Gaussian 09 GINC-KIMIK2020 CBGUSER 000145678 EM64L-G09RevD.01 21-Jul-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:9,7,10,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3CC3CC3HHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s3;s5;s4;s6s8;s6;s7;s7;s7;s8;s9;s9;s9;s10;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14421.inp" -scrdir="/scratch/" chk=000145678.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 000145678 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 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 2 21 5 20 4 5 7 6 9 8 10 11 12 13 14 10 15 16 17 18 19 1.3709 0.9721 1.4127 1.0112 1.3949 1.3948 1.4967 1.3949 1.4935 1.3948 1.3949 1.0868 1.0958 1.0958 1.0918 1.3949 1.0867 1.095 1.0961 1.095 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 5 4 4 5 3 3 6 2 2 3 4 4 10 3 3 3 12 12 13 5 5 10 4 4 4 16 16 17 6 6 8 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 21 5 20 20 5 7 7 6 9 9 3 8 8 10 11 11 12 13 14 13 14 14 10 15 15 16 17 18 17 18 18 8 19 19 101.8641 122.3959 116.4849 121.0828 119.9987 119.8735 120.1278 120.0021 121.077 118.9209 120.8597 119.1369 120.0033 119.9915 120.9956 119.0129 109.9623 110.008 114.9744 109.0054 106.4357 106.2315 120.0 121.6033 118.3967 110.8499 111.4699 110.8631 106.7261 110.0833 106.6883 120.0044 119.9852 120.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 1 1 20 20 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 9 9 3 3 3 6 6 6 2 2 3 3 4 4 11 11 5 5 15 15 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 4 4 5 5 5 5 6 6 6 6 8 8 8 8 2 2 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 5 20 3 8 3 8 6 9 6 9 2 8 2 8 12 13 14 12 13 14 10 11 10 11 16 17 18 16 17 18 10 15 10 15 8 19 8 19 6 19 6 19 118.0711 -64.1021 178.8293 -1.2711 1.1005 -178.9999 -0.0095 -179.9989 179.9728 -0.0166 179.9177 0.019 -0.0646 -179.9633 119.0033 -120.9312 -1.0796 -61.0144 59.0511 178.9027 0.0 -179.9965 179.9897 -0.0068 61.6789 -179.5886 -60.8949 -118.3107 0.4219 119.1155 -179.9195 0.0361 -0.019 179.9366 0.0 -179.9804 179.9965 0.0162 0.0095 179.9898 -179.9475 0.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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= 3293 LenP2D= 11876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.41D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00651 0.00921 0.01148 0.01597 0.01642 0.01980 0.02132 0.02155 0.02157 0.02157 0.02158 0.02169 0.02802 0.07079 0.07107 0.07198 0.07261 0.13868 0.15535 0.15985 0.15989 0.15995 0.16000 0.16001 0.16013 0.16072 0.16108 0.20660 0.22124 0.23427 0.24666 0.25010 0.25633 0.26476 0.28193 0.32909 0.33672 0.34111 0.34148 0.34206 0.34227 0.34390 0.34713 0.35220 0.35248 0.35400 0.38434 0.42823 0.44082 0.45731 0.46440 0.46511 0.47100 0.49016 0.51708 0.54110 RFO step: Lambda=-5.14834753D-08. 1 2 3 0.00127151 0.00000149 0.00000000 0.00000116 0.00000007 0.00000007 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 D41 D42 2.78922 1.87783 2.70787 1.94645 2.68963 2.70309 2.87303 2.68311 2.87661 2.67390 2.66684 2.07117 2.09968 2.09297 2.07942 2.66267 2.06473 2.09186 2.08462 2.09103 2.07102 1.79769 1.98470 1.85151 1.99673 2.07226 2.13713 2.07375 2.08737 2.11567 2.08014 2.05001 2.11341 2.11785 2.10813 2.08120 2.09386 1.95279 1.93784 1.95496 1.86887 1.86388 1.88104 2.07946 2.08381 2.11953 1.95327 1.92954 1.95460 1.87551 1.86969 