Gaussian 09 GINC-KIMIK2158 CBGUSER 000151451 EM64L-G09RevD.01 2-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 156.09449999999998 0 1 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,12,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s2s3s11;s6;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23728.inp" -scrdir="/scratch/" chk=000151451.chk nprocshared=12 mem=21GB #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 000151451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 20 12 6 7 10 8 9 11 8 13 9 14 15 16 17 18 19 12 1.2362 1.3397 0.9808 1.2136 1.3948 1.3948 1.4914 1.3948 1.3949 1.4543 1.395 1.0869 1.395 1.0868 1.0844 1.0869 1.0953 1.0954 1.0946 1.5089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 7 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 4 4 4 17 17 18 1 1 5 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 20 7 10 10 9 11 11 8 13 13 9 14 14 6 15 15 7 16 16 17 18 19 18 19 19 5 12 12 3 11 11 112.2603 119.999 120.0133 119.9876 119.999 119.9847 120.0163 120.0001 120.6418 119.354 120.002 120.6874 119.3105 120.0022 122.8887 117.0003 119.9976 120.9602 119.0418 111.1539 111.15 110.0645 106.9872 108.6931 108.6908 124.1927 114.5171 121.2834 128.3954 109.1293 122.4732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 7 7 10 10 6 6 10 10 6 6 6 7 7 7 9 9 11 11 8 8 11 11 8 8 9 9 4 4 13 13 4 4 14 14 1 1 5 5 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 3 11 8 13 8 13 9 14 9 14 17 18 19 17 18 19 6 15 6 15 7 16 7 16 1 12 1 12 5 15 5 15 5 16 5 16 2 3 2 3 0.2342 179.7141 -0.0191 -179.2833 179.9807 0.7166 0.0146 -179.8335 -179.9853 0.1666 -149.6017 -30.5504 89.9212 30.3981 149.4494 -90.079 0.0036 176.0959 179.9274 -3.9804 -0.0082 179.7736 -179.9319 -0.1501 151.0028 -29.9979 -29.0735 149.9258 0.01 -176.3075 179.2837 2.9662 -0.0009 -179.7869 179.8493 0.0633 -0.0007 179.516 -179.091 0.4258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 20376 LenC2= 3653 LenP2D= 12974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.37D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00390 0.00811 0.01636 0.01856 0.02074 0.02151 0.02157 0.02158 0.02163 0.02184 0.02196 0.02454 0.03805 0.06022 0.07079 0.07339 0.13637 0.15681 0.15970 0.16001 0.16005 0.16024 0.16038 0.16222 0.21869 0.22809 0.23510 0.23975 0.24146 0.24928 0.25067 0.27945 0.32309 0.33645 0.34202 0.34270 0.34436 0.35171 0.35180 0.35185 0.35335 0.36701 0.41744 0.42378 0.44522 0.45770 0.46344 0.47729 0.50124 0.51396 0.55873 0.89186 0.94944 RFO step: Lambda=-3.93762815D-08. 1 2 3 0.00108137 0.00000133 0.00000000 0.00000130 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.38787 2.62325 1.88419 2.36648 2.68329 2.68973 2.86447 2.68987 2.69252 2.80674 2.66155 2.07159 2.65276 2.07178 2.06642 2.06972 2.08611 2.08555 2.09335 2.91956 1.91275 2.06382 2.11024 2.10894 2.07523 2.15625 2.05145 2.11729 2.08119 2.08468 2.11097 2.08264 2.08958 2.09548 2.09786 2.08970 2.10356 2.06403 2.11558 1.94848 1.94867 1.93042 1.89073 1.87011 1.87195 2.15545 2.05983 2.06747 2.14993 1.93697 2.19542 -0.03259 3.06671 0.00655 -3.14054 -3.11496 0.02114 -0.00483 3.13497 3.11669 -0.02669 -2.60796 -0.48854 1.59456 0.55424 2.67366 -1.52642 0.00231 -3.12088 -3.11472 0.04528 -0.00065 -3.13562 3.11786 -0.01712 -3.13260 -0.02349 0.03324 -3.14083 -0.00537 3.11791 -3.14146 -0.01818 0.00197 3.13675 -3.13782 -0.00305 -0.77257 2.32539 2.39971 -0.78552 0.00010 0.00004 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00009 0.00013 -0.00001 -0.00008 -0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00009 