Gaussian 09 GINC-KIMIK2077 CBGUSER 000068289 EM64L-G09RevD.01 1-Jun-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 132.0731 0 1 AuxInfo=1/0/N:10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:16OOOC3C3CC3C3C3C3HHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s3s7;s8s9;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2335.inp" -scrdir="/scratch/" chk=000068289.chk nprocshared=4 mem=3GB #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 000068289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 4 6 5 6 9 16 5 7 8 11 12 9 13 10 14 10 15 1.3609 1.4423 1.3608 1.4422 1.3623 0.9727 1.3762 1.3797 1.3799 1.0961 1.0962 1.3971 1.0846 1.3969 1.0841 1.4059 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 9 1 1 5 2 2 4 1 1 1 2 2 11 4 4 9 5 5 10 3 3 7 8 8 9 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 6 16 5 7 7 4 8 8 2 11 12 11 12 12 9 13 13 10 14 14 7 10 10 9 15 15 101.0064 101.0206 108.8929 112.3304 125.9212 121.7483 112.3148 125.9381 121.7471 113.3277 108.6827 108.6723 108.6746 108.6673 108.7277 117.6513 121.1969 121.1519 117.6513 121.5184 120.8302 119.797 119.6009 120.602 120.5999 119.0572 120.3429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 6 6 5 5 5 16 16 1 1 7 7 1 1 5 5 2 2 4 4 4 4 13 13 5 5 14 14 3 3 7 7 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 4 4 6 6 6 5 5 6 6 6 9 9 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 7 2 11 12 4 8 1 11 12 7 10 2 8 2 8 9 13 9 13 10 14 10 14 3 10 3 10 9 15 9 15 8 15 8 15 -0.0558 -179.9929 0.0776 -120.8474 120.9861 0.031 -179.9983 -0.0685 120.8612 -120.9797 -179.9768 -0.0339 0.0171 -179.955 179.9572 -0.0149 179.9276 -0.0572 -0.004 -179.9888 -179.9448 0.0306 0.0233 179.9987 179.9559 0.0135 -0.0594 179.9983 -0.0135 179.9933 -179.989 0.0177 -179.9472 0.0459 -0.0048 179.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2520 LenP2D= 9461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.17D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01329 0.02058 0.02087 0.02100 0.02183 0.02190 0.02233 0.02243 0.02252 0.02333 0.02344 0.07495 0.09050 0.11701 0.11937 0.15098 0.16000 0.16055 0.16106 0.21718 0.22657 0.24191 0.24853 0.25062 0.28300 0.34114 0.34144 0.35151 0.35468 0.35609 0.37025 0.38419 0.40442 0.43099 0.43759 0.47717 0.48173 0.48789 0.49761 0.51444 0.52879 0.53798 RFO step: Lambda=-3.25397438D-06. 1 2 0.00063923 0.00000053 0.00000056 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.67468 2.81313 2.68744 2.80675 2.66092 1.86881 2.67009 2.63448 2.63611 2.08678 2.08671 2.68783 2.06232 2.68942 2.06477 2.67698 2.07290 1.84369 1.83980 1.93283 1.92802 2.21501 2.14015 1.92849 2.23471 2.11998 1.88478 1.89941 1.89943 1.90415 1.90414 1.97010 2.02731 2.14640 2.10947 2.04651 2.11975 2.11692 2.01730 2.13912 2.12677 2.10564 2.08232 2.09523 -0.00078 3.14098 0.00129 -2.06357 2.06615 0.00085 -3.14099 -0.00131 2.06052 -2.06315 3.14150 -0.00014 -0.00004 -3.14141 3.14138 0.00002 3.14140 -0.00018 0.00000 -3.14158 -3.14136 0.00023 -0.00004 3.14155 3.14154 -0.00001 -0.00007 3.14158 0.00004 -3.14153 -3.14155 0.00006 -3.14155 0.00002 -0.00002 3.14156 -0.00014 0.00033 -0.00012 0.00021 0.00063 -0.00011 -0.00047 -0.00015 -0.00040 -0.00021 -0.00021 0.00012 -0.00006 0.00026 -0.00004 -0.00032 -0.00014 0.00001 0.00004 -0.00008 0.00012 0.00002 -0.00014 0.00010 -0.00032 0.00022 -0.00027 0.00004 0.00004 0.00011 0.00010 -0.00003 0.00008 0.00018 -0.00026 0.00003 0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00018 -0.00010 0.00028 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 0.00074 0.00066 0.00053 0.00093 0.00019 -0.00008 -0.00040 -0.00044 -0.00036 -0.00036 0.00047 -0.00024 0.00033 -0.00012 -0.00117 -0.00013 -0.00024 -0.00024 -0.00054 0.00018 -0.00016 -0.00002 0.00018 -0.00027 0.00010 0.00012 -0.00042 -0.00041 -0.00051 -0.00051 0.00168 -0.00037 0.00079 -0.00042 0.00012 0.00003 -0.00015 -0.00078 0.00019 0.00059 -0.00041 0.00022 0.00019 0.00000 -0.00002 0.00001 0.00078 -0.00077 0.00001 0.00003 -0.00001 -0.00072 0.00070 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00058 0.00062 -0.00061 0.00044 0.00079 -0.00030 -0.00087 -0.00010 -0.00058 -0.00036 -0.00036 0.00006 0.00003 0.00048 0.00001 0.00015 -0.00030 0.00008 0.00024 -0.00027 0.00027 0.00036 -0.00063 0.00012 -0.00093 0.00082 -0.00071 0.00004 0.00003 0.00082 0.00080 -0.00098 0.00045 0.00091 -0.00136 -0.00011 0.00029 -0.00018 0.00010 0.00004 -0.00014 -0.00040 -0.00110 0.00149 -0.00006 -0.00003 0.00008 -0.00052 0.00065 0.00005 0.00004 -0.00008 0.00002 -0.00015 -0.00001 0.00006 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00005 0.00004 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00002 0.00002 0.00005 -0.00004 0.00137 0.00006 0.00097 0.00173 -0.00011 -0.00095 -0.00050 -0.00101 -0.00072 -0.00072 0.00054 -0.00021 0.00081 -0.00012 -0.00101 -0.00043 -0.00016 0.00000 -0.00080 0.00045 0.00019 -0.00064 0.00029 -0.00121 0.00091 -0.00058 -0.00037 -0.00038 0.00030 0.00028 0.00070 0.00008 0.00170 -0.00178 0.00001 0.00032 -0.00033 -0.00068 0.00023 0.00045 -0.00081 -0.00087 0.00168 -0.00006 -0.00005 0.00009 0.00026 -0.00011 0.00005 0.00006 -0.00009 -0.00070 0.00055 0.00001 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00002 0.00002 0.00003 2.67463 2.81450 2.68750 2.80772 2.66264 1.86870 2.66914 2.63399 2.63510 2.08607 2.08600 2.68837 2.06211 2.69023 2.06465 2.67597 2.07247 1.84353 1.83980 1.93203 1.92847 2.21520 2.13951 1.92878 2.23351 2.12090 1.88419 1.89904 1.89904 1.90446 1.90442 1.97080 2.02739 2.14811 2.10769 2.04652 2.12008 2.11659 2.01662 2.13934 2.12722 2.10483 2.08145 2.09690 -0.00084 3.14094 0.00138 -2.06331 2.06603 0.00090 -3.14093 -0.00140 2.05982 -2.06260 3.14151 -0.00009 -0.00004 -3.14141 3.14138 0.00001 3.14142 -0.00018 0.00003 -3.14156 -3.14137 0.00021 -0.00004 3.14154 3.14156 -0.00003 -0.00003 3.14156 0.00004 -3.14155 -3.14155 0.00005 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000628 0.000151 0.003047 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.105529e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 4 6 5 6 9 16 5 7 8 11 12 9 13 10 14 10 15 1.4154 1.4886 1.4221 1.4853 1.4081 0.9889 1.413 1.3941 1.395 1.1043 1.1042 1.4223 1.0913 1.4232 1.0926 1.4166 1.0969 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001 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 4 5 9 1 1 5 2 2 4 1 1 1 2 2 11 4 4 9 5 5 10 3 3 7 8 8 9 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 6 16 5 7 7 4 8 8 2 11 12 11 12 12 9 13 13 10 14 14 7 10 10 9 15 15 105.6356 105.4128 110.7433 110.4674 126.9108 122.6217 110.4944 128.0396 121.4661 107.9898 108.8284 