Gaussian 09 GINC-KIMIK2023 CBGUSER 000170219 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:9,10,7,8,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19430.inp" -scrdir="/scratch/" chk=000170219.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 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 1.0078250 0 2 0 0 0 0 0 0 0 0 1 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 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 4 10 5 17 18 6 7 9 5 6 8 11 8 12 13 14 15 16 19 20 21 1.3629 1.4259 1.4121 1.0113 1.0112 1.3949 1.395 1.4912 1.3949 1.3949 1.3948 1.0849 1.395 1.0868 1.087 1.0952 1.0947 1.0953 1.0953 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 17 6 6 7 1 1 5 2 2 4 3 3 4 3 3 8 5 5 7 3 3 3 14 14 15 1 1 1 19 19 20 1 2 2 2 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 10 17 18 18 7 9 9 5 6 6 4 8 8 4 11 11 8 12 12 7 13 13 14 15 16 15 16 16 19 20 21 20 21 21 117.0112 119.7872 120.1376 120.0752 119.9941 120.0146 119.9913 120.8878 119.1128 119.9994 120.5933 119.4068 119.9999 120.0062 116.4316 123.5622 119.9974 120.8008 119.2018 120.0031 120.7344 119.2626 110.626 110.105 111.6981 108.9778 107.1461 108.1853 111.6935 111.6791 107.0537 112.4969 106.7563 106.7537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 17 17 18 18 7 7 9 9 6 6 9 9 6 6 6 7 7 7 1 1 6 6 1 1 5 5 2 2 4 4 3 3 12 12 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 4 4 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 5 6 19 20 21 4 8 4 8 4 11 4 11 8 12 8 12 14 15 16 14 15 16 2 8 2 8 3 11 3 11 7 13 7 13 5 13 5 13 -179.9858 0.0045 63.4513 -63.5108 179.9757 0.0287 -179.9574 179.9587 -0.0274 -0.0047 179.8994 179.9734 -0.1225 -0.0047 -179.9093 -179.9829 0.1125 -46.1468 74.3707 -165.4081 133.8313 -105.6512 14.57 0.0185 -179.9955 -179.9718 0.0142 -179.9904 0.1126 0.0 -179.897 179.9625 -0.0368 -0.0237 179.977 0.019 -179.9817 179.9251 -0.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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= 3403 NPrTT= 17263 LenC2= 3294 LenP2D= 11804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.46D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.01331 0.01487 0.01532 0.01619 0.01959 0.02081 0.02154 0.02156 0.02156 0.02157 0.02159 0.02161 0.02179 0.07166 0.07207 0.10022 0.10666 0.13578 0.15458 0.15990 0.15999 0.16000 0.16002 0.16006 0.16022 0.16042 0.16101 0.16265 0.20442 0.22708 0.23459 0.24683 0.24990 0.25469 0.30260 0.33082 0.33937 0.34193 0.34200 0.34229 0.34247 0.34371 0.35158 0.35194 0.35612 0.37171 0.41950 0.42685 0.43499 0.44970 0.45742 0.45790 0.46418 0.47264 0.49092 0.52256 RFO step: Lambda=-5.39459938D-09. 1 2 3 0.00412385 0.00002327 0.00000000 0.00002245 0.00000012 0.00000012 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 2.67618 2.75894 2.63368 1.91961 1.91668 2.69075 2.66980 2.87280 2.70648 2.65599 2.67564 2.07120 2.67512 2.07212 2.07295 2.09246 2.09277 2.08621 2.09351 2.09349 2.07954 2.04814 2.07456 2.11276 2.09586 2.05922 2.10110 2.12286 1.97902 2.18687 2.11729 2.07392 2.15654 2.05273 2.10825 2.07650 2.09844 2.11923 2.08470 2.07926 2.10965 2.08006 2.09347 1.94991 1.94993 1.93871 1.86852 1.87672 1.87613 1.94170 1.94185 1.84180 1.90903 1.91423 1.91418 -3.14054 0.00046 1.06649 -1.06686 3.14139 0.00085 -3.14057 3.14025 -0.00117 0.00045 -3.14091 -3.14008 0.00174 -0.00064 