1.87736 2.10131 2.09479 2.08706 1.98470 -2.08878 2.86291 -0.34429 0.73163 -2.47557 -0.00504 3.13968 3.12671 -0.01176 3.07883 0.00302 -0.05328 -3.12909 1.99156 -2.20468 -0.10078 -1.15988 0.92705 3.03096 0.00355 -3.14074 -3.14110 -0.00221 1.07766 -3.11549 -1.02224 -2.06083 0.02921 2.12246 -3.07283 0.09802 0.00059 -3.11174 0.00012 3.13384 -3.13875 -0.00504 -0.00219 -3.13593 3.10953 -0.02422 -0.00005 0.00001 0.00006 0.00000 0.00006 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00014 -0.00004 0.00035 0.00004 0.00008 -0.00014 0.00007 0.00002 0.00001 -0.00006 0.00006 0.00001 -0.00002 -0.00002 0.00000 0.00008 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00020 0.00008 -0.00009 -0.00009 0.00000 -0.00003 0.00003 -0.00004 -0.00002 0.00005 -0.00001 -0.00005 0.00007 0.00002 0.00004 -0.00006 -0.00001 -0.00006 0.00004 0.00004 0.00002 -0.00003 0.00000 0.00028 -0.00028 -0.00003 0.00002 0.00003 -0.00006 0.00007 -0.00004 -0.00005 0.00005 0.00000 -0.00173 -0.00186 0.00117 0.00118 0.00130 0.00132 -0.00012 0.00000 -0.00004 0.00007 0.00010 0.00009 0.00003 0.00002 -0.00131 -0.00130 -0.00136 -0.00124 -0.00123 -0.00128 0.00005 0.00009 -0.00006 -0.00002 0.00087 0.00079 0.00078 0.00098 0.00091 0.00089 0.00000 0.00004 0.00001 0.00004 0.00005 -0.00001 0.00001 -0.00005 -0.00008 -0.00002 -0.00011 -0.00005 -0.00014 0.00004 0.00002 -0.00002 0.00007 -0.00006 -0.00004 -0.00004 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00019 -0.00008 -0.00010 0.00004 -0.00004 0.00012 -0.00008 -0.00001 0.00004 -0.00003 -0.00021 0.00014 0.00008 0.00001 -0.00001 0.00000 0.00002 -0.00010 -0.00002 -0.00009 0.00007 0.00013 -0.00007 -0.00006 0.00013 -0.00006 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00001 -0.00056 -0.00063 0.00117 0.00122 0.00135 0.00139 -0.00005 -0.00001 -0.00009 -0.00005 0.00009 0.00004 0.00012 0.00007 -0.00022 -0.00038 -0.00030 -0.00025 -0.00042 -0.00034 0.00005 -0.00004 0.00001 -0.00008 0.00065 0.00063 0.00068 0.00069 0.00067 0.00072 -0.00006 -0.00018 -0.00002 -0.00014 -0.00003 -0.00002 0.00006 0.00007 0.00001 0.00000 0.00014 0.00013 0.00000 0.00000 0.00037 0.00001 0.00015 -0.00019 0.00003 -0.00002 -0.00002 -0.00007 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00008 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00019 -0.00005 -0.00004 0.00009 -0.00005 -0.00004 0.00002 0.00002 -0.00023 0.00009 0.00015 0.00003 0.00003 -0.00006 0.00001 -0.00016 0.00002 -0.00005 0.00008 0.00010 -0.00007 0.00023 -0.00015 -0.00008 0.00001 0.00006 -0.00003 0.00005 -0.00001 -0.00002 0.00001 0.00001 -0.00229 -0.00250 0.00235 0.00241 0.00265 0.00271 -0.00017 -0.00001 -0.00013 0.00002 0.00019 0.00013 0.00015 0.00009 -0.00153 -0.00169 -0.00166 -0.00149 -0.00165 -0.00162 0.00010 0.00005 -0.00006 -0.00010 0.00151 0.00142 0.00146 0.00167 0.00158 0.00162 -0.00006 -0.00015 -0.00001 -0.00010 0.00002 -0.00003 0.00007 0.00002 -0.00007 -0.00001 0.00003 0.00008 2.78923 1.87783 2.70823 1.94646 2.68978 2.70290 2.87306 2.68309 2.87659 2.67383 2.66687 2.07119 2.09965 2.09294 2.07941 2.66275 2.06471 2.09187 2.08464 2.09100 2.07101 1.79770 1.98470 1.85132 1.99668 2.07221 2.13723 2.07370 2.08732 2.11569 2.08016 2.04978 2.11350 2.11799 2.10816 2.08122 2.09380 1.95280 1.93769 1.95498 1.86882 1.86397 1.88114 2.07938 2.08404 2.11938 1.95318 1.92955 1.95466 1.87548 1.86974 1.87735 2.10129 2.09480 2.08707 1.98241 -2.09128 2.86525 -0.34189 0.73428 -2.47286 -0.00520 3.13966 3.12658 -0.01174 3.07901 0.00315 -0.05313 -3.12900 1.99004 -2.20637 -0.10244 -1.16137 0.92540 3.02934 0.00365 -3.14069 -3.14115 -0.00231 1.07917 -3.11407 -1.02078 -2.05916 0.03079 2.12408 -3.07289 0.09787 0.00059 -3.11184 0.00014 3.13381 -3.13868 -0.00502 -0.00225 -3.13595 3.10956 -0.02413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000015 0.005469 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.682791e-07 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 2 3 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 2 21 5 20 4 5 7 6 9 8 10 11 12 13 14 10 15 16 17 18 19 1.476 0.9937 1.4329 1.03 1.4233 1.4304 1.5203 1.4198 1.5222 1.415 1.4112 1.096 1.1111 1.1076 1.1004 1.409 1.0926 1.107 1.1031 1.1065 1.0959 -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 = 0.0|-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 2 1 1 5 4 4 5 3 3 6 2 2 3 4 4 10 3 3 3 12 12 13 5 5 10 4 4 4 16 16 17 6 6 8 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 21 5 20 20 5 7 7 6 9 9 3 8 8 10 11 11 12 13 14 13 14 14 10 15 15 16 17 18 17 18 18 8 19 19 103.0003 113.7148 106.084 114.4042 118.7316 122.4487 118.8174 119.5972 121.2191 119.1835 117.4571 121.0895 121.3436 120.7867 119.2438 119.9694 111.8868 111.0302 112.0108 107.0783 106.7927 107.7757 119.1442 119.3937 121.4403 111.914 110.5546 111.9905 107.4591 107.1252 107.5646 120.3961 120.0228 119.5796 -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 21 21 1 1 20 20 5 5 7 7 4 4 7 7 4 4 4 5 5 5 3 3 9 9 3 3 3 6 6 6 2 2 3 3 4 4 11 11 5 5 15 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 4 4 5 5 5 5 6 6 6 6 8 8 8 2 2 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 5 20 3 8 3 8 6 9 6 9 2 8 2 8 12 13 14 12 13 14 10 11 10 11 16 17 18 16 17 18 10 15 10 15 8 19 8 19 6 19 6 113.7148 -119.6784 164.0325 -19.7266 41.9195 -141.8396 -0.2885 179.8903 179.1473 -0.6739 176.4039 0.1731 -3.0527 -179.2835 114.1082 -126.3191 -5.7744 -66.4564 53.1163 173.661 0.2035 -179.9512 -179.9716 -0.1264 61.7451 -178.5045 -58.5698 -118.0768 1.6736 121.6083 -176.0601 5.6161 0.0341 -178.2897 0.007 179.5556 -179.8371 -0.2885 -0.1252 -179.6758 178.1631 -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 0 126.0917 AuxInfo=1/0/N:9,7,10,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3CC3CC3HHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s3;s5;s4;s6s8;s6;s7;s7;s7;s8;s9;s9;s9;s10;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.370877 0.000000 3.706614 2.441796 0.000000 4.855055 3.714096 1.394943 0.000000 2.439265 1.412656 1.394787 2.415962 0.000000 5.061103 4.202348 2.416092 1.394891 2.789799 0.000000 4.241085 2.871778 1.496663 2.503125 2.506195 3.785845 0.000000 2.827024 2.420695 2.415884 2.789696 1.394790 2.416061 3.787760 0.000000 6.200351 4.957147 2.515373 1.493474 3.792562 2.488191 2.911387 4.282999 0.000000 4.221831 3.700186 2.789680 2.415933 2.415904 1.394908 4.286340 1.394856 3.774639 0.000000 6.118963 5.288899 3.407547 2.165201 3.876448 1.086767 4.666419 3.394143 2.703020 2.144135 0.000000 4.138883 2.853760 2.135549 3.211567 2.814461 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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 1.13242 0.85929 0.96068 0.92473 0.98027 1.26587 1.17340 0.25767 0.45057 0.36099 1.15902 0.83131 0.81435 0.72235 0.84671 0.94647 