108.8291 109.1 109.0991 112.8785 116.1565 122.9798 120.8637 117.2566 121.4529 121.2904 115.5828 122.5623 121.8549 120.6441 119.3083 120.0476 -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 = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003 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 6 6 4 4 4 6 6 5 5 5 16 16 1 1 7 7 1 1 5 5 2 2 4 4 4 4 13 13 5 5 14 14 3 3 7 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 4 4 6 6 6 5 5 6 6 6 9 9 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 7 2 11 12 4 8 1 11 12 7 10 2 8 2 8 9 13 9 13 10 14 10 14 3 10 3 10 9 15 9 15 8 15 8 -0.0449 179.9652 0.0741 -118.234 118.3815 0.0488 -179.9654 -0.0753 118.0589 -118.2098 179.9946 -0.0083 -0.0025 -179.9894 179.9879 0.0011 179.9891 -0.0103 0.0003 -179.9992 -179.9866 0.0132 -0.0022 179.9975 179.9968 -0.0004 -0.0038 179.9991 0.0021 -179.9966 -179.9976 0.0036 180.0022 0.0009 -0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:16OOOC3C3CC3C3C3C3HHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s3s7;s8s9;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.409888 0.000000 4.822119 5.466625 0.000000 1.360858 2.273229 3.626120 0.000000 2.273505 1.360774 4.115288 1.376154 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1.72507 -0.58354 -0.43190 -0.33037 -0.78878 0.85086 -0.23634 -0.26205 -0.00307 -0.07535 0.52391 -0.13969 -0.36270 0.11298 0.28514 -0.11004 -0.16120 -0.01675 0.00762 0.05768 0.00892 0.01957 -0.05268 -0.00567 -0.01094 0.00940 -0.00027 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13234 0.85927 0.95438 0.89196 0.97979 1.12727 1.33858 0.14747 0.33038 0.45732 1.13233 0.85928 0.95284 0.89279 1.02324 1.07862 1.34678 0.20470 0.26849 0.45994 1.13223 0.85950 0.94633 0.88201 0.99789 1.16863 1.32038 0.21436 0.36891 0.52501 1.17426 0.81395 0.77651 0.23570 0.87417 0.88401 0.86392 -0.07475 0.01509 0.20349 1.17421 0.81397 0.77238 0.24656 0.79512 0.95150 0.89047 -0.04962 0.05271 0.20415 1.17445 0.81399 0.77281 0.59926 0.85043 0.66845 1.03897 0.05777 0.05779 0.22238 1.17420 0.81416 0.74036 0.53266 0.89794 0.95052 0.83689 0.10796 0.19237 0.24818 1.17428 0.81414 0.74760 0.51059 0.91206 0.94671 0.79730 0.00982 0.15583 0.23958 1.17437 0.81407 0.77627 0.25943 0.79710 0.94441 0.82575 -0.03977 -0.12414 0.19485 1.17426 0.81419 0.74165 0.52647 0.92456 0.90242 0.83398 0.16981 0.04775 0.28750 0.52008 0.24419 0.52005 0.24421 0.51048 0.21520 0.51559 0.23096 0.51794 0.26049 0.49331 0.15232 -0.1283 1.5348 -0.0008 1.5402 -46.8548 -58.1065 -59.2443 -8.1502 -0.0048 0.0008 7.8804 -3.3713 -4.5091 -8.1502 -0.0048 0.0008 -5.3655 7.4540 -0.0005 -9.1276 14.5273 0.0000 6.6372 -2.7023 -0.0014 0.0015 -977.0580 -394.2889 -65.5110 -103.1862 0.0024 14.2355 0.0041 0.0041 -0.0004 -300.2977 -208.9547 -89.4974 -0.0029 -0.0078 2.4411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:16OOOC3C3CC3C3C3C3HHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s3s7;s8s9;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.405792 0.000000 4.903459 5.593581 0.000000 1.415378 2.329366 3.654191 0.000000 2.323431 1.422133 4.191476 1.412952 0.000000 1.488644 1.485269 5.962002 2.314109 2.313275 0.000000 2.513349 3.656504 2.394883 1.394109 2.462475 3.679200 0.000000 3.643939 2.532450 3.771339 2.449511 1.394970 3.683334 2.892712 0.000000 3.747503 