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00012 -0.00007 0.00002 0.00002 -0.00004 0.00001 -0.00014 0.00014 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00007 -0.00009 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00007 -0.00001 0.00003 -0.00003 -0.00011 0.00013 -0.00001 0.00000 0.00000 -0.00011 -0.00018 -0.00002 -0.00004 -0.00004 -0.00006 -0.00010 -0.00008 -0.00008 -0.00006 0.00089 0.00080 0.00088 0.00087 0.00078 0.00086 0.00005 -0.00023 -0.00040 -0.00068 -0.00017 -0.00009 0.00024 0.00032 0.00093 0.00071 0.00049 0.00027 0.00005 0.00032 0.00007 0.00035 0.00020 0.00012 0.00018 0.00010 -0.00132 -0.00140 -0.00112 -0.00119 0.00006 0.00010 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00006 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00004 -0.00003 0.00005 0.00001 -0.00005 0.00004 -0.00001 -0.00007 0.00008 -0.00009 -0.00004 0.00004 -0.00003 0.00001 -0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00197 0.00200 0.00204 0.00194 0.00198 0.00202 -0.00029 -0.00003 -0.00018 0.00008 0.00030 0.00004 0.00019 -0.00007 -0.00006 -0.00007 0.00005 0.00004 0.00013 -0.00014 0.00019 -0.00007 -0.00014 0.00013 -0.00016 0.00011 0.00002 0.00007 0.00003 0.00008 0.00015 0.00023 0.00001 -0.00007 -0.00003 0.00005 0.00000 -0.00003 0.00000 -0.00012 0.00005 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00011 -0.00013 0.00001 0.00008 -0.00009 0.00002 -0.00015 0.00013 -0.00004 0.00006 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00007 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00003 -0.00004 0.00008 -0.00001 -0.00016 0.00017 -0.00002 -0.00006 0.00008 -0.00020 -0.00022 0.00002 -0.00007 -0.00003 -0.00011 -0.00014 -0.00009 -0.00009 -0.00005 0.00286 0.00280 0.00292 0.00281 0.00276 0.00288 -0.00024 -0.00025 -0.00058 -0.00059 0.00012 -0.00006 0.00044 0.00025 0.00088 0.00064 0.00055 0.00031 0.00017 0.00019 0.00026 0.00027 0.00007 0.00025 0.00002 0.00021 -0.00130 -0.00133 -0.00108 -0.00111 2.38802 2.62347 1.88420 2.36641 2.68326 2.68978 2.86447 2.68984 2.69252 2.80662 2.66160 2.07158 2.65272 2.07178 2.06645 2.06972 2.08615 2.08555 2.09334 2.91945 1.91262 2.06383 2.11033 2.10885 2.07525 2.15611 2.05158 2.11725 2.08125 2.08467 2.11099 2.08262 2.08958 2.09550 2.09791 2.08963 2.10353 2.06405 2.11559 1.94844 1.94869 1.93044 1.89069 1.87007 1.87202 2.15543 2.05967 2.06764 2.14992 1.93690 2.19550 -0.03279 3.06649 0.00656 -3.14061 -3.11499 0.02102 -0.00497 3.13488 3.11660 -0.02674 -2.60510 -0.48574 1.59748 0.55706 2.67642 -1.52355 0.00207 -3.12113 -3.11529 0.04469 -0.00053 -3.13568 3.11829 -0.01686 -3.13172 -0.02285 0.03379 -3.14052 -0.00520 3.11809 -3.14120 -0.01790 0.00204 3.13700 -3.13780 -0.00284 -0.77387 2.32406 2.39863 -0.78663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000014 0.005405 0.001081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.263091e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 12 20 12 6 7 10 8 9 11 8 13 9 14 15 16 17 18 19 12 1.2636 1.3882 0.9971 1.2523 1.4199 1.4233 1.5158 1.4234 1.4248 1.4853 1.4084 1.0962 1.4038 1.0963 1.0935 1.0952 1.1039 1.1036 1.1078 1.545 -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 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 12 6 6 7 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 4 4 4 17 17 18 1 1 5 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 20 7 10 10 9 11 11 8 13 13 9 14 14 6 15 15 7 16 16 17 18 19 18 19 19 5 12 12 3 11 11 109.5923 118.2482 120.908 120.8336 118.9018 123.5443 117.5397 121.3119 119.2437 119.4436 120.9498 119.3262 119.7239 120.0622 120.1985 119.7309 120.525 