1.30651 0.09653 0.18939 0.52667 1.17422 0.81394 0.74588 0.35238 0.91885 0.89239 0.83762 -0.06952 -0.06333 0.23278 1.17435 0.81391 0.75726 0.36323 0.90743 0.93046 0.77091 -0.18567 -0.11627 0.20863 1.17435 0.81390 0.76625 0.30227 0.84753 0.93821 0.81355 -0.06768 -0.11587 0.18867 1.17432 0.81407 0.74837 0.51665 0.93071 0.91830 0.79850 0.21632 0.10886 0.26901 1.17413 0.81428 0.72060 0.73813 0.94325 0.89436 0.92143 0.30077 0.15794 0.21236 1.17426 0.81412 0.74494 0.52933 0.94593 0.90782 0.80858 0.15420 0.09316 0.26598 1.17415 0.81426 0.72457 0.71859 0.89674 0.93142 0.92515 0.19245 0.26180 0.21728 1.17438 0.81411 0.75551 0.50292 0.92419 0.94179 0.75683 -0.06181 0.14900 0.24840 0.52187 0.24382 0.51313 0.25617 0.51409 0.26546 0.51615 0.21490 0.51600 0.22696 0.51391 0.25851 0.51577 0.24777 0.51380 0.25726 0.52166 0.25477 0.50212 0.18288 0.49963 0.14511 0.8123 -2.5216 1.5719 3.0804 -52.4708 -53.5247 -62.5645 -4.0629 6.4934 -0.5079 3.7158 2.6620 -6.3778 -4.0629 6.4934 -0.5079 23.3184 14.7538 -0.3302 8.9719 -8.5667 24.3310 8.4292 -1.5869 -0.5068 -2.0548 -1146.0518 -662.0687 -80.9117 -61.4484 89.8821 -22.0210 0.5507 -0.2417 0.1028 -298.5210 -213.6417 -136.0689 -7.8118 -0.7454 -0.3295 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:9,7,10,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3CC3CC3HHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s3;s5;s4;s6s8;s6;s7;s7;s7;s8;s9;s9;s9;s10;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.475994 0.000000 3.735050 2.447362 0.000000 4.882173 3.747586 1.423291 0.000000 2.435802 1.432941 1.430416 2.455440 0.000000 5.055265 4.243204 2.457214 1.419842 2.812238 0.000000 4.263182 2.825458 1.520344 2.580552 2.540484 3.870787 0.000000 2.795346 2.479805 2.480699 2.850903 1.414969 2.447273 3.854852 0.000000 6.265615 5.013577 2.566882 1.522234 3.865626 2.537896 3.028110 4.372705 0.000000 4.199262 3.755707 2.845250 2.461446 2.435038 1.411232 4.364703 1.409024 3.844275 0.000000 6.122376 5.339045 3.446659 2.176618 3.908253 1.096016 4.753446 3.438638 2.723152 2.176724 0.000000 4.193664 2.916402 2.192128 3.285947 2.913229 4.502329 1.111105 4.247448 3.724056 4.884914 5.398982 0.000000 4.131034 2.681469 2.178681 3.342499 2.807511 4.528377 1.107550 4.160423 3.852523 4.852767 5.451348 1.784384 0.000000 5.354212 3.911917 2.185467 2.704764 3.468293 4.116856 1.100380 4.660892 2.550065 4.908097 4.812072 1.775346 1.783714 0.000000 2.421045 2.707269 3.462392 3.943057 2.171061 3.445453 4.711328 1.092606 5.464940 2.187506 4.352022 4.992991 4.886472 5.608028 0.000000 6.604617 5.247139 2.915143 2.190968 4.254144 3.270237 3.028088 4.903275 1.106964 4.498538 3.478713 3.895183 3.611638 2.339904 5.979516 0.000000 7.049012 5.891767 3.474190 2.171002 4.626318 2.610277 4.116168 4.852846 1.103132 4.020230 2.327092 4.785212 4.923539 3.642657 5.926026 1.781855 0.000000 6.506976 5.252023 2.895444 2.191584 4.240782 3.291454 2.995630 4.904691 1.106525 4.514601 3.511888 3.402534 3.969132 2.384893 5.971951 1.780766 1.782703 0.000000 4.837761 4.644927 3.941166 3.452425 3.428748 2.177231 5.460595 2.170473 4.714542 1.095935 2.507082 5.959547 5.926824 5.986637 2.520116 5.390856 4.692978 5.411658 0.000000 2.020366 1.030017 2.657018 4.046749 2.081802 4.770394 2.546286 3.292304 5.125951 4.474519 5.849776 2.282086 2.452419 3.633534 3.585430 5.353803 6.089180 5.155019 5.417696 