4.190975 1.408097 2.390568 2.784170 4.650130 1.422340 2.467263 0.000000 4.186712 3.772745 2.477227 2.784951 2.406203 4.661383 2.481248 1.423179 1.416598 0.000000 2.120510 2.121044 6.617315 3.042266 3.043525 1.104278 4.343011 4.351424 5.332674 5.345356 0.000000 2.120491 2.121005 6.618941 3.043306 3.044580 1.104241 4.344301 4.352732 5.334209 5.346902 1.840359 0.000000 2.846428 4.517329 2.611581 2.188816 3.463396 4.237793 1.091334 3.983992 2.192410 3.468674 4.825304 4.826455 0.000000 4.497920 2.847638 4.670416 3.445610 2.174950 4.229794 3.985326 1.092627 3.462934 2.198758 4.823669 4.824840 5.076616 0.000000 5.282835 4.693923 2.734025 3.881801 3.402918 5.699883 3.469128 2.181070 2.183151 1.096930 6.364111 6.365738 4.367238 2.527724 0.000000 5.701773 6.079738 0.988931 4.372989 4.657611 6.634299 3.240836 3.949389 1.986737 2.535116 7.296339 7.298025 3.584353 4.681427 2.368555 0.000000 3.2860944 0.9877635 0.7633900 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2515 LenP2D= 9368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.04D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -495.211743193640 -495.250082086372 -0.038338892732 -495.335455706289 -0.085373619917 -495.342184574913 -0.006728868624 -495.350286800382 -0.008102225469 -495.350809492002 -0.000522691620 -495.350825567162 -0.000016075159 -495.350829411961 -0.000003844799 -495.350824166329 0.000005245632 -495.350824117527 0.000000048802 -495.350824290414 -0.000000172887 -495.350824309312 -0.000000018898 -495.350824311816 -0.000000002505 -495.350824311854 -0.000000000037 -495.350824311862 -0.000000000008 -495.350824311865 -0.000000000003 -495.350824312 16 4.940976296590e+02 -2.186407303976e+03 6.834934167191e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21037302. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04772873e-02 6.03850071e-01 -3.08371593e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 0.013272477 -0.015611716 -0.000002250 0.025296411 0.008794176 0.000020297 -0.021417447 -0.025060634 0.000027289 -0.045692560 -0.009719025 0.000048204 -0.035156887 0.029204534 -0.000035752 0.072914420 -0.012366470 0.000057975 -0.005237391 -0.018420261 0.000017730 -0.000227318 0.010870473 0.000029986 0.014965759 0.017217946 -0.000087941 -0.005063774 0.004186337 -0.000000624 0.002617969 -0.000823517 -0.006796959 0.002610711 -0.000819326 0.006727445 -0.002279397 -0.005046197 -0.000004335 0.002508913 0.005575947 -0.000001041 -0.005952076 0.004114715 -0.000002178 -0.013159813 0.007903018 0.000002155 0.072914420 0.016755338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -495.369792503340 -495.369822357361 -0.000029854020 -495.369831335377 -0.000008978017 -495.369847673891 -0.000016338514 -495.369848716686 -0.000001042794 -495.369848733230 -0.000000016544 -495.369848741604 -0.000000008375 -495.369848741723 -0.000000000118 -495.369848741784 -0.000000000062 -495.369848741797 -0.000000000013 -495.369848741797 0.000000000001 -495.369848742 11 4.931428649966e+02 -2.161623572818e+03 6.718421898472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21035901. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 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 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 -18.812173 -18.809152 -18.794413 -10.018214 -9.974208 -9.974136 -9.966930 -9.920977 -9.914768 -9.914030 -1.027937 -0.971993 -0.944917 -0.788240 -0.695418 -0.690799 -0.618405 -0.578011 -0.565569 -0.508151 -0.469807 -0.461536 -0.461116 -0.409745 -0.404828 -0.399892 -0.369455 -0.362254 -0.329096 -0.328103 -0.317268 -0.315131 -0.305466 -0.253459 -0.215972 -0.176199 -0.041308 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 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0.81424 0.74090 0.53368 0.91267 0.89556 0.82872 0.14841 0.04358 0.28731 0.51459 0.24943 0.51460 0.24938 0.50604 0.21966 0.51093 0.23910 0.51255 0.26631 0.48499 0.16178 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C H H H H H H -0.268972 -0.268995 -0.437814 0.243789 0.162721 -0.199908 -0.464932 -0.295363 0.338212 -0.379378 0.235973 0.236028 0.274295 0.249973 0.221144 0.353228 0.00000 -8.26886721e-02 5.92884547e-01 -8.69635372e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2102 1.5070 -0.0022 1.5215 -44.7092 -58.3086 -59.6803 -8.3896 -0.0050 0.0000 9.5236 -4.0759 -5.4476 -8.3896 -0.0050 0.0000 -6.2238 7.8396 -0.0213 -9.7545 11.6758 -0.0140 7.2379 -3.2538 -0.0079 0.0016 -978.1820 -407.4759 -66.5139 -108.3849 -0.0127 14.8916 0.0003 -0.0358 -0.0012 -316.6112 -219.1113 -93.0344 -0.0133 -0.0151 2.0940 0 -495.3698487 3.409E-9 3.026E-4 7.0805285,-3.0303547,-4.0501738,-6.2374318,-0.0036959,0.0000256 C01 [X(C7H6O3)] -0.0826887 0.5928845 -0.0008696 @ -0.000461277 -0.000094136 0.000003310 -0.000364349 0.000238974 0.000003057 -0.000674282 -0.000211319 0.000001744 0.000234544 0.000309382 -0.000002091 -0.000523107 -0.000428437 0.000000789 0.000744888 0.000049143 -0.000004916 0.000506286 -0.000017998 0.000001264 0.000744487 -0.000059319 -0.000000794 0.000609178 0.000548285 -0.000003112 -0.000701440 -0.000357314 0.000000165 -0.000100097 -0.000025122 0.000185236 -0.000099914 -0.000024860 -0.000184788 -0.000201470 0.000107113 0.000000076 -0.000044934 -0.000034404 0.000000125 0.000227572 0.000046506 0.000000627 0.000103917 -0.000046494 -0.000000694 132.0731 AuxInfo=1/0/N:10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:16OOOC3C3CC3C3C3C3HHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s3s7;s8s9;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000068289 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:16OOOC3C3CC3C3C3C3HHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s3s7;s8s9;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2697.inp" -scrdir="/scratch/" chk=000068289-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 000068289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000755 0.000302 0.004642 0.001325 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.082612e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 501.2686729654 112 264 112 36 36 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:16OOOC3C3CC3C3C3C3HHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s3s7;s8s9;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.405792 0.000000 4.903459 5.593581 0.000000 1.415378 2.329365 3.654191 0.000000 2.323431 1.422133 4.191476 1.412952 0.000000 1.488645 1.485270 5.962003 2.314109 2.313275 0.000000 2.513348 3.656504 2.394883 1.394109 2.462475 3.679200 0.000000 3.643939 2.532450 3.771338 2.449511 1.394971 3.683334 2.892711 0.000000 