118.26 121.2138 111.6396 111.6507 110.6051 108.3307 107.1495 107.2546 123.498 118.0196 118.4573 123.1821 110.98 125.7885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 7 7 10 10 6 6 10 10 6 6 6 7 7 7 9 9 11 11 8 8 11 11 8 8 9 9 4 4 13 13 4 4 14 14 1 1 5 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 12 12 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 3 11 8 13 8 13 9 14 9 14 17 18 19 17 18 19 6 15 6 15 7 16 7 16 1 12 1 12 5 15 5 15 5 16 5 16 2 3 2 -1.8673 175.7096 0.3751 -179.9399 -178.474 1.211 -0.2767 179.6207 178.5733 -1.5293 -149.425 -27.9913 91.3617 31.7557 153.1894 -87.4576 0.1326 -178.8131 -178.4601 2.5942 -0.0372 -179.658 178.6399 -0.9808 -179.4848 -1.346 1.9046 -179.9565 -0.3077 178.6429 -179.9921 -1.0415 0.113 179.7225 -179.7839 -0.1745 -44.2647 133.2352 137.4933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,12,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s2s3s11;s6;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.464963 0.000000 3.429859 2.299408 0.000000 5.044042 6.416500 5.080777 0.000000 2.379934 3.687771 2.923895 2.789809 0.000000 4.759876 5.673896 4.063720 1.394792 2.416030 0.000000 4.282470 6.030262 5.146048 1.394839 2.416037 2.415880 0.000000 3.573047 4.290298 2.807331 2.416003 1.394794 1.394966 2.789677 0.000000 2.906895 4.751607 4.224829 2.416063 1.394871 2.789738 1.394962 2.415908 0.000000 6.511457 7.892795 6.436661 1.491353 4.281162 2.500109 2.499826 3.781923 3.781755 0.000000 1.236242 2.323051 2.390797 4.244127 1.454318 3.746628 3.746905 2.467393 2.467851 5.735479 0.000000 2.313698 1.339729 1.213585 5.189861 2.582794 4.378360 4.956538 3.006289 3.799361 6.644773 1.508901 0.000000 5.685721 6.328388 4.488154 2.161484 3.396541 1.086872 3.405099 2.147944 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85913 0.97935 0.85545 1.31980 1.12366 0.93077 0.38488 0.24368 0.32014 1.13231 0.85937 0.95755 0.86689 1.00978 1.21136 1.25297 0.18653 0.38826 0.48633 1.13248 0.85919 0.97555 0.83684 1.29276 1.10163 1.00800 0.42511 0.21278 0.35296 1.17441 0.81398 0.76555 0.34850 0.92098 0.92018 0.74863 -0.12643 -0.20446 0.16413 1.17425 0.81389 0.75709 0.38300 0.90747 0.93182 0.82012 -0.10149 -0.23100 0.18163 1.17434 0.81400 0.75147 0.53907 0.92812 0.92578 0.78474 0.08732 0.18410 0.23424 1.17434 0.81402 0.75142 0.54194 0.93231 0.92176 0.78420 0.12624 0.12016 0.23532 1.17437 0.81393 0.75835 0.54469 0.94641 0.92336 0.75401 0.07738 0.09762 0.22392 1.17437 0.81397 0.75652 0.53994 0.93181 0.93590 0.75681 0.07276 0.17322 0.21106 1.17415 0.81429 0.72572 0.71770 0.88321 0.94089 0.93394 0.14236 0.24112 0.23238 1.17450 0.81370 0.79283 0.39043 0.94923 0.85996 0.71421 0.09424 0.09121 0.17493 1.17451 0.81385 0.80942 0.20586 0.85097 0.90206 0.74636 0.10056 0.12160 0.16371 0.51973 0.23497 0.51953 0.23505 0.51605 0.21649 0.51584 0.21381 0.51318 0.25807 0.51318 0.25770 0.51042 0.24562 0.47847 0.13641 2.0439 1.6664 0.3840 2.6650 -52.5284 -72.1597 -69.8003 -7.5425 -1.0950 -5.0703 12.3010 -7.3302 -4.9708 -7.5425 -1.0950 -5.0703 -50.6580 -5.9794 0.2471 17.7194 33.9588 10.8625 -11.3468 0.0321 -0.7747 1.7730 -1994.2445 -524.5391 -111.2502 -154.0551 -36.0549 -1.8932 -17.9592 1.0628 10.6936 -502.5962 -425.5578 -105.8730 -10.0122 0.3266 2.4530 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,12,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s2s3s11;s6;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.792823 0.000000 3.474298 2.323370 0.000000 5.117438 6.385049 5.461676 0.000000 2.423704 3.666259 3.125977 2.859482 0.000000 4.876730 5.556013 4.383748 