3.14089 3.13988 -0.00177 -1.02722 1.06559 -3.12277 2.11547 -2.07490 0.01992 -0.00068 3.14075 3.14148 -0.00028 -3.14096 0.00041 0.00000 3.14136 3.14152 0.00027 0.00010 -3.14116 0.00037 -3.14157 -3.14116 0.00009 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 -0.00001 0.00001 0.00001 -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 0.00001 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 0.00000 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 0.00006 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00009 -0.00010 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00005 0.00006 0.00005 -0.00019 0.00017 0.00006 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00015 0.00043 -0.00037 -0.00041 -0.00037 -0.00034 -0.00047 0.00070 0.00057 -0.00031 -0.00034 -0.00112 -0.00114 0.00035 0.00030 0.00117 0.00112 -0.01166 -0.01165 -0.01143 -0.01250 -0.01249 -0.01227 0.00026 0.00038 0.00000 0.00012 -0.00021 -0.00019 0.00008 0.00011 0.00004 -0.00014 -0.00009 -0.00027 -0.00015 0.00003 -0.00010 0.00008 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00006 0.00011 -0.00008 -0.00005 -0.00007 -0.00019 -0.00018 0.00029 0.00031 0.00005 -0.00003 0.00008 -0.00001 -0.00003 0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00005 0.00006 0.00006 0.00005 0.00001 0.00000 -0.00009 -0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00005 -0.00001 0.00007 -0.00004 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00001 -0.00005 0.00004 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00009 -0.00011 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00004 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00004 0.00007 -0.00021 0.00017 0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00021 0.00053 -0.00045 -0.00045 -0.00044 -0.00053 -0.00065 0.00099 0.00088 -0.00026 -0.00037 -0.00104 -0.00115 0.00032 0.00031 0.00111 0.00111 -0.01167 -0.01163 -0.01140 -0.01249 -0.01245 -0.01222 0.00032 0.00043 0.00001 0.00012 -0.00030 -0.00019 0.00004 0.00015 0.00005 -0.00018 -0.00006 -0.00029 -0.00016 0.00007 -0.00016 0.00007 2.67624 2.75891 2.63367 1.91961 1.91668 2.69069 2.66986 2.87282 2.70643 2.65603 2.67568 2.07119 2.67508 2.07213 2.07295 2.09255 2.09266 2.08623 2.09351 2.09350 2.07955 2.04814 2.07455 2.11278 2.09586 2.05922 2.10115 2.12282 1.97904 2.18684 2.11730 2.07394 2.15653 2.05271 2.10825 2.07648 2.09845 2.11922 2.08471 2.07925 2.10967 2.08006 2.09346 1.94987 1.94990 1.93875 1.86859 1.87650 1.87630 1.94172 1.94186 1.84183 1.90902 1.91421 1.91415 -3.14033 0.00100 1.06604 -1.06731 3.14096 0.00032 -3.14122 3.14124 -0.00029 0.00020 -3.14128 -3.14112 0.00059 -0.00032 3.14121 3.14099 -0.00066 -1.03889 1.05396 -3.13418 2.10299 -2.08735 0.00770 -0.00036 3.14118 3.14149 -0.00016 -3.14126 0.00021 0.00004 3.14152 3.14157 0.00009 0.00004 -3.14145 0.00021 -3.14150 -3.14132 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.020887 0.004124 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.713196e-08 Optimization completed on the basis of negligible forces. -- 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 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 4 10 5 17 18 6 7 9 5 6 8 11 8 12 13 14 15 16 19 20 21 1.4162 1.46 1.3937 1.0158 1.0143 1.4239 1.4128 1.5202 1.4322 1.4055 1.4159 1.096 1.4156 1.0965 1.097 1.1073 