3.747503 4.190975 1.408097 2.390568 2.784170 4.650131 1.422340 2.467263 0.000000 4.186712 3.772744 2.477227 2.784951 2.406203 4.661384 2.481248 1.423178 1.416598 0.000000 2.120509 2.121044 6.617315 3.042265 3.043525 1.104277 4.343011 4.351424 5.332674 5.345355 0.000000 2.120492 2.121006 6.618942 3.043306 3.044580 1.104241 4.344301 4.352732 5.334209 5.346902 1.840359 0.000000 2.846428 4.517329 2.611581 2.188816 3.463395 4.237793 1.091334 3.983991 2.192409 3.468674 4.825304 4.826455 0.000000 4.497920 2.847638 4.670416 3.445610 2.174950 4.229794 3.985326 1.092628 3.462935 2.198758 4.823668 4.824840 5.076616 0.000000 5.282835 4.693923 2.734024 3.881801 3.402918 5.699884 3.469128 2.181069 2.183151 1.096930 6.364110 6.365739 4.367238 2.527724 0.000000 5.701773 6.079738 0.988930 4.372989 4.657610 6.634299 3.240835 3.949388 1.986737 2.535116 7.296338 7.298025 3.584352 4.681427 2.368555 0.000000 C7H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,8,7,6,9,5,4,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:16OOOC3C3CC3C3C3C3HHHHHH/rB:;;s1;s2s4;s1s2;s4;s5;s3s7;s8s9;s6;s6;s7;s8;s10;s3;/rC:;;;;;;;;;;;;;;;; 3.2860949 0.9877634 0.7633899 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= 2628 NPrTT= 13758 LenC2= 2515 LenP2D= 9368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.04D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -495.240894415535 -495.268427505723 -0.027533090189 -495.355306438320 -0.086878932596 -495.362314362290 -0.007007923970 -495.369177502899 -0.006863140609 -495.369844285687 -0.000666782788 -495.369875030963 -0.000030745276 -495.369877890317 -0.000002859353 -495.369844490207 0.000033400109 -495.369844547755 -0.000000057547 -495.369844584439 -0.000000036684 -495.369844608422 -0.000000023983 -495.369844609891 -0.000000001470 -495.369844609924 -0.000000000033 -495.369844609940 -0.000000000016 -495.369844609947 -0.000000000007 -495.369844610 16 4.931429089844e+02 -2.161623660288e+03 6.718422337287e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21036085. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21028543. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.36D-15 1.96D-09 XBig12= 2.75D+02 9.74D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.36D-15 1.96D-09 XBig12= 8.88D+01 1.87D+00. 48 vectors produced by pass 2 Test12= 5.36D-15 1.96D-09 XBig12= 7.42D-01 1.21D-01. 48 vectors produced by pass 3 Test12= 5.36D-15 1.96D-09 XBig12= 7.21D-04 4.13D-03. 37 vectors produced by pass 4 Test12= 5.36D-15 1.96D-09 XBig12= 1.45D-07 5.38D-05. 9 vectors produced by pass 5 Test12= 5.36D-15 1.96D-09 XBig12= 1.12D-11 4.31D-07. 2 vectors produced by pass 6 Test12= 5.36D-15 1.96D-09 XBig12= 7.35D-16 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 240 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.246 4.316 83.833 0.002 0.000 38.402 238.956 3.916 184.051 0.012 0.001 55.