1.419935 2.453231 0.000000 4.252952 6.049414 5.486704 1.423344 2.456116 2.440333 0.000000 3.719424 4.174798 3.054031 2.465473 1.423417 1.408430 2.826014 0.000000 2.849424 4.816782 4.503507 2.460011 1.424820 2.817730 1.403779 2.452885 0.000000 6.602135 7.870176 6.858955 1.515813 4.375086 2.554422 2.556415 3.854351 3.849125 0.000000 1.263607 2.418608 2.493589 4.343105 1.485264 3.838724 3.789309 2.562929 2.488586 5.858629 0.000000 2.412016 1.388162 1.252287 5.297432 2.603799 4.421403 5.059372 3.013056 3.894720 6.780427 1.544963 0.000000 5.844917 6.175597 4.804736 2.176884 3.443639 1.096239 3.434823 2.168721 3.913969 2.755751 4.727172 5.053463 0.000000 4.902078 6.951102 6.516520 2.180925 3.447383 3.434910 1.096337 3.922347 2.167649 2.759142 4.655733 6.024971 4.342222 0.000000 4.068432 3.796121 2.363978 3.450430 2.188084 2.169563 3.919358 1.093504 3.448627 4.722830 2.809902 2.651367 2.489670 5.015692 0.000000 2.490112 4.926827 4.979592 3.458690 2.169658 3.912783 2.182593 3.436814 1.095246 4.737288 2.653677 4.191924 5.009003 2.515008 4.343947 0.000000 6.937655 8.406467 7.633733 2.179560 4.897563 3.424078 2.729343 4.610102 4.110907 1.103923 6.343160 7.407678 3.742732 2.529086 5.553826 4.831681 0.000000 7.232022 8.159185 7.085590 2.179471 4.896464 2.713753 3.437957 4.105426 4.612621 1.103625 6.364860 7.101959 2.499533 3.764367 4.799285 5.574599 1.789681 0.000000 7.044911 8.422814 7.195771 2.169487 4.863928 3.092373 3.066044 4.350359 4.325854 1.107754 6.323750 7.233941 3.208639 3.165203 5.176288 5.167510 1.779588 1.780552 0.000000 3.728639 0.997070 2.410553 7.098129 4.463516 6.136905 6.887784 4.760493 5.702170 8.556262 3.293088 1.961985 6.629325 7.832096 4.179863 5.875897 9.161031 8.766271 9.084982 0.000000 2.3048884 0.5023761 0.4276827 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= 134 134 134 134 135 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 20376 LenC2= 3641 LenP2D= 12857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.84D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -572.422149922047 -572.508992057913 -0.086842135866 -572.607356927357 -0.098364869445 -572.067646893596 0.539710033762 -572.639672350684 -0.572025457089 -572.691638647491 -0.051966296807 -572.696152483742 -0.004513836251 -572.696282380691 -0.000129896949 -572.696338448941 -0.000056068250 -572.696342893990 -0.000004445049 -572.696321892822 0.000021001169 -572.696321860519 0.000000032303 -572.696321981963 -0.000000121444 -572.696322008036 -0.000000026072 -572.696322012129 -0.000000004093 -572.696322012606 -0.000000000477 -572.696322012621 -0.000000000015 -572.696322012627 -0.000000000006 -572.696322012620 0.000000000007 -572.696322013 19 5.709596203084e+02 -2.637425555428e+03 8.446793092944e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.04147375e-01 6.55604096e-01 1.51096479e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003898382 -0.048468231 -0.008077520 -0.030390290 -0.007736654 -0.001846426 0.000265577 0.063425435 0.016797017 0.016861952 0.003806032 -0.000530100 -0.012871722 0.008523432 0.002408724 -0.006370198 0.005908209 -0.003392813 -0.006914153 -0.011493609 0.002959255 0.010297569 0.019950865 -0.008480989 0.007886120 -0.016191571 0.004115624 0.007621360 -0.000151218 -0.004051935 -0.002794520 -0.000682859 -0.001234758 0.021501017 -0.028076635 -0.008945034 0.003572400 0.004577459 -0.001647427 0.004925727 -0.003515351 0.001141373 -0.007096241 0.001195472 0.001928053 -0.005999251 -0.003838231 0.000129307 0.004217677 -0.004630253 0.001496320 0.002528743 0.005604364 -0.001516082 