4.650647 3.568749 4.467064 1.379622 2.299100 0.000000 1.389747 2.831718 1.360622 3.738040 2.297276 1.407346 2.273583 0.000000 3.765865 4.691376 5.074981 3.243773 1.508374 2.672916 2.558991 3.769296 0.000000 2.486916 6.147186 4.844730 5.833599 2.663482 3.789500 1.496967 3.656028 3.313177 0.000000 3.671176 1.292302 3.003617 1.388605 2.699489 1.460276 3.743496 2.480046 3.414850 5.220453 0.000000 4.383259 4.735142 5.451196 3.057930 2.178597 3.029620 3.289029 4.224477 1.108212 4.065515 3.474329 0.000000 4.380732 4.735573 5.451303 3.062117 2.177935 3.031202 3.285812 4.224811 1.107939 4.061972 3.475919 1.794169 0.000000 4.094892 5.728270 5.789222 4.344118 2.163754 3.557306 2.690399 4.435694 1.103058 2.903065 4.471062 1.776278 1.777538 0.000000 3.233828 6.654274 5.516241 6.146158 3.073711 4.297535 2.172036 4.309778 3.415661 1.106318 5.665327 3.934822 4.322499 2.827905 0.000000 3.243937 6.653744 5.527168 6.137451 3.065766 4.296756 2.171099 4.317632 3.396601 1.106196 5.661679 4.304203 3.913997 2.805027 1.786010 0.000000 2.494498 6.576174 4.833669 6.600842 3.484166 4.350026 2.134241 3.853724 4.350617 1.102790 5.810280 5.083720 5.074709 4.004013 1.782498 1.782420 0.000000 2.612724 3.686354 1.015616 5.402047 4.359521 3.405429 3.999569 2.085286 5.848714 5.071522 4.017994 6.276191 6.277158 6.453499 5.772536 5.788893 4.834632 0.000000 3.270681 1.946882 1.032388 3.977905 4.037756 2.669141 4.277118 2.008668 5.342056 5.658037 2.620859 5.601273 5.602884 6.191801 6.287854 6.296950 5.761660 1.812717 0.000000 4.864465 3.247245 4.972155 1.016201 2.892190 2.687772 4.267869 4.084768 2.520098 5.488127 2.119373 2.256176 2.266328 3.581178 5.705357 5.694650 6.372471 5.959227 4.726923 0.000000 5.665540 2.501206 4.984051 1.018259 4.185770 3.369978 5.467260 4.540939 4.203279 6.848412 2.065536 3.922986 3.925761 5.293202 7.155393 7.146013 7.598402 5.995871 4.392829 1.759685 0.000000 1.6303132 0.9427264 0.6019204 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3569 LenP2D= 12667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.06D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -531.772566527091 -531.738141107688 0.034425419402 -531.954161630584 -0.216020522896 -531.931464833683 0.022696796901 -532.019948354101 -0.088483520417 -532.043691136120 -0.023742782019 -532.044553092371 -0.000861956251 -532.044736018488 -0.000182926117 -532.044740930603 -0.000004912115 -532.044741446023 -0.000000515420 -532.044734613092 0.000006832930 -532.044734680640 -0.000000067547 -532.044734683193 -0.000000002554 -532.044734720301 -0.000000037107 -532.044734723910 -0.000000003610 -532.044734724008 -0.000000000098 -532.044734724021 -0.000000000012 -532.044734724017 0.000000000004 -532.044734724 18 5.300556052444e+02 -2.482441343815e+03 8.009176175230e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.75194622e-01 -7.91618319e-01 3.66093593e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008572345 -0.004982771 -0.000994983 -0.041208122 0.055011887 0.005544695 -0.014841579 -0.001899341 0.005637761 0.007275358 -0.000317127 -0.000924155 0.003279331 0.007351274 -0.000234493 0.003384157 0.003201267 -0.000638379 0.000029834 0.009905373 -0.000077067 -0.003908563 0.011731856 -0.001867920 0.002794358 -0.013077073 0.002077790 0.017862807 -0.006973830 0.000359551 0.020293771 -0.043093667 -0.003970669 -0.002208502 -0.002566281 0.002392588 -0.002124411 -0.003646408 -0.003894732 0.002250544 -0.000250853 -0.000322906 0.003310730 -0.002605780 0.002019762 0.003000731 -0.002594853 -0.001791879 -0.002557400 0.000196033 0.000022267 0.008986780 0.007953897 -0.000338068 0.002274100 -0.006299082 -0.002714599 0.010673829 -0.010796630 -0.001821387 -0.009995407 0.003752109 0.001536823 0.055011887 0.011945926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -532.053547667890 -532.053637909228 -0.000090241338 -532.053635636082 0.000002273146 -532.053638632369 -0.000002996287 -532.053622202012 0.000016430357 -532.053621891683 0.000000310329 -532.053622361929 -0.000000470246 -532.053622360752 0.000000001177 -532.053622380939 -0.000000020187 -532.053622381183 -0.000000000244 -532.053622381206 -0.000000000023 -532.053622381217 -0.000000000011 -532.053622381 12 5.295733567086e+02 -2.472512666414e+03 7.962696186022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.818035 -18.717915 -14.009615 -14.008509 -9.995823 -9.995233 -9.946047 -9.911924 -9.906756 -9.902345 -9.896726 -1.010685 -0.925755 -0.838460 -0.812024 -0.743181 -0.696921 -0.658324 -0.606454 -0.575710 -0.533708 -0.506923 -0.483679 -0.455257 -0.445175 -0.431691 -0.410023 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15.958041 15.956281 15.956718 15.954875 15.956293 15.956141 15.952692 2.459204 2.427027 2.005033 2.164126 1.707779 1.606868 1.509762 1.633414 1.835306 1.545161 1.617951 1.464341 1.528282 1.592645 1.539938 1.200169 1.517768 1.051301 1.093435 1.314317 1.780532 1.433094 1.491096 2.132178 1.936784 1.676840 1.525254 2.030032 2.376216 1.573889 2.088011 1.828546 1.336269 1.844953 1.526857 1.877584 1.219884 1.227543 1.190184 1.124755 1.770269 1.363721 1.305160 1.570676 1.163350 1.189012 1.661812 1.865782 1.877080 1.178344 1.199241 1.874614 1.336341 1.441481 1.244858 1.576380 1.734450 1.889632 1.358072 1.815240 2.091283 2.066820 1.502613 2.109754 2.397716 2.149690 2.511538 1.541376 2.283916 2.257448 1.923314 3.147818 1.888620 2.384231 2.584150 1.765092 2.355817 2.740366 2.904543 2.678596 2.538509 2.551813 2.682128 2.610214 2.721242 2.774542 3.147281 3.105491 2.792424 3.065890 2.871850 2.850088 2.543340 2.716241 2.891652 3.017545 2.585645 2.731533 2.555036 2.854717 3.068727 2.970424 2.616052 2.638225 3.345408 3.653301 5.213883 5.339981 57.410562 57.411506 57.402156 57.399521 57.386214 57.397204 57.390278 80.073469 80.071516 105.844221 105.844519 5.295733567086D+02 PT722.800S Mon Apr 9 15:20:02 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C H H H H H H H H H H -0.276046 -0.310061 -0.622670 -0.651626 0.224008 -0.058280 0.219096 0.205024 -0.845106 -0.808692 0.153158 0.241811 0.225714 0.243392 0.235720 0.236120 0.255773 0.312323 0.370812 0.324179 0.325351 0.00000 -9.99523 -9.94605 -9.91192 -9.90676 -9.90235 -9.89673 -1.01068 -0.92575 -0.83846 -0.81202 -0.74318 -0.69692 -0.65832 -0.60645 -0.57571 -0.53371 -0.50692 -0.48368 -0.45526 -0.44518 -0.43169 -0.41002 -0.37673 -0.37404 -0.36674 -0.36170 -0.35442 -0.34656 -0.34164 -0.32684 -0.30870 -0.27085 -0.22844 -0.21471 -0.19854 -0.15751 -0.03008 -0.00178 0.05146 0.06861 0.07971 0.08670 0.09273 0.10549 0.12561 0.13334 0.13993 0.14737 0.15818 0.17003 0.17668 0.18958 0.19883 0.21511 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13238 0.85929 0.95604 0.88679 1.05295 1.12135 