0.000000 0.993704 1.955989 4.266447 5.407752 2.976556 5.546922 4.746219 3.249361 6.790211 4.639704 6.602216 4.812029 4.404662 5.821525 2.761847 7.009591 7.572230 7.132652 5.212805 2.608779 0.000000 2.1617944 1.0390595 0.7114105 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 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= 3292 LenP2D= 11806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.00D-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 -440.544068082350 -440.611155574208 -0.067087491858 -440.750698285190 -0.139542710982 -440.763127253436 -0.012428968246 -440.774503769056 -0.011376515621 -440.774978087674 -0.000474318617 -440.774998300518 -0.000020212844 -440.775001054546 -0.000002754028 -440.774969167467 0.000031887079 -440.774969364200 -0.000000196732 -440.774969402913 -0.000000038714 -440.774969522534 -0.000000119621 -440.774969527127 -0.000000004593 -440.774969527187 -0.000000000060 -440.774969527200 -0.000000000013 -440.774969527200 0.000000000000 -440.774969527 16 4.392742731521e+02 -2.061900777159e+03 6.646834031260e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29210688. 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. 3.19587279e-01 -9.92074371e-01 6.18414377e-01 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 0.030005471 0.019871345 -0.013572449 -0.060192672 -0.025047544 0.000305549 -0.012499025 -0.020158556 -0.000685413 -0.008971796 0.005987365 -0.000168506 0.035360558 0.001712296 0.001397461 -0.006675495 0.013848807 -0.000101812 0.005196673 -0.006322713 0.000163908 0.006858303 0.022662521 0.000263144 -0.009229105 0.000328096 -0.000150937 0.001627260 0.004705236 0.000335163 -0.006595796 0.000814142 -0.000078147 0.005928028 -0.006386913 -0.005567383 0.006106072 -0.006530920 0.005529636 -0.005429640 0.001236781 -0.000029096 0.006582736 -0.001599568 -0.000604998 -0.002499599 -0.007769811 0.003302731 -0.002823616 0.004324005 0.000020194 -0.002374767 -0.007736000 -0.003149474 0.000822280 0.006635930 -0.000035722 0.000371139 -0.007492291 -0.006652416 0.018432990 0.006917791 0.019478568 0.060192672 0.012642692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -440.795807783034 -440.795821621614 -0.000013838580 -440.795821526961 0.000000094653 -440.795821704812 -0.000000177851 -440.795821713235 -0.000000008423 -440.795821714566 -0.000000001331 -440.795821714599 -0.000000000033 -440.795821714614 -0.000000000015 -440.795821714624 -0.000000000010 -440.795821715 9 4.385607716852e+02 -2.045114202957e+03 6.567265036907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29209412. 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. (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 -18.800454 -14.052729 -9.934961 -9.906581 -9.906070 -9.894608 -9.893587 -9.889171 -9.887832 -9.886388 -0.978139 -0.804200 -0.750112 -0.697502 -0.668760 -0.623540 -0.602395 -0.531342 -0.519861 -0.470607 -0.458631 -0.423784 -0.402947 -0.387546 -0.374454 -0.367401 -0.356881 -0.352810 -0.344760 -0.332718 -0.306524 -0.299151 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0.02606 -0.16542 -0.55087 -0.80339 1.09924 -0.17806 0.06623 0.03785 -0.18022 0.02703 -0.08922 0.19854 -0.07365 0.06004 -0.07562 0.07125 -0.15247 -0.21920 0.21445 0.13318 0.12449 -0.05407 -0.03485 -0.12145 -0.01361 -0.04018 -0.11510 0.10674 0.03342 0.00680 -0.10298 -0.08162 -0.11608 