Gaussian 09 GINC-KIMIK2035 CBGUSER 000144708 EM64L-G09RevD.01 20-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 142.09109999999998 0 1 AuxInfo=1/0/N:8,9,11,7,4,6,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3C3CCC3CHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s6;s1s2s5;s1;s7;s3;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21048.inp" -scrdir="/scratch/" chk=000144708.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 000144708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 11 11 11 10 11 10 5 6 13 5 7 8 10 7 9 12 14 15 16 17 18 19 20 21 22 1.3774 1.4316 1.2521 1.3705 1.3705 1.0111 1.3774 1.4169 1.477 1.4298 1.3773 1.4747 1.0816 1.0948 1.0948 1.0951 1.0949 1.0948 1.0948 1.0938 1.0931 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 5 5 6 5 5 7 3 3 4 3 3 7 4 4 6 4 4 4 14 14 15 6 6 6 17 17 18 1 1 2 1 1 1 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 6 13 13 7 8 8 4 10 10 7 9 9 6 12 12 14 15 16 15 16 16 17 18 19 18 19 19 2 5 5 20 21 22 21 22 22 117.8119 109.576 125.2102 125.2138 107.3774 126.7549 125.8677 107.8353 123.3871 128.7776 107.8431 121.3424 130.8144 107.3682 127.0483 125.5835 110.7914 110.787 111.2892 108.5985 107.6234 107.6194 111.1549 110.7144 110.7186 107.8906 107.8806 108.3637 122.1136 112.5223 125.3641 110.0824 108.1823 110.0862 108.8771 110.6801 108.876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 6 6 13 13 5 5 13 13 7 7 8 8 5 5 8 8 5 5 5 7 7 7 3 3 4 4 3 3 9 9 3 3 3 7 7 7 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 11 11 11 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 9 2 5 20 21 22 4 10 4 10 7 9 7 9 3 10 3 10 6 12 6 12 14 15 16 14 15 16 1 2 1 2 4 12 4 12 17 18 19 17 18 19 -0.0003 -179.9408 -61.1398 -179.9995 61.1399 -0.0382 179.9703 -179.9969 0.0116 0.0461 -179.961 -179.9952 -0.0023 0.0155 -179.9936 179.9617 -0.0474 0.0124 179.9745 -179.9345 0.0277 -60.2762 60.3235 -179.9803 119.6605 -119.7398 -0.0436 -0.0647 179.9972 179.9457 0.0076 -0.0354 -179.9983 179.9725 0.0097 179.9924 -60.1068 60.1015 -0.0165 119.8843 -119.9074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3712 LenP2D= 13043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.18D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01070 0.01100 0.01273 0.01613 0.01695 0.01709 0.01991 0.02003 0.02082 0.02098 0.02188 0.02239 0.06067 0.06916 0.07252 0.07338 0.07486 0.09653 0.10704 0.12676 0.15093 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16035 0.16054 0.16339 0.19153 0.23517 0.24381 0.24967 0.25000 0.25016 0.25110 0.26038 0.33714 0.33985 0.34253 0.34261 0.34264 0.34266 0.34331 0.34377 0.34605 0.34855 0.35140 0.35718 0.37238 0.39651 0.41247 0.43082 0.44284 0.45794 0.47989 0.51023 0.52520 0.80829 RFO step: Lambda=-3.15672803D-07. 1 2 0.00044825 0.00000016 0.00000079 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.69140 2.79176 2.38012 2.65668 2.61661 1.92686 2.67970 2.70521 2.84598 2.73867 2.67035 2.83888 2.05884 2.08830 2.08829 2.08492 2.08215 2.09193 2.09193 2.08515 2.07803 2.08515 2.00603 1.92112 2.13732 2.22475 1.85562 2.20705 2.22052 1.88055 2.13328 2.26936 1.86754 2.13768 2.27796 1.89996 2.19873 2.18450 1.94295 1.94294 1.93465 1.84967 1.89538 1.89539 1.91953 1.95453 1.95454 1.87747 1.87747 1.87688 2.13408 1.92604 2.22307 1.92774 1.83298 1.92774 1.93770 1.89971 1.93770 0.00000 3.14159 -1.05125 3.14159 1.05125 -0.00005 3.14155 -3.14159 0.00001 0.00011 -3.14155 -3.14154 -0.00001 -0.00002 3.14156 -3.14158 0.00000 0.00009 -3.14158 -3.14153 -0.00002 -1.03001 1.02960 3.14139 2.11162 -2.11195 -0.00016 0.00001 3.14159 -3.14158 0.00001 -0.00012 3.14155 3.14154 0.00002 3.14151 -1.05510 1.05491 -0.00017 2.08641 -2.08676 0.00009 -0.00024 -0.00006 0.00002 -0.00003 -0.00001 -0.00001 0.00011 0.00002 0.00002 0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00006 