1.24834 0.23800 0.31480 0.46793 1.13248 0.85929 0.96229 0.87418 1.18543 1.12151 1.07980 0.38262 0.33404 0.42756 1.15903 0.83134 0.81793 0.74706 1.01671 0.95391 1.19112 0.23851 0.16837 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0.230601 -0.840416 -0.795117 0.161837 0.230160 0.231146 0.244486 0.236162 0.235856 0.252591 0.318217 0.390571 0.334667 0.329183 0.00000 8.25956354e-01 -9.06048073e-01 7.86426147e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0994 -2.3029 0.0200 3.1163 -65.3975 -49.8378 -68.3076 4.5418 -0.0176 0.0995 -4.2165 11.3431 -7.1267 4.5418 -0.0176 0.0995 17.3007 31.1159 -0.1620 -17.5996 -26.6358 -0.1054 -0.4110 2.3246 0.2315 -0.0924 -1370.6872 -692.6387 -81.4445 113.0052 0.1071 40.7079 -0.1548 0.1007 -1.2286 -344.7240 -257.9017 -165.8532 -0.1923 -0.2486 6.9872 0 -532.0536224 6.637E-9 1.57E-4 -3.1348546,8.4333484,-5.2984938,3.3767366,-0.013104,0.0740118 C01 [X(C7H10N2O2)] 0.8259564 -0.9060481 0.0078643 @ 0.000024725 0.000132637 0.000275626 -0.000333922 0.000222764 -0.000004220 -0.000135909 -0.000012612 0.000182978 0.000177809 0.000098119 -0.000058274 0.000015744 0.000178368 -0.000042123 0.000408176 -0.000172145 -0.000054276 -0.000101182 0.000074414 0.000046498 -0.000067654 -0.000043796 -0.000354048 0.000026450 -0.000287615 0.000176343 0.000327245 -0.000129516 -0.000059909 -0.000439539 -0.000343349 0.000270672 -0.000043432 0.000059420 -0.000000254 -0.000031358 -0.000065217 -0.000093843 0.000078085 0.000046756 -0.000100243 -0.000021600 -0.000017396 0.000022129 -0.000012660 -0.000052081 -0.000000207 -0.000071202 0.000072202 -0.000009934 0.000082581 0.000121165 -0.000037149 0.000079752 0.000080232 -0.000134841 0.000215458 -0.000019823 -0.000051350 -0.000177566 0.000057472 0.000026426 144.08709999999996 AuxInfo=1/0/N:9,10,5,7,6,11,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.1/rA:21OO1NNC3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s1s5;s1s3s6;s5;s7;s2s4s6;s9;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000290213 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:9,10,5,7,6,11,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.1/rA:21OO1NNC3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s1s5;s1s3s6;s5;s7;s2s4s6;s9;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4494.inp" -scrdir="/scratch/" chk=000290213-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 000290213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 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 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 (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| 0.000424 0.000153 0.024661 0.007289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.128198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 614.6160624188 130 304 130 41 41 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 21 21 21 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 0 144.08709999999996 AuxInfo=1/0/N:9,10,5,7,6,11,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.1/rA:21OO1NNC3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s1s5;s1s3s6;s5;s7;s2s4s6;s9;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.203181 0.000000 2.379499 2.726077 0.000000 4.758397 2.315042 4.389221 0.000000 2.307133 3.823291 3.637200 3.170218 0.000000 2.301803 2.400633 2.503024 2.458929 1.469109 0.000000 1.449084 