1.1074 1.104 1.1078 1.1078 1.1004 -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 4 5 5 17 6 6 7 1 1 5 2 2 4 3 3 4 3 3 8 5 5 7 3 3 3 14 14 15 1 1 1 19 19 20 1 2 2 2 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 10 17 18 18 7 9 9 5 6 6 4 8 8 4 11 11 8 12 12 7 13 13 14 15 16 15 16 16 19 20 21 20 21 21 117.3497 118.8638 121.0521 120.084 117.9848 120.3843 121.6308 113.3896 125.2986 121.3118 118.8267 123.5607 117.6126 120.7939 118.9746 120.2315 121.4228 119.4443 119.1329 120.8741 119.1789 119.947 111.7217 111.7225 111.0797 107.0586 107.5279 107.4944 111.2513 111.2601 105.5273 109.3795 109.6771 109.6747 -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 10 10 4 4 4 17 17 18 18 7 7 9 9 6 6 9 9 6 6 6 7 7 7 1 1 6 6 1 1 5 5 2 2 4 4 3 3 12 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 4 4 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 5 6 19 20 21 4 8 4 8 4 11 4 11 8 12 8 12 14 15 16 14 15 16 2 8 2 8 3 11 3 11 7 13 7 13 5 13 5 -179.9397 0.0264 61.1055 -61.1265 179.9886 0.0486 -179.9416 179.9233 -0.067 0.0261 -179.9612 -179.9132 0.0996 -0.0364 179.96 179.902 -0.1016 -58.8554 61.0539 -178.9218 121.2076 -118.8831 1.1412 -0.039 179.9519 179.9934 -0.0158 -179.9638 0.0233 -0.0002 179.9869 179.996 0.0154 0.0056 -179.975 0.0209 -179.9986 -179.9755 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,7,8,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.813567 0.000000 3.653300 4.201949 0.000000 1.362897 2.438147 2.416101 0.000000 2.398954 1.412097 2.789903 1.394863 0.000000 2.377649 3.711520 1.394864 1.394923 2.416018 0.000000 4.152599 3.702061 1.394963 2.789813 2.416093 2.415989 0.000000 3.667095 2.423575 2.416151 2.415932 1.394816 2.789717 1.395005 0.000000 4.877489 5.693182 1.491240 3.781887 4.281143 2.500088 2.499879 3.781776 0.000000 1.425887 4.238207 4.083960 2.378199 3.677234 2.689652 4.954313 4.792291 4.975149 0.000000 2.673188 4.622369 2.114171 2.189963 3.421676 1.084855 3.373705 3.873063 2.643134 2.373443 0.000000 5.239397 4.568041 2.163278 3.876568 3.395538 3.406247 1.086833 2.146311 2.720566 6.012976 4.269273 0.000000 4.556805 2.660181 3.396193 3.405893 2.162577 3.876642 2.147093 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-0.02579 0.01365 -0.26191 -0.46801 -0.10628 0.08237 0.16439 -0.54219 0.96054 1.05334 -0.88594 -0.20140 0.56429 0.00399 -0.19195 -0.40323 0.00553 -0.14887 -0.01919 0.00270 -0.41384 -0.04684 0.06374 -0.84818 0.44622 1.25243 0.12425 0.01769 0.09174 0.45022 0.51766 -0.52653 0.37333 -0.07776 0.25539 -0.90380 0.34801 1.30046 -1.33652 0.35802 0.02907 -0.34342 0.56785 -0.61401 -0.21903 0.21502 -0.77258 0.19867 0.65598 -0.41513 -0.16759 0.61018 -1.37992 -0.29130 0.43756 0.56485 0.17010 0.45445 1.41204 -0.28077 0.70745 0.41886 0.09476 1.73937 0.98997 0.08094 0.32673 -1.21073 -0.98646 -1.44986 0.22423 0.22843 -0.50459 -0.05324 -0.10851 -0.06948 -0.01792 -0.02807 0.01191 0.07212 -0.09396 0.00013 -0.01669 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13217 0.85954 0.93367 0.88135 1.13892 1.02397 1.31984 0.32547 0.17504 0.47613 1.15901 0.83145 0.80733 0.75592 0.96063 0.96101 1.23588 0.21403 0.19507 0.58823 1.17431 0.81399 0.75308 0.35651 0.90808 0.91823 0.79044 -0.19331 -0.21906 0.20686 1.17427 0.81396 0.77079 0.23401 0.80579 0.92887 0.86661 0.05061 -0.08430 0.20606 1.17433 0.81403 