0.00000 0.00002 0.00002 0.00000 0.00007 0.00000 0.00005 0.00002 0.00005 -0.00007 -0.00005 0.00004 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00006 0.00004 0.00006 0.00004 -0.00007 0.00002 -0.00007 0.00000 0.00000 -0.00003 0.00000 0.00003 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 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00051 -0.00002 -0.00013 -0.00001 -0.00004 -0.00005 0.00025 -0.00010 0.00003 -0.00002 -0.00001 -0.00002 -0.00008 -0.00008 0.00007 -0.00009 -0.00003 -0.00003 -0.00004 0.00007 -0.00004 0.00044 -0.00004 0.00039 -0.00035 0.00006 0.00008 -0.00014 0.00004 0.00007 -0.00011 0.00017 -0.00009 -0.00008 -0.00022 0.00024 -0.00002 0.00010 0.00010 0.00008 0.00045 -0.00037 -0.00037 0.00026 -0.00003 -0.00003 -0.00008 -0.00009 -0.00004 -0.00006 0.00005 0.00003 0.00015 0.00007 0.00015 -0.00044 0.00048 -0.00044 0.00005 -0.00003 -0.00040 0.00000 0.00040 -0.00003 -0.00003 0.00000 0.00000 0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00034 0.00035 0.00001 -0.00035 0.00034 -0.00001 0.00004 -0.00005 0.00004 -0.00005 -0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00006 -0.00004 -0.00001 0.00004 -0.00006 0.00036 -0.00034 -0.00008 0.00009 -0.00010 0.00001 -0.00005 0.00006 0.00009 0.00001 0.00007 0.00009 -0.00006 0.00003 0.00004 0.00013 0.00006 0.00010 0.00010 0.00003 0.00017 0.00003 -0.00018 0.00008 0.00010 -0.00018 -0.00022 0.00007 0.00015 0.00009 0.00001 -0.00010 -0.00020 0.00012 0.00008 0.00024 -0.00006 -0.00018 0.00013 0.00015 -0.00010 0.00006 -0.00013 -0.00013 -0.00014 0.00010 0.00008 0.00001 0.00001 -0.00006 0.00007 -0.00036 0.00028 0.00017 0.00032 0.00016 -0.00029 -0.00007 -0.00029 -0.00003 0.00001 -0.00006 0.00000 0.00007 0.00016 0.00015 0.00000 -0.00001 -0.00032 -0.00017 -0.00015 0.00000 0.00007 0.00008 0.00000 0.00001 -0.00026 -0.00004 -0.00019 0.00004 -0.00010 0.00017 0.00004 -0.00018 0.00009 -0.00004 0.00000 0.00004 -0.00002 0.00003 0.00036 0.00013 0.00019 -0.00003 -0.00009 -0.00011 -0.00006 0.00010 0.00008 0.00013 0.00018 -0.00085 -0.00010 -0.00004 -0.00010 -0.00004 -0.00009 0.00030 -0.00001 0.00004 0.00005 0.00008 -0.00007 -0.00005 -0.00005 0.00020 -0.00003 0.00007 0.00007 -0.00001 0.00024 -0.00001 0.00026 0.00004 0.00049 -0.00053 -0.00016 0.00015 0.00001 0.00013 0.00009 -0.00021 -0.00003 0.00003 0.00000 0.00002 0.00019 -0.00021 0.00023 0.00025 -0.00002 0.00051 -0.00049 -0.00049 0.00012 0.00007 0.00005 -0.00008 -0.00008 -0.00010 0.00001 -0.00031 0.00031 0.00032 0.00040 0.00031 -0.00072 0.00041 -0.00072 0.00002 -0.00002 -0.00046 0.00000 0.00046 0.00013 0.00012 0.00000 -0.00001 -0.00027 -0.00014 -0.00013 0.00000 0.00006 0.00007 -0.00002 -0.00001 -0.00023 -0.00004 -0.00015 0.00004 -0.00043 0.00052 0.00005 -0.00053 0.00043 -0.00005 0.00003 -0.00001 0.00002 -0.00002 0.00031 0.00012 0.00016 -0.00003 -0.00008 -0.00005 -0.00009 0.00009 0.00012 0.00007 2.69158 2.79092 2.38002 2.65663 2.61651 1.92683 2.67960 2.70551 2.84596 2.73872 2.67041 2.83896 2.05877 2.08825 2.08824 2.08512 2.08212 2.09200 2.09200 2.08514 2.07827 2.08514 2.00629 1.92116 2.13781 2.22422 1.85546 2.20719 2.22053 1.88068 2.13337 2.26914 1.86751 2.13771 2.27797 1.89998 2.19892 2.18429 1.94319 1.94319 1.93463 1.85018 1.89488 1.89490 1.91965 1.95460 1.95459 1.87739 1.87739 1.87677 2.13409 1.92573 2.22337 1.92805 1.83338 1.92805 1.93698 1.90013 1.93698 0.00002 3.14157 -1.05172 3.14159 1.05171 0.00008 -3.14152 -3.14159 0.00000 -0.00016 3.14150 3.14151 -0.00001 0.00004 -3.14155 3.14158 -0.00001 -0.00014 3.14157 3.14150 0.00002 -1.03045 1.03012 3.14144 2.11109 -2.11153 -0.00021 0.00004 3.14158 -3.14155 -0.00001 0.00019 -3.14152 -3.14148 0.00000 3.14143 -1.05515 1.05482 -0.00008 2.08653 -2.08669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000039 0.001760 