0.11206 0.10217 -0.15718 -0.01274 -0.02346 0.03874 -0.22840 0.01601 -0.20022 0.05358 -0.13264 -0.02210 0.06378 0.12767 0.02480 0.31659 0.24291 0.21890 0.20311 -0.09545 1.46536 -0.12638 -1.29205 0.12124 -0.41472 0.13718 -0.20053 0.02426 -0.00209 0.01805 -0.09788 -0.12586 0.00151 0.04247 0.12272 -0.21859 -0.00839 -0.19219 0.03748 -0.13552 -0.10698 -0.01862 -0.01567 0.00428 -0.00994 -0.02031 -0.00636 -0.01064 -0.01942 -0.00820 0.00176 -0.04600 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 1.13253 0.85925 0.96442 0.93641 0.98683 1.26086 1.12461 0.29789 0.47469 0.38130 1.15955 0.83067 0.85511 0.82632 0.81945 0.92810 1.20817 0.10279 0.17353 0.46556 1.17433 0.81396 0.74550 0.42194 0.90178 0.88315 0.81225 -0.06739 -0.07033 0.23029 1.17442 0.81397 0.75562 0.40563 0.89220 0.91534 0.76287 -0.16159 -0.13002 0.21381 1.17440 0.81392 0.76572 0.37476 0.84396 0.92143 0.80475 -0.08250 -0.07433 0.20752 1.17437 0.81410 0.74965 0.53590 0.92568 0.90730 0.78564 0.19541 0.10220 0.26760 1.17418 0.81431 0.71878 0.74778 0.93916 0.87841 0.91696 0.28999 0.15882 0.22531 1.17433 0.81413 0.74759 0.53302 0.94319 0.89645 0.79246 0.14474 0.07884 0.26518 1.17420 0.81429 0.72254 0.73337 0.88337 0.92533 0.91983 0.18760 0.25808 0.22174 1.17441 0.81415 0.75495 0.51833 0.91325 0.93641 0.75520 -0.05060 0.14144 0.24974 0.51717 0.25544 0.50838 0.26612 0.50721 0.24729 0.51289 0.23152 0.51196 0.23290 0.50871 0.26274 0.51233 0.25600 0.50899 0.26262 0.51657 0.26242 0.50017 0.20023 0.48455 0.14928 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 -0.418789 -0.369268 0.154527 0.357741 0.250360 -0.457851 -0.863696 -0.389924 -0.840338 -0.207271 0.227389 0.225497 0.245506 0.255593 0.255138 0.228556 0.231665 0.228399 0.221003 0.299600 0.366164 0.00000 3.80684541e-02 -5.74920264e-01 2.35533713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0968 -1.4613 0.5987 1.5821 -52.8105 -53.7671 -63.4038 -0.4296 4.4717 1.7253 3.8500 2.8934 -6.7433 -0.4296 4.4717 1.7253 21.0989 18.4967 -6.7529 5.2194 5.6413 18.3931 7.0689 0.1195 -4.6092 4.6176 -1151.2638 -682.0876 -85.9341 -13.2407 77.8097 -18.7107 4.8764 -9.1314 2.3200 -313.2137 -223.7195 -140.7189 8.3171 -8.8422 1.2297 0 -440.7958217 4.249E-9 2.83E-5 2.8623484,2.1511521,-5.0135005,-0.319427,3.324616,1.2827149 C01 [X(C8H11N1O1)] 0.0380685 -0.5749203 0.2355337 @ -0.000037613 -0.000027314 0.000005534 0.000067025 -0.000060060 -0.000026869 0.000095742 -0.000026891 0.000016251 -0.000048338 0.000044152 0.000001435 -0.000114096 0.000073207 0.000008980 0.000002122 -0.000023607 0.000010808 -0.000012157 -0.000017097 0.000003309 0.000045372 -0.000023227 -0.000030151 0.000004950 -0.000002520 -0.000003656 -0.000012060 0.000008190 -0.000006615 -0.000001722 0.000005742 -0.000003607 0.000007204 -0.000002193 0.000015749 0.000009661 0.000007358 0.000000668 0.000003859 0.000008089 -0.000001808 -0.000007850 0.000004220 0.000001146 0.000000394 0.000008921 0.000009682 -0.000003510 0.000003843 -0.000003413 -0.000002059 -0.000001360 0.000007406 -0.000000831 -0.000000091 -0.000008336 0.000008981 0.000010604 -0.000010240 -0.000005074 0.000010034 0.000013727 126.0917 AuxInfo=1/0/N:9,7,10,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3CC3CC3HHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s3;s5;s4;s6s8;s6;s7;s7;s7;s8;s9;s9;s9;s10;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000145678 