0.76371 0.30201 0.87989 0.89602 0.82543 -0.06962 -0.11360 0.18888 1.17424 0.81401 0.74327 0.53789 0.92153 0.93434 0.81687 0.07689 0.20317 0.30152 1.17434 0.81405 0.74955 0.53061 0.93124 0.92158 0.78612 0.19847 0.10399 0.25631 1.17428 0.81412 0.74638 0.50983 0.91190 0.93089 0.81348 0.05182 0.16876 0.27065 1.17416 0.81428 0.72552 0.71442 0.90286 0.92295 0.92694 0.18677 0.23023 0.23004 1.17428 0.81429 0.74834 0.67836 0.98431 0.70635 0.97427 0.23973 0.05609 0.18436 0.52080 0.23007 0.52166 0.24620 0.51959 0.25884 0.51473 0.26710 0.51378 0.25851 0.51541 0.26151 0.49352 0.18830 0.49846 0.20426 0.51663 0.25857 0.51663 0.25872 0.51720 0.23732 0.9444 -0.7173 0.0259 1.1862 -54.7802 -46.3458 -64.2940 -0.5239 -0.0371 -0.0135 0.3598 8.7942 -9.1540 -0.5239 -0.0371 -0.0135 12.5720 22.5070 0.5733 20.9967 6.9606 -0.2354 1.9451 -2.9429 -0.3128 0.1464 -1084.3098 -706.7852 -81.0101 -13.0340 1.9976 -3.3082 1.4202 -1.7356 -0.7973 -281.3569 -217.5814 -160.1960 -0.9132 0.3579 -2.9405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,7,8,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.667546 0.000000 3.791862 4.271551 0.000000 1.416173 2.432776 2.460067 0.000000 2.380571 1.393683 2.878758 1.432206 0.000000 2.506238 3.728267 1.423882 1.405491 2.473633 0.000000 4.218758 3.759172 1.412800 2.806651 2.462880 2.431324 0.000000 3.681173 2.475651 2.466846 2.436336 1.415889 2.819399 1.415612 0.000000 5.061134 5.791520 1.520221 3.850444 4.398954 2.555039 2.561219 3.866940 0.000000 1.459969 4.126776 4.326452 2.456994 3.724293 2.902920 5.123842 4.890697 5.280856 0.000000 2.783501 4.605835 2.177319 2.174377 3.465588 1.096031 3.423609 3.915430 2.746473 2.587913 0.000000 5.314500 4.643303 2.172885 3.903124 3.447200 3.429050 1.096521 2.172027 2.769981 6.201472 4.334248 0.000000 4.551995 2.728758 3.455077 3.434307 2.173134 3.916329 2.181204 1.096957 4.741401 5.855662 5.012357 2.497049 0.000000 5.285999 6.279142 2.187036 4.210193 4.916040 2.878121 3.304764 4.524736 1.107281 5.317549 2.798985 3.552438 5.428036 0.000000 5.301127 6.278129 2.187172 4.219545 4.914927 2.892756 3.291722 4.514469 1.107446 5.341931 2.826468 3.531364 5.413183 1.780997 0.000000 5.942729 6.288538 2.176485 4.635823 4.909625 3.472216 2.663924 4.077341 1.103976 6.301537 3.817058 2.410675 4.757756 1.783576 1.783327 0.000000 2.262066 1.015814 4.821049 2.600361 2.083518 4.001516 4.545956 3.375566 6.315892 3.643722 4.701110 5.506301 3.735495 6.720707 6.724602 6.937495 0.000000 3.680092 1.014265 4.894920 3.362810 2.104606 4.567848 4.120911 2.717438 6.401396 5.138278 5.513493 4.836996 2.545860 6.944327 6.939227 6.760070 1.758843 0.000000 2.128685 4.655412 4.244682 2.775608 4.096483 2.886322 5.174608 5.120481 5.027949 1.107837 2.380901 6.208701 6.124737 4.840676 5.188841 6.067895 4.272455 5.653271 0.000000 2.128786 4.656204 4.245207 2.775888 4.097329 2.886384 5.175747 5.121677 5.027544 1.107827 2.380271 6.210109 6.126202 5.158085 4.864040 6.073711 4.273228 5.654625 1.808058 0.000000 2.050040 4.521958 5.395764 3.340464 4.429931 3.976883 6.105582 5.715563 6.381144 1.100446 3.682089 7.195873 6.601977 6.400106 6.424423 7.398059 3.821485 5.493821 1.805348 1.805313 0.000000 1.8261715 1.1305381 0.7045810 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= 120 120 120 120 120 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 