0.000448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.575099e-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 R22 1 1 2 3 3 3 4 4 4 5 6 6 7 8 8 8 9 9 9 11 11 11 10 11 10 5 6 13 5 7 8 10 7 9 12 14 15 16 17 18 19 20 21 22 1.4242 1.4773 1.2595 1.4059 1.3847 1.0197 1.418 1.4315 1.506 1.4492 1.4131 1.5023 1.0895 1.1051 1.1051 1.1033 1.1018 1.107 1.107 1.1034 1.0996 1.1034 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 5 5 6 5 5 7 3 3 4 3 3 7 4 4 6 4 4 4 14 14 15 6 6 6 17 17 18 1 1 2 1 1 1 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 6 13 13 7 8 8 4 10 10 7 9 9 6 12 12 14 15 16 15 16 16 17 18 19 18 19 19 2 5 5 20 21 22 21 22 22 114.9371 110.0718 122.4594 127.4688 106.319 126.4545 127.2266 107.7475 122.228 130.0245 107.0023 122.4801 130.5176 108.8595 125.9781 125.1624 111.3231 111.3225 110.8474 105.9783 108.5971 108.598 109.981 111.9862 111.9869 107.571 107.5712 107.5372 122.2738 110.354 127.3722 110.4511 105.0222 110.4513 111.0223 108.8454 111.0223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001 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 11 11 10 10 10 6 6 13 13 5 5 13 13 7 7 8 8 5 5 8 8 5 5 5 7 7 7 3 3 4 4 3 3 9 9 3 3 3 7 7 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 11 11 11 5 5 5 5 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 9 2 5 20 21 22 4 10 4 10 7 9 7 9 3 10 3 10 6 12 6 12 14 15 16 14 15 16 1 2 1 2 4 12 4 12 17 18 19 17 18 0.0001 179.9996 -60.2322 179.9999 60.232 -0.0031 -180.0026 -179.9999 0.0006 0.0063 180.0026 180.0029 -0.0008 -0.0013 -180.0019 180.0005 0.0 0.0052 180.0007 180.0033 -0.0011 -59.0155 58.9917 179.9885 120.9868 -121.0061 -0.0093 0.0004 179.9999 -179.999 0.0005 -0.0071 -180.0026 -180.003 0.0014 179.995 -60.4528 60.4421 -0.0096 119.5426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,9,11,7,4,6,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3C3CCC3CHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s6;s1s2s5;s1;s7;s3;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301908 0.000000 2.714584 3.626201 0.000000 3.668422 3.017657 2.220753 0.000000 2.334589 2.384248 1.370451 1.377419 0.000000 4.067984 4.620912 1.370496 2.251610 2.239419 0.000000 4.525423 4.361173 2.220844 1.416879 2.251798 1.377349 0.000000 4.502059 3.035105 3.657575 1.477025 2.552201 3.682694 2.577114 0.000000 5.121522 6.018048 2.481072 3.705930 3.640007 1.474744 2.593692 5.096357 0.000000 1.377390 1.252150 2.465581 2.531518 1.429814 3.608566 3.654353 3.157501 4.924064 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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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 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|22 H 1S|2S 1.13225 0.85945 0.93956 0.87229 1.04980 1.13664 1.27986 0.22590 0.31324 0.48235 1.13250 0.85920 0.97160 0.85960 1.22277 1.12710 1.03756 0.35859 0.29850 0.39191 1.15910 0.83110 0.83252 0.70697 0.99726 1.01096 1.13842 0.10279 0.17287 0.44482 1.17432 0.81400 0.75864 0.33281 0.90952 0.92666 0.78325 -0.09838 -0.11973 0.20150 1.17414 0.81396 0.75183 0.31381 0.90502 0.85279 0.91378 0.01765 -0.00762 0.22959 1.17433 0.81414 0.76376 0.25848 0.82407 0.94425 0.82347 -0.14639 -0.04467 0.20768 1.17425 0.81412 0.74243 0.53639 0.93228 0.90508 0.83553 0.21814 0.11933 0.27818 1.17413 0.81432 0.72539 0.70441 0.94277 0.87988 0.93921 0.20768 0.16742 0.23943 1.17412 0.81433 0.72333 0.70348 0.91745 0.91556 0.93528 0.21123 0.21282 0.20804 1.17450 0.81384 0.79901 0.19483 0.92740 0.80132 0.76694 0.10137 0.07817 0.18164 1.17429 0.81435 0.75092 0.65335 0.69525 0.98002 0.98677 0.05296 0.19704 0.20517 0.51791 0.21716 0.49218 0.17855 0.51026 0.24793 0.51024 0.24794 0.51555 0.26910 0.51144 0.23653 0.51198 0.25018 0.51199 0.25016 0.51452 0.24556 0.51684 0.25464 0.51452 0.24558 -1.5136 -3.4245 0.0030 3.7440 -57.1135 -60.4715 -66.3840 -5.4696 0.0019 0.0034 