EM64L-G09RevD.01 21-Jul-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:9,7,10,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3CC3CC3HHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s3;s5;s4;s6s8;s6;s7;s7;s7;s8;s9;s9;s9;s10;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23554.inp" -scrdir="/scratch/" chk=000145678-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 000145678 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| 0.000100 0.000030 0.017383 0.003772 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.550288e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 509.0311022285 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:9,7,10,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3CC3CC3HHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s3;s5;s4;s6s8;s6;s7;s7;s7;s8;s9;s9;s9;s10;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.475994 0.000000 3.735050 2.447362 0.000000 4.882174 3.747586 1.423291 0.000000 2.435802 1.432941 1.430416 2.455441 0.000000 5.055264 4.243203 2.457214 1.419842 2.812237 0.000000 4.263182 2.825458 1.520345 2.580552 2.540483 3.870787 0.000000 2.795346 2.479805 2.480699 2.850903 1.414969 2.447273 3.854852 0.000000 6.265615 5.013578 2.566882 1.522234 3.865626 2.537896 3.028111 4.372705 0.000000 4.199262 3.755707 2.845249 2.461446 2.435038 1.411232 4.364703 1.409024 3.844275 0.000000 6.122376 5.339045 3.446659 2.176618 3.908253 1.096017 4.753446 3.438638 2.723152 2.176725 0.000000 4.193663 2.916402 2.192128 3.285947 2.913229 4.502328 1.111105 4.247448 3.724057 4.884913 5.398982 0.000000 4.131034 2.681469 2.178682 3.342500 2.807511 4.528377 1.107551 4.160423 3.852524 4.852767 5.451349 1.784384 0.000000 5.354212 3.911917 2.185467 2.704764 3.468293 4.116855 1.100380 4.660891 2.550065 4.908096 4.812072 1.775346 1.783714 0.000000 2.421045 2.707268 3.462391 3.943057 2.171061 3.445452 4.711328 1.092606 5.464940 2.187505 4.352021 4.992991 4.886472 5.608027 0.000000 6.604617 5.247139 2.915144 2.190968 4.254144 3.270237 3.028089 4.903276 1.106964 4.498538 3.478714 3.895184 3.611638 2.339904 5.979516 0.000000 7.049012 5.891767 3.474190 2.171001 4.626319 2.610277 4.116168 4.852846 1.103132 4.020230 2.327092 4.785212 4.923539 3.642657 5.926026 1.781855 0.000000 6.506976 5.252024 2.895444 2.191584 4.240783 3.291454 2.995630 4.904691 1.106525 4.514601 3.511889 3.402534 3.969132 2.384893 5.971951 1.780766 1.782704 0.000000 4.837761 4.644926 3.941166 3.452425 3.428749 2.177231 5.460595 2.170473 4.714542 1.095935 2.507083 5.959547 5.926824 5.986637 2.520116 5.390857 4.692978 5.411659 0.000000 2.020367 1.030018 2.657018 4.046749 2.081802 4.770394 2.546286 3.292304 5.125951 4.474519 5.849776 2.282086 2.452419 3.633533 3.585430 5.353803 6.089180 5.155019 5.417696 0.000000 0.993705 1.955989 4.266447 5.407753 2.976556 5.546922 4.746219 3.249361 6.790211 4.639703 6.602216 4.812028 4.404662 5.821524 2.761847 7.009591 7.572230 7.132652 5.212805 2.608779 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:9,7,10,6,8,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3CC3CC3HHHHHHHHHHH/rB:s1;;s3;s2s3;s4;s3;s5;s4;s6s8;s6;s7;s7;s7;s8;s9;s9;s9;s10;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1617945 1.0390594 0.7114105 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= 3292 LenP2D= 