0.005265426 0.002631322 0.006092713 -0.008608812 0.009162022 0.002654697 0.063425435 0.013766868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -572.715570314361 -572.715776325963 -0.000206011601 -572.715773154777 0.000003171186 -572.715777885246 -0.000004730470 -572.715799085832 -0.000021200585 -572.715798549507 0.000000536324 -572.715799195782 -0.000000646275 -572.715799212415 -0.000000016633 -572.715799228523 -0.000000016108 -572.715799229842 -0.000000001320 -572.715799229852 -0.000000000010 -572.715799229882 -0.000000000030 -572.715799229885 -0.000000000003 -572.715799230 13 5.700229781479e+02 -2.607631834928e+03 8.302550025292e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760720. IVT= 76526 IEndB= 76526 NGot= 2818572288 MDV= 2775097177 LenX= 2775097177 LenY= 2775078240 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827910 -18.788825 -18.775645 -10.054985 -10.012475 -9.941397 -9.934909 -9.927753 -9.924662 -9.921997 -9.921746 -9.908413 -1.037632 -0.968493 -0.956488 -0.799883 -0.729377 -0.694294 -0.665189 -0.632324 -0.567676 -0.566187 -0.524215 -0.481359 -0.438958 -0.432408 -0.425844 -0.415732 -0.399916 -0.390645 -0.390182 -0.380732 -0.363947 -0.358582 -0.349067 -0.329270 -0.321654 -0.313399 -0.291957 -0.269434 -0.245556 -0.238364 -0.215390 -0.125357 -0.066824 -0.053647 -0.007890 0.027959 0.082180 0.086919 0.092156 0.121880 0.126040 0.139151 0.143251 0.150820 0.155415 0.160325 0.185186 0.189985 0.216005 0.231458 0.233122 0.235402 0.246729 0.253195 0.270114 0.285014 0.294044 0.314385 0.321527 0.328886 0.336000 0.353576 0.360675 0.371257 0.374765 0.384245 0.388999 0.407357 0.413646 0.415512 0.426744 0.433267 0.453893 0.475409 0.489207 0.512588 0.535146 0.544318 0.590694 0.610122 0.612869 0.627319 0.658008 0.676803 0.693393 0.724694 0.743847 0.766610 0.776827 0.793380 0.831686 0.854388 0.874968 0.891788 0.920016 0.935103 0.963988 0.975827 1.004666 1.032949 1.052689 1.064572 1.074422 1.111917 1.187602 1.230028 1.262337 1.348380 1.441276 1.556214 1.639563 1.682486 22.253138 22.448410 22.497106 22.555236 22.562543 22.625499 22.654314 22.698904 22.764683 41.425183 41.505445 41.529050 29.115923 29.117026 29.116884 15.955938 15.955172 15.956638 15.953815 15.954263 15.954328 15.954605 15.954631 15.955866 2.507863 2.661866 2.855924 1.507030 1.598495 1.610600 1.668369 1.693484 1.718712 1.469087 1.544578 1.380102 1.463726 2.429643 1.394145 1.545450 1.717164 0.992524 1.226787 1.852974 1.555011 1.579432 1.963489 1.551071 1.321987 1.425061 2.402958 2.390525 1.162367 1.385549 2.490428 2.028922 1.952891 1.454395 1.923269 1.604959 1.152293 1.305660 1.542625 2.391462 1.081608 1.353899 1.587745 1.297701 1.368167 1.160554 0.948351 1.297305 2.035703 1.672520 1.520512 1.764341 1.629322 1.260269 1.543271 1.500005 1.500957 1.505769 1.378426 1.770766 1.668547 1.702603 1.665344 2.023074 1.893984 1.607792 2.217943 1.980936 1.743149 2.006838 2.180890 2.203863 1.631813 2.673304 1.664352 2.459579 2.718622 2.302161 2.586310 3.366371 2.216029 2.618547 2.428139 2.181120 2.436139 2.554202 2.531005 2.486068 2.696892 2.339844 2.552058 2.732017 3.008092 2.852810 2.917288 2.871584 2.918765 2.931834 3.053015 2.937789 2.539909 2.660348 2.699356 2.998492 2.595656 2.690724 2.569150 2.754837 3.026962 4.673242 5.131177 5.206672 57.414929 57.409348 57.399711 57.407371 57.405946 57.390426 57.386356 57.398129 57.381442 105.855988 105.843634 105.842970 5.700229781479D+02 PT1445.300S Sat Sep 2 17:43:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C H H H H H H H H -0.149400 -0.351349 -0.197297 0.474527 0.363225 -0.423191 -0.401697 -0.314028 -0.366365 -0.805765 -0.055249 0.111099 0.245303 0.245418 0.267463 0.270356 0.228749 0.229114 0.243967 0.385118 0.00000 -9.94140 -9.93491 -9.92775 -9.92466 -9.92200 -9.92175 -9.90841 -1.03763 -0.96849 -0.95649 -0.79988 -0.72938 -0.69429 -0.66519 -0.63232 -0.56768 -0.56619 -0.52421 -0.48136 -0.43896 -0.43241 -0.42584 -0.41573 -0.39992 -0.39065 -0.39018 -0.38073 -0.36395 -0.35858 -0.34907 -0.32927 -0.32165 -0.31340 -0.29196 -0.26943 -0.24556 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78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82791 -18.78882 -18.77564 -10.05499 -10.01248 -9.94140 -9.93491 -9.92775 -9.92466 -9.92200 -9.92175 -9.90841 -1.03763 -0.96849 -0.95649 -0.79988 -0.72938 -0.69429 -0.66519 -0.63232 -0.56768 -0.56619 -0.52421 -0.48136 -0.43896 -0.43241 -0.42584 -0.41573 -0.39992 -0.39065 -0.39018 -0.38073 -0.36395 -0.35858 -0.34907 -0.32927 -0.32165 -0.31340 -0.29196 -0.26943 -0.24556 -0.23836 -0.21539 -0.12536 -0.06682 -0.05365 -0.00789 0.02796 0.08218 0.08692 0.09216 0.12188 0.12604 0.13915 0.14325 0.15082 0.15542 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1.19865 0.25854 0.40255 0.43663 1.13256 0.85912 0.97835 0.86453 1.24631 1.05906 1.06157 0.43807 0.22625 0.36262 1.17448 0.81402 0.76469 0.39253 0.90953 0.91310 0.72843 -0.11906 -0.20597 0.18277 1.17435 0.81393 0.75377 0.45074 0.88972 0.92069 0.80188 -0.09322 -0.23910 0.22139 1.17439 0.81404 0.75148 0.55320 0.91649 0.92549 0.77294 0.06911 0.16461 0.24648 1.17439 0.81404 0.75113 0.56216 0.92860 0.91777 0.76832 0.11429 0.10718 0.23748 1.17441 0.81395 0.75651 0.57186 0.93977 0.92918 0.73168 0.07666 0.10415 0.21313 1.17441 0.81400 0.75695 0.55605 0.92499 0.94389 0.73232 0.06093 0.15983 0.21211 1.17419 0.81433 0.72372 0.73272 0.87085 0.93731 0.92736 0.14284 0.24622 0.23125 1.17460 0.81379 0.79215 0.38986 0.92746 0.84429 0.70417 0.06997 0.07346 0.17165 1.17468 0.81378 0.80885 0.29886 0.81596 0.87236 0.73745 0.13269 0.11415 0.13757 0.51513 0.24714 0.51508 0.24617 0.51180 0.22225 0.50986 0.21512 0.50895 0.25995 0.50940 0.25987 0.50474 0.25097 0.47140 0.14301 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C H H H H H H H H -0.178441 -0.374730 -0.228443 0.445489 0.305852 -0.388231 -0.375365 -0.311304 -0.335468 -0.800801 0.038607 0.093653 0.237733 0.238758 0.265957 0.275026 0.231104 0.230731 0.244281 0.385593 0.00000 1.23007836e+00 6.61474276e-01 -5.33474667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1265 1.6813 -1.3560 3.8001 -54.1346 -71.5870 -72.0735 -6.8013 4.1811 -3.6430 11.7971 -5.6553 -6.1418 -6.8013 4.1811 -3.6430 -23.4176 -2.4166 -16.5894 20.9855 29.6548 -19.9865 -7.8936 -0.0133 -14.1944 5.3623 -2087.6910 -548.5393 -135.1558 -121.1085 79.0314 8.7992 16.2992 17.5235 30.7521 -522.6760 -446.9612 -119.2823 -24.2449 24.7166 4.1060 0 -572.7157992 4.817E-9 2.361E-5 8.7708689,-4.2045608,-4.5663081,-5.0565838,3.1085118,-2.7084619 C01 [X(C9H8O3)] 1.2300784 0.6614743 -0.5334747 @ -0.000040262 -0.000078505 0.000034035 -0.000019667 -0.000029594 -0.000032969 0.000006677 0.000019572 -0.000008561 0.000002785 0.000022676 -0.000006359 -0.000001198 -0.000009815 0.000002025 0.000015650 -0.000010434 -0.000028259 -0.000014024 -0.000004230 0.000027169 -0.000011610 -0.000000179 0.000005904 -0.000000987 -0.000003256 -0.000003677 0.000005740 0.000005369 0.000011066 0.000051919 0.000081262 -0.000048274 0.000003835 0.000031188 0.000063821 -0.000001748 0.000003325 0.000001568 0.000000656 -0.000009818 -0.000002557 -0.000000693 0.000005700 -0.000008540 0.000000769 -0.000003703 0.000005715 