4.2095 0.8515 -5.0610 -5.4696 0.0019 0.0034 8.8073 -9.1790 -0.0126 -9.3801 -28.2919 0.0287 7.7573 0.1014 -0.0023 -0.0074 -1558.7825 -793.9142 -85.3335 -83.6638 -0.0047 -17.4954 -0.0083 0.0071 -0.0066 -410.2824 -305.9208 -149.3518 -0.0137 0.0128 8.0194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,9,11,7,4,6,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3C3CCC3CHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s6;s1s2s5;s1;s7;s3;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351693 0.000000 2.698299 3.684994 0.000000 3.744621 3.126868 2.280922 0.000000 2.358932 2.429525 1.405853 1.418035 0.000000 4.071535 4.716141 1.384652 2.313851 2.286882 0.000000 4.557747 4.463503 2.249081 1.431536 2.280547 1.413090 0.000000 4.622689 3.176946 3.744248 1.506027 2.610903 3.777570 2.631720 0.000000 5.142355 6.137701 2.531433 3.790320 3.721021 1.502270 2.648015 5.211197 0.000000 1.424226 1.259508 2.499961 2.598930 1.449244 3.664235 3.707249 3.246512 5.010204 0.000000 1.477338 2.733476 4.175318 5.018925 3.713447 5.548457 5.972022 5.643167 6.596067 2.446465 0.000000 5.641707 5.377295 3.299311 2.251399 3.336190 2.226445 1.089492 2.999537 3.026976 4.732759 7.044196 0.000000 2.387891 4.009065 1.019652 3.252382 2.134201 2.162107 3.242781 4.667675 2.848724 2.750376 3.788518 4.263401 0.000000 4.648892 2.959959 4.179388 2.167872 2.952392 4.383095 3.355852 1.105078 5.827041 3.267082 5.509719 3.766372 5.019535 0.000000 4.648610 2.959580 4.179311 2.167861 2.952239 4.383162 3.355943 1.105075 5.827156 3.266786 5.509380 3.766545 5.019421 1.764855 0.000000 5.655790 4.276889 4.421403 2.160560 3.497193 4.119567 2.766840 1.103291 5.409851 4.311959 6.730027 2.707144 5.409142 1.793348 1.793356 0.000000 6.107240 6.849622 3.425254 4.156242 4.424757 2.145240 2.797101 5.424345 1.101825 5.808365 7.577629 2.754128 3.893571 6.098850 6.099064 5.397871 0.000000 5.271293 6.482041 2.883157 4.387905 4.146620 2.174278 3.366162 5.822410 1.107004 5.315137 6.670386 3.785091 2.959759 6.522086 6.275886 6.078324 1.782110 0.000000 5.271164 6.481958 2.883101 4.387925 4.146571 2.174287 3.366269 5.822440 1.107003 5.315046 6.670242 3.785261 2.959643 6.275789 6.522145 6.078453 1.782111 1.785899 0.000000 2.130540 2.711614 4.684167 5.258109 4.064033 6.013704 6.308054 5.709262 7.128352 2.734792 1.103413 7.349713 4.401891 5.649475 5.361431 6.798449 8.070673 7.124854 7.346226 0.000000 2.057641 3.803818 4.568827 5.797934 4.416340 5.949480 6.585514 6.580162 6.799084 3.334974 1.099644 7.673910 3.953023 6.491880 6.491561 7.645682 7.844303 6.766007 6.765847 1.815842 0.000000 2.130541 2.711613 4.684173 5.258120 4.064038 6.013694 6.308077 5.709277 7.128326 2.734793 1.103413 7.349742 4.401891 5.361776 5.649108 6.798520 8.070624 7.346346 7.124699 1.794881 1.815842 0.000000 1.7005812 0.7719636 0.5363553 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3701 LenP2D= 12922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.31D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.732407343758 -515.677166465876 0.055240877882 -515.890158361318 -0.212991895442 -515.881441332631 0.008717028687 -515.967257203551 -0.085815870920 -515.999933468650 -0.032676265099 -516.000359182411 -0.000425713760 -516.000504288406 -0.000145105996 -516.000511545991 -0.000007257584 -516.000576698683 -0.000065152693 -516.000576282644 0.000000416039 -516.000576908019 -0.000000625374 -516.000576921559 -0.000000013541 -516.000576942948 -0.000000021388 -516.000576944066 -0.000000001118 -516.000576944119 -0.000000000053 -516.000576944128 -0.000000000010 -516.000576944128 0.000000000000 -516.000576944 18 5.143354756965e+02 -2.427276457604e+03 7.859077211172e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.95491376e-01 -1.34728413e+00 1.19139008e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.017980367 -0.028339905 -0.000028777 0.011250108 0.013447597 -0.000033761 -0.007275496 -0.024269240 0.000058635 -0.014542128 0.025589672 0.000052400 0.021608056 -0.005516876 -0.000106467 -0.007185912 -0.017079338 -0.000068532 -0.006688976 0.016203485 0.000052408 -0.000626080 0.010841380 -0.000064762 -0.006724037 -0.004506808 -0.000015928 0.001835671 0.013953296 0.000101128 0.016460125 -0.001317360 -0.000002122 -0.003398955 0.003421121 0.000001340 0.005678212 -0.005021079 0.000005615 0.006619181 0.003385432 0.002374625 0.006609600 0.003394203 -0.002340082 -0.005628444 0.002623956 0.000005639 -0.003599670 0.001647745 -0.000007217 -0.001648002 -0.006550140 -0.005444864 -0.001619928 -0.006555838 0.005457925 0.005230376 0.005394261 -0.003183870 -0.003586530 -0.006144356 -0.000002527 0.005213197 0.005398788 0.003189194 0.028339905 0.008990901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.010354685831 -516.010414123800 -0.000059437970 -516.010414257442 -0.000000133642 -516.010414241178 0.000000016264 -516.010414385219 -0.000000144041 -516.010414392541 -0.000000007322 -516.010414392811 -0.000000000270 -516.010414392846 -0.000000000035 -516.010414392868 -0.000000000022 -516.010414392861 0.000000000007 -516.010414393 10 5.135423302985e+02 -2.405222550094e+03 7.754000730229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 939524096 MDV= 900920616 LenX= 900920616 LenY= 900902751 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794834 -18.743934 -14.043582 -10.016474 -9.945100 -9.943923 -9.930388 -9.909262 -9.908805 -9.889845 -9.881589 -0.989167 -0.913667 -0.900215 -0.722252 -0.712425 -0.663791 -0.635937 -0.613473 -0.536244 -0.530715 -0.488881 -0.473739 -0.415193 -0.414864 -0.396781 -0.395641 -0.383458 -0.370505 -0.366744 -0.360400 -0.356287 -0.343208 -0.329874 -0.321991 -0.308914 -0.301158 -0.244825 -0.217447 -0.213084 -0.188466 -0.060370 0.020150 0.041465 0.069365 0.074660 0.087750 0.103597 0.113411 0.130179 0.141894 0.147067 0.153916 0.165517 0.167343 0.170514 0.177521 0.185092 0.197916 0.201005 0.211152 0.231599 0.244902 0.246231 0.251294 0.258337 0.265968 0.269335 0.293323 0.298329 0.310449 0.316096 0.340077 0.355347 0.357562 0.375765 0.399850 0.408785 0.415827 0.422833 0.453271 0.461680 0.481380 0.486203 0.497558 0.528734 0.534791 0.577170 0.600994 0.655721 0.680166 0.705590 0.720850 0.725237 0.776883 0.803395 0.835275 0.842632 0.857319 0.872960 0.901039 0.921053 0.934425 0.975738 1.041585 1.048371 1.051138 1.053279 1.076502 1.087291 1.100379 1.113172 1.135199 1.148410 1.234673 1.285136 1.320529 1.334512 1.454309 1.691755 1.738797 22.317512 22.460984 22.511401 22.568015 22.620547 22.649891 22.683760 22.764987 31.495103 41.521660 41.565120 29.116650 29.117322 22.044658 15.956388 15.957341 15.958791 15.953650 15.956076 15.956179 15.954639 15.956277 2.464847 2.796213 1.857883 1.636564 1.596894 1.603152 1.438581 1.639592 1.521706 1.709118 1.554318 1.673772 1.366572 1.229389 1.903730 1.012972 1.487906 1.451155 1.019134 1.274506 1.457806 1.171526 1.423258 1.437772 1.351002 2.171088 2.287100 2.462509 1.377805 1.465324 1.998699 1.678565 1.809581 1.910950 1.250587 1.281812 1.179056 1.173609 1.045723 1.089952 1.514639 1.862240 0.866976 1.180021 1.497976 1.073598 1.596224 1.731399 1.147698 1.441487 1.214539 1.369822 1.303232 1.310060 1.524263 1.241265 1.570593 1.541331 1.625636 2.042116 1.423088 2.212910 1.311560 2.022146 2.086419 2.610376 2.399218 1.454934 1.966347 1.507418 2.215413 2.103882 1.635618 2.055610 2.697523 2.983955 1.997660 2.417653 2.989587 2.538929 2.597127 2.711332 2.330762 2.546856 2.695153 2.690317 2.793782 2.723536 3.021384 2.981778 2.973079 2.646958 3.103392 2.711093 2.501244 2.525547 2.677415 2.654455 2.534504 2.660678 2.829596 2.783645 2.837888 2.693616 3.111405 2.624138 2.914533 3.829657 5.070419 