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= 3403 NPrTT= 17263 LenC2= 3283 LenP2D= 11714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.01D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.620540445960 -440.684737690503 -0.064197244543 -440.802470881847 -0.117733191344 -440.810026765951 -0.007555884104 -440.825866339133 -0.015839573181 -440.826519858253 -0.000653519120 -440.826530409688 -0.000010551436 -440.826534893160 -0.000004483472 -440.826584025605 -0.000049132445 -440.826583957641 0.000000067964 -440.826584215546 -0.000000257905 -440.826584252422 -0.000000036876 -440.826584257842 -0.000000005421 -440.826584257930 -0.000000000088 -440.826584257943 -0.000000000012 -440.826584257956 -0.000000000013 -440.826584258 16 4.392397052114e+02 -2.063444649154e+03 6.654539881260e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29209160. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.71552570e-01 -2.82215152e-01 1.01802547e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.040037924 0.014915791 -0.000109054 -0.003973189 -0.010909700 -0.000052171 -0.014120800 0.001562142 -0.002043475 -0.024877062 -0.023748218 0.000548361 0.031794284 0.034610007 -0.000017837 -0.011141181 0.002011739 0.000141495 -0.003665212 0.006757398 0.000026501 -0.009648879 0.003998571 0.000509826 -0.006658902 -0.004215627 -0.001575086 0.017052388 -0.012046693 0.000023773 0.004209626 -0.004632679 -0.000276779 -0.006276866 0.000951057 -0.000291294 0.002588524 0.006495604 -0.000082704 -0.001270589 -0.007565566 -0.002577533 -0.004275727 -0.006249606 0.005771817 -0.004871147 0.002640948 0.000052713 0.003508022 -0.001004591 -0.000013591 0.000499587 0.002220877 -0.000015818 -0.007642973 -0.004153284 -0.003753568 -0.007638161 -0.004163017 0.003734559 0.006370331 0.002524848 -0.000000136 0.040037924 0.010477184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -440.839511649123 -440.839559388316 -0.000047739193 -440.839646321805 -0.000086933489 -440.839646369612 -0.000000047807 -440.839646461214 -0.000000091602 -440.839646489350 -0.000000028136 -440.839646490748 -0.000000001398 -440.839646490888 -0.000000000140 -440.839646490895 -0.000000000006 -440.839646490901 -0.000000000007 -440.839646491 10 4.385966149299e+02 -2.046115507086e+03 6.572201766063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207217. IVT= 64708 IEndB= 64708 NGot= 939524096 MDV= 911308133 LenX= 911308133 LenY= 911292808 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= 7503 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 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 -18.786405 -13.990404 -9.947483 -9.945405 -9.934551 -9.892782 -9.888911 -9.885390 -9.882877 -9.879550 -0.959569 -0.823591 -0.750208 -0.679131 -0.664726 -0.630120 -0.596413 -0.540003 -0.513906 -0.469299 -0.463096 -0.440803 -0.407290 -0.401572 -0.385176 -0.373559 -0.361973 -0.358355 -0.330806 -0.327698 -0.314330 -0.291985 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0.02805 -0.09542 -0.52805 0.44994 -0.19715 0.01291 0.08312 -1.03424 0.80171 -0.17826 -0.69338 -0.02578 -0.99985 -0.01787 -0.68649 -0.04387 -0.00125 0.04751 0.16344 -0.00550 0.54149 0.14991 0.00743 0.59307 -1.01597 0.73224 0.00911 -0.18409 0.63204 -0.06958 0.45911 0.39427 0.00880 -0.08890 0.29035 -0.67198 0.62043 -0.08555 -1.39010 0.01570 -0.24363 -0.01355 0.44266 0.17248 -0.14421 0.26339 -0.66974 0.25629 0.57620 -0.48730 0.00081 0.48987 -1.30630 0.02732 0.17483 0.66814 0.28436 0.49942 0.00715 -1.13833 0.77136 0.17484 0.91449 -0.29023 -1.97290 0.16744 -0.43732 -0.91628 -0.61341 -0.99459 0.07617 0.27553 -0.31115 -0.04093 -0.10669 -0.06735 -0.02128 -0.02838 -0.01960 0.06014 -0.07015 -0.00042 -0.00593 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13230 0.85943 0.93912 0.90556 1.08637 1.02715 1.32237 0.32395 0.22422 0.49170 1.15901 0.83144 0.80946 0.75068 0.96375 0.97089 1.22611 0.21098 0.19175 0.57330 1.17437 0.81408 0.75096 0.38870 0.88728 0.90539 0.79169 -0.19008 -0.21561 0.21344 1.17439 0.81398 0.76793 0.30557 0.78359 0.90665 0.85867 0.01635 -0.06548 0.22077 1.17437 0.81407 0.76359 0.32807 0.87539 0.89464 0.80830 -0.06672 -0.08680 0.19381 1.17430 0.81407 0.74215 0.55212 0.90561 0.92611 0.81178 0.05297 0.20130 0.29837 1.17439 0.81410 0.74980 0.54351 0.92265 0.91125 0.77965 0.18948 0.09446 0.26247 1.17432 0.81417 0.74435 0.51834 0.89655 0.92179 0.81565 0.04552 0.16265 0.27907 1.17421 0.81431 0.72312 0.73061 0.88930 0.91623 0.92002 0.18794 0.23371 0.23076 1.17435 0.81432 0.74782 0.68358 0.96946 0.69869 0.96536 0.22668 0.06014 0.19050 0.51605 0.24985 0.51721 0.26039 0.51541 0.27041 0.50924 0.26884 0.50911 0.26831 0.51168 0.26672 0.48815 0.18037 0.49674 0.20627 0.51174 0.26704 0.51175 0.26705 0.51357 0.24918 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 N C C C C C C C C H H H H H H H H H H H -0.312147 -0.687363 0.479766 0.217589 0.301280 -0.478785 -0.441756 -0.372402 -0.820204 -0.530898 0.234102 0.222394 0.214182 0.221922 0.222580 0.221601 0.331477 0.296997 0.221213 0.221193 0.237258 0.00000 4.98217966e-01 -2.87777615e-01 3.74745848e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2663 -0.7315 0.0095 1.4624 -53.2151 -46.5550 -64.9494 -0.2245 0.0344 -0.1633 1.6914 8.3515 -10.0429 -0.2245 0.0344 -0.1633 18.4491 21.9948 0.5264 22.2804 4.8503 0.0832 3.2003 -2.7814 -0.1078 -0.1060 -1160.3505 -697.8930 -82.4847 -13.1384 -1.6672 7.4282 1.9538 -2.7850 3.2073 -289.5349 -237.4458 -157.3773 0.2363 -0.6443 -0.3563 0 -440.8396465 7.524E-9 1.134E-5 1.2575024,6.2091603,-7.4666627,-0.1669281,0.0255801,-0.1213946 C01 [X(C8H11N1O1)] 0.498218 -0.2877776 0.0037475 @ 0.000021889 -0.000012664 0.000013288 -0.000002547 0.000005250 -0.000019399 0.000027015 -0.000034992 0.000004489 -0.000014297 0.000039191 -0.000008443 0.000016541 -0.000026654 0.000005951 -0.000021705 -0.000001560 -0.000000205 0.000006755 0.000023490 -0.000002129 -0.000022600 -0.000005073 -0.000002522 -0.000002630 -0.000004173 0.000005744 -0.000004101 0.000004324 -0.000006345 -0.000002026 0.000002660 0.000002135 -0.000000895 0.000002020 0.000001293 -0.000000076 0.000000552 0.000000041 -0.000002558 0.000006966 -0.000003229 0.000004020 0.000006634 -0.000002739 -0.000007417 -0.000001572 -0.000003605 0.000000176 -0.000001086 0.000004438 0.000000780 -0.000000805 0.000007155 0.000000374 -0.000000121 0.000002117 0.000001920 -0.000000157 0.000002049 0.000001380 -0.000002231 -0.000000082 126.0917 AuxInfo=1/0/N:9,10,7,8,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000170219 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,10,7,8,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20025.inp" -scrdir="/scratch/" chk=000170219-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 