0.000000702 -0.000014820 -0.000020658 -0.000002075 0.000007964 0.000002999 0.000004088 -0.000024910 0.000000074 -0.000000558 0.000012208 0.000005478 156.09449999999998 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,12,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s2s3s11;s6;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000151451 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,12,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s2s3s11;s6;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1441.inp" -scrdir="/scratch/" chk=000151451-Freq.chk nprocshared=12 mem=21GB #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 000151451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000079 0.000029 0.165720 0.038580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.892607e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.6380731763 136 320 136 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,12,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s2s3s11;s6;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.792823 0.000000 3.474298 2.323370 0.000000 5.117438 6.385048 5.461676 0.000000 2.423705 3.666258 3.125977 2.859481 0.000000 4.876730 5.556013 4.383748 1.419935 2.453231 0.000000 4.252952 6.049413 5.486704 1.423343 2.456115 2.440333 0.000000 3.719425 4.174798 3.054031 2.465472 1.423417 1.408430 2.826013 0.000000 2.849424 4.816782 4.503508 2.460011 1.424821 2.817731 1.403779 2.452885 0.000000 6.602135 7.870175 6.858955 1.515813 4.375086 2.554421 2.556415 3.854351 3.849124 0.000000 1.263607 2.418608 2.493589 4.343104 1.485264 3.838724 3.789308 2.562929 2.488586 5.858628 0.000000 2.412016 1.388162 1.252288 5.297431 2.603799 4.421403 5.059371 3.013057 3.894720 6.780427 1.544963 0.000000 5.844917 6.175597 4.804736 2.176884 3.443639 1.096239 3.434823 2.168721 3.913969 2.755750 4.727172 5.053463 0.000000 4.902079 6.951102 6.516520 2.180925 3.447384 3.434910 1.096338 3.922347 2.167649 2.759142 4.655733 6.024972 4.342222 0.000000 4.068432 3.796121 2.363977 3.450430 2.188083 2.169563 3.919358 1.093504 3.448627 4.722830 2.809902 2.651367 2.489670 5.015692 0.000000 2.490112 4.926826 4.979592 3.458689 2.169658 3.912782 2.182592 3.436814 1.095246 4.737287 2.653677 4.191923 5.009003 2.515008 4.343947 0.000000 6.937655 8.406466 7.633732 2.179560 4.897563 3.424077 2.729343 4.610101 4.110907 1.103923 6.343159 7.407678 3.742731 2.529086 5.553826 4.831681 0.000000 7.232022 8.159184 7.085589 2.179472 4.896463 2.713752 3.437957 4.105425 4.612620 1.103625 6.364859 7.101959 2.499532 3.764367 4.799285 5.574598 1.789681 0.000000 7.044911 8.422814 7.195771 2.169487 4.863928 3.092373 3.066044 4.350359 4.325854 1.107754 6.323750 7.233941 3.208639 3.165203 5.176288 5.167510 1.779588 1.780552 0.000000 3.728639 0.997071 2.410554 7.098129 4.463517 6.136906 6.887784 4.760494 5.702171 8.556262 3.293089 1.961985 6.629326 7.832097 4.179864 5.875897 9.161031 8.766271 9.084982 0.000000 C9H8O3 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 0 156.09449999999998 AuxInfo=1/0/N:10,6,7,8,9,4,5,11,12,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.1/rA:20O1OO1C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s2s3s11;s6;s7;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.3048883 0.5023762 0.4276827 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= 20376 LenC2= 3641 LenP2D= 12857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.84D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -572.441691944100 -572.516628843987 -0.074936899887 -572.594897517916 -0.078268673929 -572.071606143292 0.523291374624 -572.671502293182 -0.599896149890 -572.707288662601 -0.035786369419 -572.715485790368 -0.008197127767 -572.715712018279 -0.000226227911 -572.715771450848 -0.000059432569 -572.715779682601 -0.000008231753 -572.715781024060 -0.000001341459 -572.715798695357 -0.000017671297 -572.715798742715 -0.000000047358 -572.715798742909 -0.000000000195 -572.715798773638 -0.000000030729 -572.715798782092 -0.000000008453 -572.715798782291 -0.000000000200 -572.715798782325 -0.000000000034 -572.715798782336 -0.000000000010 -572.715798782 19 5.700230097281e+02 -2.607631956386e+03 8.302550746992e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760944. IVT= 76750 IEndB= 76750 NGot= 2818572288 MDV= 2775096953 LenX= 2775096953 LenY= 2775078016 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571948 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.35D-15 1.59D-09 XBig12= 4.43D+02 1.67D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 1.42D+02 2.16D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 5.49D-01 8.39D-02. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 2.76D-04 1.55D-03. 46 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 5.05D-08 2.26D-05. 8 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 3.44D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 8.83D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.92D-15 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.101 -7.347 108.140 -1.982 0.184 52.940 309.797 -44.344 254.403 -3.886 7.894 89.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT500.500S Sat Sep 2 17:44:05 2017 -18.82791 -18.78882 -18.77565 -10.05498 -10.01247 -9.94139 -9.93491 -9.92776 -9.92466 -9.92200 -9.92174 -9.90842 -1.03763 -0.96849 -0.95648 -0.79988 -0.72938 -0.69430 -0.66519 -0.63232 -0.56768 -0.56619 -0.52421 -0.48136 -0.43896 -0.43241 -0.42584 -0.41573 -0.39992 -0.39065 -0.39018 -0.38073 -0.36395 -0.35858 -0.34907 -0.32927 -0.32165 -0.31340 -0.29195 -0.26943 -0.24556 -0.23837 -0.21539 -0.12536 -0.06682 -0.05365 -0.00789 0.02796 0.08218 0.08692 0.09216 0.12188 0.12604 0.13915 0.14325 0.15083 0.15542 0.16033 0.18519 0.18999 0.21601 0.23146 0.23313 0.23539 0.24673 0.25320 0.27011 0.28503 0.29407 0.31438 0.32153 0.32889 0.33601 0.35360 0.36067 0.37128 0.37476 0.38427 0.38901 0.40740 0.41364 0.41550 0.42677 0.43327 0.45390 0.47542 0.48922 0.51259 0.53514 0.54432 0.59070 0.61012 0.61288 0.62732 0.65801 0.67681 0.69339 0.72469 0.74385 0.76662 0.77683 0.79337 0.83168 0.85438 0.87496 0.89179 0.92000 0.93510 0.96398 0.97581 1.00466 1.03293 1.05270 1.06457 1.07442 1.11193 1.18761 1.23003 1.26234 1.34839 1.44128 1.55623 1.63957 1.68250 22.25314 22.44841 22.49711 22.55523 22.56254 22.62549 22.65431 22.69890 22.76468 41.42519 41.50545 41.52905 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 O O O C C C C C C C C C H H H H H H H H -0.178459 -0.374739 -0.228461 0.445525 0.305804 -0.388271 -0.375337 -0.311166 -0.335635 -0.800855 0.038688 0.093645 0.237742 0.238764 0.265939 0.275079 0.231112 0.230742 0.244292 0.385588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.178459 0.010850 -0.228461 0.445525 0.305804 -0.150529 -0.136573 -0.045227 -0.060556 -0.094708 0.038688 0.093645 0.00000 1.22451944e+00 -7.45051240e-01 4.25305829e-01 1.66101039e+02 -7.34726914e+00 1.08140019e+02 -1.98201456e+00 1.83768842e-01 5.29397218e+01 -11.3762 -2.5938 -0.0009 0.0003 0.0008 9.0366 20.9209 34.2346 46.7931 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 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