5.412723 57.410913 57.413986 57.391227 57.407907 57.390746 57.388526 57.392069 57.385940 80.073677 105.847849 105.841128 5.135423302985D+02 PT568.600S 2017-07-20T00:22:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C H H H H H H H H H H H -0.291351 -0.259316 -0.396805 0.317423 0.035054 0.380894 -0.555739 -0.794630 -0.815638 0.160982 -0.510121 0.264929 0.329272 0.241809 0.241823 0.215351 0.252035 0.237839 0.237850 0.239914 0.228527 0.239897 0.00000 -9.94392 -9.93039 -9.90926 -9.90880 -9.88984 -9.88159 -0.98917 -0.91367 -0.90022 -0.72225 -0.71243 -0.66379 -0.63594 -0.61347 -0.53624 -0.53071 -0.48888 -0.47374 -0.41519 -0.41486 -0.39678 -0.39564 -0.38346 -0.37050 -0.36674 -0.36040 -0.35629 -0.34321 -0.32987 -0.32199 -0.30891 -0.30116 -0.24483 -0.21745 -0.21308 -0.18847 -0.06037 0.02015 0.04147 0.06936 0.07466 0.08775 0.10360 0.11341 0.13018 0.14189 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0.05808 -0.00322 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 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 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 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 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|22 H 1S|2S 1.13239 0.85933 0.94626 0.89838 1.02974 1.10586 1.27974 0.25617 0.32286 0.49418 1.13253 0.85917 0.97421 0.86168 1.20480 1.13028 1.04081 0.34847 0.31062 0.39363 1.15916 0.83110 0.83086 0.73396 0.98736 1.00121 1.12801 0.11741 0.19336 0.44677 1.17440 0.81405 0.75744 0.37358 0.89604 0.90947 0.77299 -0.09605 -0.11746 0.20697 1.17423 0.81404 0.74858 0.37107 0.88738 0.82998 0.90484 -0.01403 -0.02875 0.24248 1.17440 0.81420 0.76266 0.29557 0.81159 0.92880 0.81437 -0.13339 -0.05051 0.20879 1.17431 0.81416 0.74328 0.55113 0.92465 0.88862 0.82879 0.21079 0.10765 0.28852 1.17418 0.81435 0.72347 0.72156 0.93722 0.86591 0.93408 0.21313 0.16627 0.23813 1.17417 0.81437 0.72165 0.71906 0.90624 0.90619 0.92958 0.20956 0.20714 0.21522 1.17458 0.81384 0.79674 0.24651 0.91547 0.78920 0.75529 0.08741 0.07740 0.18530 1.17437 0.81434 0.75083 0.66616 0.67931 0.97077 0.97759 0.05730 0.19829 0.20879 0.51453 0.22695 0.48631 0.17944 0.50608 0.25184 0.50608 0.25183 0.51137 0.27357 0.50869 0.24153 0.50690 0.25664 0.50690 0.25664 0.51026 0.24934 0.51381 0.26075 0.51026 0.24934 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C H H H H H H H H H H H -0.324909 -0.256201 -0.429204 0.308549 0.070178 0.373528 -0.531904 -0.788299 -0.803173 0.158250 -0.497751 0.258513 0.334250 0.242079 0.242089 0.215065 0.249778 0.236462 0.236458 0.240401 0.225441 0.240401 0.00000 -6.55623670e-01 -1.24497792e+00 -1.41038967e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6664 -3.1644 -0.0004 3.5764 -57.0283 -59.7391 -67.1047 -5.0413 -0.0011 -0.0012 4.2624 1.5516 -5.8140 -5.0413 -0.0011 -0.0012 5.9195 -7.8556 -0.0984 -10.4876 -29.4680 -0.0323 7.5347 0.0580 -0.0309 -0.0054 -1594.5364 -827.6765 -86.8899 -78.3545 -0.0333 -13.2236 -0.0381 -0.0207 -0.0332 -420.4250 -314.8721 -157.5659 -0.0315 -0.0189 9.7777 0 -516.0104144 2.917E-9 7.852E-5 3.1690082,1.1535843,-4.3225925,-3.7480839,-0.0008419,-0.0008727 C01 [X(C8H11N1O2)] -0.6556237 -1.2449779 -0.000141 @ 0.000270463 -0.000092392 0.000000353 -0.000014720 -0.000057183 0.000000444 0.000047691 0.000040233 0.000008474 0.000130781 0.000070925 -0.000006560 -0.000085875 -0.000068076 -0.000001320 0.000033017 -0.000070154 -0.000011939 -0.000077484 0.000012051 0.000012020 0.000128416 -0.000090044 -0.000000465 -0.000011909 0.000025394 -0.000002170 0.000013191 0.000221860 -0.000001145 -0.000364064 0.000173883 -0.000000274 0.000004779 -0.000032748 0.000001080 -0.000058654 -0.000019977 0.000001428 -0.000049146 0.000024987 0.000014696 -0.000048694 0.000026322 -0.000014869 -0.000033368 0.000054994 -0.000000026 -0.000000112 -0.000016507 0.000000066 -0.000005005 -0.000025792 -0.000014329 -0.000004166 -0.000024481 0.000014415 0.000023667 -0.000051478 -0.000021557 0.000077687 -0.000050431 -0.000000007 0.000023504 -0.000051387 0.000021686 142.09109999999998 AuxInfo=1/0/N:8,9,11,7,4,6,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3C3CCC3CHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s6;s1s2s5;s1;s7;s3;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000144708 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:8,9,11,7,4,6,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3C3CCC3CHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s6;s1s2s5;s1;s7;s3;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31934.inp" -scrdir="/scratch/" chk=000144708-Freq.chk nprocshared=4 mem=3GB #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 000144708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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| 0.000361 0.000078 0.001946 0.000587 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.041720e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.2697570065 132 308 132 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,9,11,7,4,6,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3C3CCC3CHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s6;s1s2s5;s1;s7;s3;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351693 0.000000 2.698299 3.684993 0.000000 3.744621 3.126868 2.280921 0.000000 2.358933 2.429524 1.405852 1.418035 0.000000 4.071535 4.716140 1.384652 2.313851 2.286882 0.000000 4.557747 4.463503 2.249081 1.431535 2.280547 1.413091 0.000000 4.622689 3.176945 3.744248 1.506027 2.610903 3.777571 2.631720 0.000000 5.142355 6.137700 2.531434 3.790320 3.721021 1.502270 2.648016 5.211197 0.000000 1.424226 1.259507 2.499960 2.598930 1.449244 3.664235 3.707249 3.246511 5.010203 0.000000 1.477338 2.733476 4.175318 5.018926 3.713447 5.548456 5.972022 5.643167 6.596067 2.446465 0.000000 5.641707 5.377294 3.299311 2.251398 3.336190 2.226446 1.089492 2.999537 3.026977 4.732759 7.044196 0.000000 2.387891 4.009065 1.019652 3.252383 2.134201 2.162107 3.242781 4.667675 2.848724 2.750376 3.788518 4.263401 0.000000 4.648892 2.959959 4.179388 2.167872 2.952392 4.383095 3.355852 1.105078 5.827041 3.267082 5.509719 3.766371 5.019535 0.000000 4.648610 2.959580 4.179310 2.167861 2.952238 4.383161 3.355942 1.105075 5.827156 3.266786 5.509380 3.766544 5.019421 1.764855 0.000000 5.655791 4.276888 4.421402 2.160559 3.497193 4.119567 2.766840 1.103291 5.409851 4.311959 6.730027 2.707144 5.409142 1.793348 1.793356 0.000000 6.107241 6.849621 3.425255 4.156242 4.424757 2.145240 2.797101 5.424345 1.101826 5.808364 7.577630 2.754128 3.893572 6.098850 6.099064 5.397871 0.000000 5.271293 6.482040 2.883158 4.387905 4.146620 2.174278 3.366162 5.822410 1.107003 5.315136 6.670386 3.785092 2.959759 6.522085 6.275886 6.078324 1.782110 0.000000 5.271164 6.481957 2.883101 4.387925 4.146571 2.174287 3.366269 5.822440 1.107003 5.315045 6.670243 3.785262 2.959643 6.275789 6.522145 6.078454 1.782112 1.785899 0.000000 2.130539 2.711614 4.684167 5.258109 4.064034 6.013704 6.308054 5.709262 7.128352 2.734793 1.103413 7.349713 4.401891 5.649475 5.361431 6.798448 8.070674 7.124854 7.346226 0.000000 2.057641 3.803817 4.568827 5.797934 4.416340 5.949480 6.585514 6.580162 6.799084 3.334974 1.099644 7.673910 3.953023 6.491880 6.491561 7.645682 7.844303 6.766007 6.765847 1.815841 0.000000 2.130541 2.711613 4.684173 5.258121 4.064039 6.013694 6.308077 5.709277 7.128327 2.734793 1.103413 7.349742 4.401891 5.361776 5.649108 6.798520 8.070625 7.346346 7.124699 1.794881 1.815842 0.000000 C8H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:8,9,11,7,4,6,5,10,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.1/rA:22OO1NC3C3C3C3CCC3CHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s4;s6;s1s2s5;s1;s7;s3;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.7005813 