000170219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 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 1.0078250 0 2 0 0 0 0 0 0 0 0 1 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| 0.000051 0.000012 0.032524 0.007885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.655150e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 509.4590826141 122 284 122 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 126.0917 AuxInfo=1/0/N:9,10,7,8,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.667546 0.000000 3.791862 4.271551 0.000000 1.416174 2.432775 2.460066 0.000000 2.380571 1.393682 2.878758 1.432206 0.000000 2.506239 3.728267 1.423881 1.405491 2.473634 0.000000 4.218758 3.759173 1.412799 2.806651 2.462880 2.431323 0.000000 3.681172 2.475651 2.466846 2.436335 1.415888 2.819398 1.415613 0.000000 5.061134 5.791519 1.520221 3.850443 4.398954 2.555038 2.561218 3.866940 0.000000 1.459969 4.126776 4.326451 2.456995 3.724293 2.902920 5.123842 4.890696 5.280856 0.000000 2.783501 4.605835 2.177319 2.174378 3.465588 1.096030 3.423608 3.915429 2.746473 2.587913 0.000000 5.314500 4.643303 2.172885 3.903123 3.447200 3.429049 1.096521 2.172027 2.769980 6.201471 4.334247 0.000000 4.551995 2.728758 3.455077 3.434307 2.173134 3.916329 2.181205 1.096958 4.741401 5.855663 5.012357 2.497050 0.000000 5.286000 6.279142 2.187037 4.210193 4.916040 2.878121 3.304763 4.524736 1.107282 5.317549 2.798985 3.552437 5.428036 0.000000 5.301127 6.278129 2.187172 4.219544 4.914927 2.892755 3.291721 4.514469 1.107446 5.341930 2.826467 3.531364 5.413183 1.780998 0.000000 5.942729 6.288538 2.176485 4.635823 4.909624 3.472216 2.663923 4.077341 1.103976 6.301537 3.817058 2.410675 4.757756 1.783576 1.783327 0.000000 2.262066 1.015813 4.821049 2.600360 2.083518 4.001516 4.545956 3.375565 6.315892 3.643723 4.701110 5.506301 3.735495 6.720707 6.724601 6.937495 0.000000 3.680092 1.014265 4.894919 3.362810 2.104606 4.567848 4.120911 2.717438 6.401395 5.138278 5.513492 4.836995 2.545859 6.944327 6.939227 6.760069 1.758843 0.000000 2.128685 4.655412 4.244682 2.775609 4.096484 2.886323 5.174608 5.120480 5.027949 1.107837 2.380901 6.208701 6.124737 4.840677 5.188840 6.067895 4.272455 5.653271 0.000000 2.128786 4.656203 4.245206 2.775888 4.097328 2.886383 5.175747 5.121676 5.027544 1.107827 2.380270 6.210108 6.126201 5.158085 4.864039 6.073710 4.273227 5.654625 1.808058 0.000000 2.050040 4.521958 5.395764 3.340465 4.429932 3.976883 6.105583 5.715563 6.381144 1.100446 3.682089 7.195873 6.601978 6.400106 6.424422 7.398059 3.821486 5.493821 1.805349 1.805313 0.000000 C8H11NO 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 0 126.0917 AuxInfo=1/0/N:9,10,7,8,6,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8261717 1.1305382 0.7045810 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= 3403 NPrTT= 17263 LenC2= 3283 LenP2D= 11714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.01D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.648900379662 -440.704931870717 -0.056031491055 -440.812383695244 -0.107451824527 -440.819288205697 -0.006904510454 -440.838672060735 -0.019383855037 -440.839535544538 -0.000863483803 -440.839551331697 -0.000015787159 -440.839562811679 -0.000011479982 -440.839645888407 -0.000083076728 -440.839645821999 0.000000066408 -440.839646049974 -0.000000227975 -440.839646073522 -0.000000023548 -440.839646081838 -0.000000008316 -440.839646082032 -0.000000000194 -440.839646082041 -0.000000000009 -440.839646082050 -0.000000000009 -440.839646082 16 4.385966065816e+02 -2.046115509127e+03 6.572201738495e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29207421. IVT= 64912 IEndB= 64912 NGot= 939524096 MDV= 911307929 LenX= 911307929 LenY= 911292604 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= 7503 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29204709. 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= 7503 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= 4.77D-15 1.52D-09 XBig12= 2.94D+02 1.14D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 9.02D+01 1.74D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 2.62D-01 7.12D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 6.18D-05 9.01D-04. 35 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 9.07D-09 9.18D-06. 4 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 9.34D-13 1.47D-07. 2 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 4.73D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-15 Solved reduced A of dimension 293 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.295 4.108 113.960 -0.009 -0.025 50.887 252.275 14.644 213.424 0.021 -0.055 75.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT582.600S Wed Sep 6 22:46:03 2017 -18.78641 -13.99040 -9.94748 -9.94541 -9.93455 -9.89278 -9.88891 -9.88539 -9.88288 -9.87955 -0.95957 -0.82359 -0.75021 -0.67913 -0.66473 -0.63012 -0.59641 -0.54000 -0.51391 -0.46930 -0.46310 -0.44080 -0.40729 -0.40157 -0.38518 -0.37356 -0.36197 -0.35836 -0.33081 -0.32770 -0.31433 -0.29199 -0.27681 -0.26489 -0.24739 -0.19150 -0.14848 -0.01405 0.00194 0.04146 0.08811 0.09297 0.10579 0.11497 0.12313 0.13798 0.15206 0.15849 0.16459 0.16983 0.17059 0.18462 0.19480 0.20180 0.22248 0.23534 0.23852 0.25721 0.26332 0.27593 0.29893 0.30777 0.31476 0.31559 0.32095 0.36422 0.36788 0.38673 0.39326 0.39443 0.41230 0.42563 0.42831 0.43065 0.43771 0.46217 0.46352 0.48077 0.51292 0.53629 0.54882 0.55926 0.63057 0.65240 0.66167 0.70407 0.72553 0.76115 0.79338 0.80376 0.81276 0.88312 0.90770 0.94472 0.95426 0.97306 1.00441 1.04678 1.05614 1.07766 1.07952 1.09686 1.11035 1.14398 1.16406 1.20173 1.23972 1.30876 1.32008 1.43331 1.49566 1.79201 22.29151 22.51874 22.56315 22.60500 22.64814 22.68577 22.71147 22.80521 31.51226 41.56484 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 N C C C C C C C C H H H H H H H H H H H -0.312148 -0.687360 0.479768 0.217573 0.301274 -0.478773 -0.441758 -0.372398 -0.820202 -0.530897 0.234102 0.222396 0.214181 0.221920 0.222579 0.221601 0.331477 0.296997 0.221214 0.221194 0.237258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.312148 -0.058885 0.479768 0.217573 0.301274 -0.244671 -0.219362 -0.158218 -0.154101 0.148770 0.00000 4.96290263e-01 -2.91114581e-01 -7.16655452e-04 1.30294952e+02 4.10810391e+00 1.13959889e+02 -9.11594014e-03 -2.45963090e-02 5.08874689e+01 -7.3243 -0.0009 -0.0008 -0.0006 6.3227 10.6339 41.3228 90.8818 139.6446 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 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