4.650647 3.568750 4.467064 1.379621 2.299100 0.000000 1.389746 2.831718 1.360622 3.738041 2.297277 1.407346 2.273583 0.000000 3.765866 4.691376 5.074982 3.243773 1.508375 2.672916 2.558992 3.769296 0.000000 2.486917 6.147186 4.844730 5.833599 2.663482 3.789499 1.496966 3.656028 3.313177 0.000000 3.671176 1.292302 3.003617 1.388605 2.699489 1.460276 3.743496 2.480046 3.414850 5.220452 0.000000 4.383258 4.735141 5.451196 3.057930 2.178597 3.029620 3.289029 4.224477 1.108211 4.065515 3.474328 0.000000 4.380732 4.735573 5.451303 3.062116 2.177935 3.031202 3.285812 4.224811 1.107940 4.061972 3.475918 1.794169 0.000000 4.094892 5.728270 5.789222 4.344118 2.163753 3.557306 2.690399 4.435694 1.103058 2.903065 4.471061 1.776278 1.777538 0.000000 3.233829 6.654274 5.516241 6.146159 3.073711 4.297535 2.172036 4.309778 3.415662 1.106318 5.665327 3.934823 4.322499 2.827906 0.000000 3.243937 6.653744 5.527168 6.137451 3.065765 4.296756 2.171099 4.317631 3.396601 1.106196 5.661679 4.304204 3.913997 2.805028 1.786010 0.000000 2.494498 6.576174 4.833669 6.600842 3.484166 4.350026 2.134241 3.853724 4.350617 1.102791 5.810280 5.083720 5.074709 4.004013 1.782499 1.782420 0.000000 2.612724 3.686354 1.015615 5.402047 4.359521 3.405428 3.999570 2.085286 5.848715 5.071523 4.017994 6.276191 6.277158 6.453499 5.772537 5.788893 4.834632 0.000000 3.270681 1.946882 1.032388 3.977905 4.037756 2.669141 4.277118 2.008669 5.342056 5.658037 2.620859 5.601273 5.602884 6.191801 6.287854 6.296950 5.761660 1.812717 0.000000 4.864465 3.247245 4.972156 1.016201 2.892190 2.687772 4.267869 4.084769 2.520098 5.488126 2.119374 2.256175 2.266327 3.581177 5.705357 5.694650 6.372471 5.959227 4.726923 0.000000 5.665540 2.501206 4.984051 1.018259 4.185771 3.369979 5.467260 4.540940 4.203279 6.848413 2.065536 3.922986 3.925761 5.293202 7.155394 7.146014 7.598403 5.995870 4.392828 1.759686 0.000000 C7H10N2O2 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 0 144.08709999999996 AuxInfo=1/0/N:9,10,5,7,6,11,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.1/rA:21OO1NNC3C3C3C3CCC3HHHHHHHHHH/rB:;;;;s5;s1s5;s1s3s6;s5;s7;s2s4s6;s9;s9;s9;s10;s10;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6303130 0.9427265 0.6019204 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= 3741 NPrTT= 19176 LenC2= 3569 LenP2D= 12667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.06D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -531.793749619718 -531.727848111492 0.065901508226 -531.945138715510 -0.217290604017 -531.958393226762 -0.013254511252 -532.043266127360 -0.084872900598 -532.052226245031 -0.008960117672 -532.053443583170 -0.001217338139 -532.053581014633 -0.000137431462 -532.053590232199 -0.000009217566 -532.053591470145 -0.000001237946 -532.053593441249 -0.000001971104 -532.053593532877 -0.000000091628 -532.053593528237 0.000000004641 -532.053593567604 -0.000000039367 -532.053593568887 -0.000000001283 -532.053593569051 -0.000000000165 -532.053593569068 -0.000000000017 -532.053593569066 0.000000000002 -532.053593569 18 5.295733757323e+02 -2.472512627270e+03 7.962695955504e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.34D+02 9.84D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 1.01D+02 2.04D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 3.57D-01 6.87D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 1.64D-04 1.19D-03. 