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT347.200S Thu Jun 1 14:50:47 2017 -18.81217 -18.80915 -18.79441 -10.01821 -9.97421 -9.97413 -9.96693 -9.92097 -9.91477 -9.91403 -1.02794 -0.97199 -0.94492 -0.78824 -0.69542 -0.69080 -0.61841 -0.57801 -0.56557 -0.50815 -0.46981 -0.46154 -0.46112 -0.40974 -0.40483 -0.39989 -0.36945 -0.36225 -0.32910 -0.32810 -0.31727 -0.31513 -0.30547 -0.25346 -0.21597 -0.17620 -0.04131 -0.02075 0.01850 0.03861 0.05086 0.06555 0.10129 0.10481 0.11750 0.14484 0.15226 0.16745 0.17754 0.19299 0.21313 0.23303 0.24271 0.24879 0.25440 0.28444 0.28568 0.30270 0.33059 0.33927 0.35570 0.35981 0.36894 0.37997 0.40241 0.40250 0.41260 0.42798 0.44373 0.44704 0.48396 0.48657 0.49755 0.56606 0.60604 0.60901 0.63256 0.68718 0.70041 0.71974 0.74990 0.75544 0.81073 0.81535 0.83298 0.85080 0.91739 0.92299 0.95091 0.97522 0.99340 1.02688 1.06293 1.07280 1.14685 1.15890 1.18910 1.29301 1.39763 1.67658 1.74886 1.77228 22.23578 22.45233 22.50005 22.55767 22.61024 22.67063 22.75703 41.50001 41.54055 41.54429 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C H H H H H H -0.268964 -0.268990 -0.437818 0.243800 0.162720 -0.199927 -0.464942 -0.295367 0.338230 -0.379382 0.235976 0.236031 0.274295 0.249969 0.221142 0.353227 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.268964 -0.268990 -0.084590 0.243800 0.162720 0.272081 -0.190647 -0.045398 0.338230 -0.158240 0.00000 9.07805148e-02 5.91703360e-01 8.69616544e-04 1.22245890e+02 4.31562708e+00 8.38332381e+01 1.53523320e-03 -2.99036911e-04 3.84021710e+01 -68.3238 -6.8496 -0.0009 -0.0008 -0.0006 6.2316 15.3128 151.2082 220.9143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -68.3119 151.2079 220.9136 307.8011 326.6409 341.6492 422.6464 424.0789 465.4979 593.6654 593.9013 678.5988 700.1054 732.6450 774.3092 775.3862 846.6591 849.8616 894.4801 914.8063 978.3922 1052.0044 1066.1353 1120.6642 1126.6613 1138.0145 1188.8503 1261.3007 1271.5630 1367.3263 1407.9235 1456.8694 1483.5933 1491.0069 1625.4348 1631.7806 3006.1445 3082.1414 3129.2819 3182.5697 3198.7258 3588.1636 2.3958 8.4174 5.9483 5.9214 7.4854 1.1017 3.0566 5.9798 6.0171 3.6839 6.0267 9.8292 4.4733 7.9668 1.4156 6.2578 10.1556 1.4679 1.3193 4.1526 5.4505 3.2286 1.4564 1.0361 1.4433 1.5183 1.6668 1.4840 4.3025 1.2678 4.4348 4.0655 1.5121 1.9208 7.8283 8.3596 1.0533 1.1189 1.0902 1.0951 1.0940 1.0661 0.0066 0.1134 0.1710 0.3305 0.4705 0.0758 0.3217 0.6336 0.7682 0.7650 1.2524 2.6668 1.2918 2.5195 0.5001 2.2167 4.2892 0.6246 0.6219 2.0475 3.0741 2.1052 0.9753 0.7666 1.0795 1.1586 1.3880 1.3910 4.0987 1.3965 5.1794 5.0840 1.9609 2.5158 12.1858 13.1146 5.6084 6.2626 6.2900 6.5350 6.5950 8.0868 16.4306 0.0009 2.0175 10.0663 1.3082 145.9927 1.6251 2.9240 2.9814 18.7185 1.1424 0.0837 0.6658 19.7361 56.7849 20.2911 33.5454 36.3046 3.8772 27.3867 159.0318 23.0441 4.4230 0.0014 76.9535 171.3153 49.7346 78.4856 38.2229 1.8004 114.1164 75.0476 43.3462 75.9490 18.4230 38.1282 120.3594 36.0790 13.6813 3.3667 0.0175 38.7895 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.40 -0.07 -0.52 0.40 0.07 -0.52 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 0.40 0.00 0.00 0.40 0.00 0.00 -0.23 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.22 0.00 0.00 -0.06 0.00 0.00 -0.22 0.02 -0.19 0.10 -0.02 0.19 0.10 0.00 0.00 -0.16 0.00 0.00 -0.19 0.00 0.00 -0.22 0.00 0.00 0.49 0.00 0.00 0.35 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 -0.19 0.00 0.00 -0.20 0.00 0.00 0.08 0.00 0.00 -0.34 0.00 0.00 0.07 0.00 0.00 -0.08 0.00 0.00 0.20 -0.06 0.15 0.05 0.06 -0.15 0.05 0.00 0.00 -0.38 0.00 0.00 0.24 0.00 0.00 0.49 0.00 0.00 0.31 -0.20 0.00 0.00 0.13 0.07 0.00 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