0.7719637 0.5363553 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= 3916 NPrTT= 19965 LenC2= 3701 LenP2D= 12922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.31D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -515.760497753075 -515.676635920554 0.083861832521 -515.897787585768 -0.221151665214 -515.900148166020 -0.002360580252 -515.972082870158 -0.071934704138 -516.009656182063 -0.037573311905 -516.010190638332 -0.000534456269 -516.010349805776 -0.000159167444 -516.010364099099 -0.000014293323 -516.010365609623 -0.000001510523 -516.010417343989 -0.000051734366 -516.010417382007 -0.000000038018 -516.010417407503 -0.000000025496 -516.010417464419 -0.000000056916 -516.010417470193 -0.000000005774 -516.010417470257 -0.000000000064 -516.010417470271 -0.000000000014 -516.010417470277 -0.000000000006 -516.010417470 18 5.135423125697e+02 -2.405222550502e+03 7.754000634551e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713846. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.41D-15 1.45D-09 XBig12= 3.43D+02 1.62D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.41D-15 1.45D-09 XBig12= 1.26D+02 2.40D+00. 66 vectors produced by pass 2 Test12= 5.41D-15 1.45D-09 XBig12= 3.56D-01 7.58D-02. 66 vectors produced by pass 3 Test12= 5.41D-15 1.45D-09 XBig12= 1.13D-04 1.45D-03. 43 vectors produced by pass 4 Test12= 5.41D-15 1.45D-09 XBig12= 1.07D-08 1.29D-05. 6 vectors produced by pass 5 Test12= 5.41D-15 1.45D-09 XBig12= 4.78D-13 1.21D-07. 2 vectors produced by pass 6 Test12= 5.41D-15 1.45D-09 XBig12= 3.56D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.010 2.943 111.788 0.005 0.006 56.469 269.010 17.719 209.947 0.011 0.013 86.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT609.600S 2017-07-22T01:29:19.000+02:00 -18.79484 -18.74394 -14.04358 -10.01648 -9.94510 -9.94392 -9.93039 -9.90926 -9.90881 -9.88985 -9.88159 -0.98917 -0.91367 -0.90022 -0.72225 -0.71243 -0.66379 -0.63594 -0.61347 -0.53624 -0.53072 -0.48888 -0.47374 -0.41519 -0.41486 -0.39678 -0.39564 -0.38346 -0.37050 -0.36674 -0.36040 -0.35629 -0.34321 -0.32987 -0.32199 -0.30891 -0.30116 -0.24483 -0.21745 -0.21308 -0.18847 -0.06037 0.02015 0.04146 0.06936 0.07466 0.08775 0.10360 0.11341 0.13018 0.14189 0.14707 0.15392 0.16552 0.16734 0.17052 0.17752 0.18509 0.19792 0.20101 0.21115 0.23160 0.24490 0.24623 0.25129 0.25833 0.26597 0.26933 0.29332 0.29833 0.31045 0.31609 0.34008 0.35535 0.35756 0.37576 0.39985 0.40878 0.41583 0.42283 0.45327 0.46168 0.48138 0.48620 0.49756 0.52873 0.53479 0.57717 0.60099 0.65572 0.68017 0.70559 0.72085 0.72523 0.77688 0.80340 0.83528 0.84263 0.85732 0.87296 0.90104 0.92105 0.93443 0.97574 1.04159 1.04837 1.05114 1.05328 1.07650 1.08729 1.10038 1.11317 1.13520 1.14841 1.23468 1.28514 1.32053 1.33451 1.45431 1.69176 1.73879 22.31751 22.46098 22.51140 22.56801 22.62055 22.64989 22.68376 22.76499 31.49510 41.52166 41.56512 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C H H H H H H H H H H H -0.324910 -0.256198 -0.429199 0.308555 0.070152 0.373532 -0.531904 -0.788288 -0.803178 0.158254 -0.497748 0.258515 0.334249 0.242076 0.242086 0.215064 0.249779 0.236463 0.236458 0.240401 0.225440 0.240401 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 C C C C C C C C -0.324910 -0.256198 -0.094950 0.308555 0.070152 0.373532 -0.273389 -0.089062 -0.080479 0.158254 0.208495 0.00000 -6.46102702e-01 -1.24994445e+00 -1.40999286e-04 1.46010181e+02 2.94287963e+00 1.11787982e+02 4.60656280e-03 5.72305295e-03 5.64694097e+01 -27.6697 -9.5112 -0.0007 0.0005 0.0007 4.5749 9.7704 63.5994 66.8822 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 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