11806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.00D-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 -440.597386895533 -440.651835985625 -0.054449090092 -440.766438750790 -0.114602765165 -440.782685394223 -0.016246643434 -440.795523422280 -0.012838028057 -440.795816298369 -0.000292876088 -440.795840456618 -0.000024158249 -440.795844896623 -0.000004440005 -440.795828497342 0.000016399281 -440.795828614152 -0.000000116810 -440.795828693407 -0.000000079255 -440.795828725963 -0.000000032555 -440.795828730268 -0.000000004305 -440.795828730470 -0.000000000202 -440.795828730499 -0.000000000029 -440.795828730501 -0.000000000002 -440.795828731 16 4.385607288749e+02 -2.045114126393e+03 6.567264665592e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29209616. 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=29207616. 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= 2.46D+02 8.27D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 5.49D+01 1.06D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 1.86D-01 6.36D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 4.08D-05 6.96D-04. 35 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 4.77D-09 1.44D-05. 3 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 5.71D-13 7.55D-08. 2 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 3.31D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 292 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.774 1.219 111.534 2.822 -0.323 52.713 236.997 7.307 213.159 5.173 0.348 82.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT597.800S 2017-07-21T14:32:42.000+02:00 -18.80045 -14.05273 -9.93496 -9.90658 -9.90607 -9.89461 -9.89359 -9.88917 -9.88783 -9.88639 -0.97814 -0.80420 -0.75011 -0.69750 -0.66876 -0.62354 -0.60240 -0.53134 -0.51986 -0.47061 -0.45863 -0.42379 -0.40295 -0.38755 -0.37445 -0.36740 -0.35688 -0.35281 -0.34476 -0.33272 -0.30652 -0.29915 -0.28747 -0.25474 -0.24461 -0.20354 -0.17421 -0.02437 -0.01769 0.00794 0.05497 0.07813 0.10032 0.10579 0.11223 0.12310 0.13844 0.14761 0.15690 0.16702 0.16937 0.17878 0.19036 0.19682 0.21963 0.23684 0.24311 0.26397 0.28516 0.29430 0.29438 0.30305 0.32850 0.33545 0.34960 0.36716 0.37624 0.38392 0.38810 0.39774 0.42005 0.42682 0.43802 0.44227 0.44711 0.45521 0.47009 0.50968 0.52966 0.54124 0.56473 0.58903 0.62029 0.63819 0.66285 0.68674 0.69751 0.71530 0.76464 0.77342 0.81102 0.85895 0.88598 0.90332 0.94271 0.95325 0.97601 0.99539 1.03866 1.04539 1.08652 1.10692 1.13422 1.15265 1.17604 1.21148 1.25926 1.26872 1.35885 1.43568 1.47112 1.61729 22.30595 22.56215 22.60377 22.63023 22.63956 22.67950 22.71692 22.80863 31.48680 41.43898 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 -0.418794 -0.369266 0.154435 0.357745 0.250385 -0.457850 -0.863677 -0.389871 -0.840362 -0.207279 0.227395 0.225501 0.245516 0.255591 0.255116 0.228566 0.231671 0.228407 0.221006 0.299602 0.366165 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 -0.052629 -0.069664 0.154435 0.357745 0.250385 -0.230454 -0.137069 -0.134755 -0.151719 0.013727 0.00000 -2.83541326e-02 -5.76091789e-01 -2.33999463e-01 1.27774390e+02 1.21851903e+00 1.11533896e+02 2.82236428e+00 -3.23247899e-01 5.27127180e+01 -17.8515 -8.0804 -0.0002 0.0003 0.0007 4.1517 81.3695 120.8917 163.8454 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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