42 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 2.76D-08 1.81D-05. 5 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 1.74D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 5.69D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 301 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.738 1.850 116.680 -0.039 0.009 50.984 227.071 9.411 230.658 -0.078 0.080 77.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT646.800S Mon Apr 9 15:22:52 2018 -18.81804 -18.71792 -14.00961 -14.00852 -9.99582 -9.99523 -9.94605 -9.91192 -9.90676 -9.90234 -9.89671 -1.01069 -0.92575 -0.83846 -0.81203 -0.74318 -0.69692 -0.65833 -0.60645 -0.57571 -0.53371 -0.50692 -0.48368 -0.45525 -0.44517 -0.43169 -0.41003 -0.37673 -0.37404 -0.36674 -0.36170 -0.35442 -0.34656 -0.34164 -0.32684 -0.30870 -0.27085 -0.22843 -0.21471 -0.19854 -0.15750 -0.03008 -0.00179 0.05145 0.06861 0.07970 0.08670 0.09272 0.10549 0.12560 0.13334 0.13992 0.14738 0.15818 0.17001 0.17667 0.18959 0.19885 0.21510 0.23257 0.23685 0.25298 0.26441 0.27794 0.27907 0.28707 0.29093 0.30392 0.33498 0.34123 0.34657 0.37235 0.38041 0.39347 0.40424 0.42328 0.42544 0.43431 0.45793 0.46061 0.48184 0.50351 0.52245 0.52628 0.54107 0.54944 0.56952 0.57711 0.66869 0.68287 0.74624 0.75389 0.77489 0.79033 0.81531 0.83685 0.86004 0.88214 0.90587 0.95035 0.96903 0.97952 1.03299 1.03855 1.06403 1.07437 1.08781 1.09175 1.10773 1.12777 1.15109 1.17373 1.20582 1.27511 1.33247 1.36634 1.45326 1.69749 1.73814 22.31653 22.50668 22.55930 22.60007 22.63562 22.67373 22.78631 31.46923 31.50260 41.51860 41.57559 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 O O N N C C C C C C C H H H H H H H H H H -0.277878 -0.359154 -0.646787 -0.646912 0.216912 -0.061263 0.215339 0.230511 -0.840415 -0.795057 0.161686 0.230165 0.231150 0.244505 0.236140 0.235838 0.252559 0.318213 0.390581 0.334673 0.329193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.277878 -0.359154 0.062007 0.016954 0.216912 -0.061263 0.215339 0.230511 -0.134594 -0.070521 0.161686 0.00000 -9.06258360e-01 8.25753267e-01 1.04653904e-02 1.25738211e+02 1.84966087e+00 1.16680474e+02 -3.89576767e-02 8.78883089e-03 5.09839489e+01 -113.3987 -15.2401 -12.6558 -4.1105 -0.0005 -0.0004 0.0004 79.4870 111.2247 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 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 -113.3857 79.4701 111.2244 179.0353 188.3909 193.7177 247.1864 251.2695 281.6514 326.8244 357.8433 362.3520 407.5271 454.4373 533.4020 544.4263 579.9061 603.9860 614.0561 655.5887 678.1616 720.5924 768.3397 825.1090 909.7170 983.7755 1031.2530 1039.9224 1044.3381 1065.3550 1120.2515 1134.5810 1228.7066 1359.3977 1374.5114 1399.8796 1405.5940 1434.4159 1464.1979 1470.3990 1480.9593 1482.7278 1508.2687 1570.3381 1610.1284 1646.8504 1660.1915 2958.3772 2974.1187 3028.9872 3045.3111 3081.0308 3094.8081 3350.4998 3538.8548 3665.2690 3695.9002 1.0232 3.6791 4.2078 3.2252 1.1350 3.8704 2.5418 4.1389 2.8920 4.5676 3.3899 1.2000 7.9790 1.1855 1.1921 3.2135 4.4515 4.3681 4.2730 7.2541 4.6768 1.5291 2.7652 3.7367 1.9732 2.6048 1.3573 1.8039 1.4752 2.2951 2.9751 2.3530 4.4796 4.7525 3.1677 1.4669 1.2926 2.6572 1.0446 1.0687 1.0496 1.0826 2.4240 2.0805 1.3887 7.7984 7.3627 1.0390 1.0381 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