Gaussian 09 GINC-KIMIK2030 CBGUSER 000155058 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,10,7,9,6,8,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4s5;s4;s1s4;s5;s7s9;s2s3s5;s2;s6;s7;s8;s8;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32300.inp" -scrdir="/scratch/" chk=000155058.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 000155058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 12 12 12 8 19 11 12 11 6 7 8 6 9 11 13 10 14 15 16 10 17 18 20 21 22 1.4223 0.9724 1.3681 1.4316 1.2383 1.3948 1.3948 1.4917 1.3948 1.3949 1.4542 1.0877 1.3949 1.0867 1.0954 1.095 1.3948 1.0868 1.0862 1.094 1.0932 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 6 6 7 6 6 9 4 4 5 4 4 10 1 1 1 4 4 15 5 5 10 7 7 9 2 2 3 2 2 2 20 20 21 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 19 12 7 8 8 9 11 11 5 13 13 10 14 14 4 15 16 15 16 16 10 17 17 9 18 18 3 5 5 20 21 22 21 22 22 108.2839 116.8776 120.0003 120.0032 119.9965 120.003 120.0478 119.9492 120.0009 119.748 120.2506 119.9963 120.6986 119.3051 109.3899 108.7499 108.5413 111.4887 111.4091 107.1692 119.993 121.6774 118.3253 120.0066 119.9783 120.0149 123.9732 111.5836 124.4432 110.1555 108.1506 110.1525 108.8121 110.6939 108.815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 19 19 19 12 12 11 11 11 7 7 8 8 6 6 8 8 6 6 6 7 7 7 9 9 11 11 6 6 11 11 6 6 9 9 4 4 14 14 5 5 17 17 1 1 1 2 2 2 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 7 7 7 7 9 9 9 9 8 8 8 11 11 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 4 15 16 3 5 20 21 22 5 13 5 13 10 14 10 14 1 15 16 1 15 16 4 13 4 13 10 17 10 17 2 3 2 3 9 18 9 18 7 18 7 18 49.5786 -72.3985 171.328 0.0013 -179.9444 -61.2066 179.9892 61.1833 0.0095 -179.7093 -179.947 0.3343 -0.0143 179.9282 179.9421 -0.1153 -90.0475 30.2693 149.9466 89.9961 -149.6871 -30.0098 0.0051 179.7225 179.9711 -0.3116 -0.0149 179.214 -179.9809 -0.752 149.9725 -29.9729 -30.0616 149.993 0.0045 -179.8378 -179.9388 0.2189 0.0101 179.8523 -179.2444 0.5978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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= 4278 NPrTT= 22018 LenC2= 3987 LenP2D= 13926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.80D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00484 0.01064 0.01291 0.01664 0.01942 0.02084 0.02130 0.02155 0.02158 0.02162 0.02167 0.02200 0.02245 0.05879 0.06562 0.07409 0.10021 0.10734 0.11736 0.13750 0.14807 0.15321 0.15998 0.16034 0.16035 0.16091 0.16212 0.16894 0.22009 0.22091 0.22846 0.23508 0.23773 0.24961 0.25168 0.26128 0.28374 0.32803 0.33961 0.34283 0.34358 0.34395 0.34490 0.35088 0.35166 0.35231 0.35289 0.35616 0.38937 0.42277 0.42546 0.43057 0.46089 0.46548 0.46845 0.49232 0.50032 0.53019 0.88675 RFO step: Lambda=-2.50991317D-09. 1 2 0.00050340 0.00000021 0.00000018 0.00000000 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.78220 1.87290 2.64513 2.79841 2.37447 2.66796 2.68379 2.87888 2.68116 2.67950 2.81866 2.07233 2.66956 2.07047 2.09780 2.08693 2.66745 2.06599 2.07001 2.08439 2.07677 2.08453 1.89797 2.01312 2.07737 2.10712 2.09868 2.09410 2.05747 2.13158 2.10551 2.11377 2.06391 2.10284 2.07365 2.10669 1.97288 1.94193 1.80512 1.92096 1.93600 1.88225 2.08554 2.08297 2.11467 2.10096 2.09131 2.09091 2.13751 1.95710 2.18858 1.92506 1.82906 1.92481 1.94072 1.90311 1.94047 1.02197 -1.14987 3.11695 0.00005 3.14134 -1.04486 -3.13512 1.05823 0.01136 -3.12998 -3.12468 0.01717 -0.00776 3.13089 3.12830 -0.01624 -2.48231 -0.29906 1.78257 0.66491 2.84816 -1.35339 -0.00753 3.13381 -3.14031 0.00103 -0.00006 -3.13771 3.13234 -0.00531 -3.13832 0.00296 0.01228 -3.12963 0.00030 -3.14008 -3.13829 0.00452 0.00363 -3.13918 3.14121 -0.00160 0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00013 0.00011 0.00013 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00005 0.00012 0.00012 -0.00003 -0.00004 -0.00010 -0.00011 -0.00085 -0.00081 -0.00085 -0.00078 -0.00074 -0.00078 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00007 0.00008 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00008 0.00001 -0.00006 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00045 0.00044 0.00044 -0.00001 -0.00002 -0.00027 -0.00026 -0.00027 0.00001 0.00001 0.00006 0.00006 -0.00002 -0.00003 -0.00007 -0.00007 -0.00021 -0.00021 -0.00027 -0.00016 -0.00016 -0.00022 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00005 -0.00006 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00001 0.00002 0.00007 0.00001 -0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00058 0.00055 0.00056 0.00000 -0.00001 -0.00028 -0.00027 -0.00027 0.00005 0.00006 0.00017 0.00018 -0.00005 -0.00007 -0.00017 -0.00019 -0.00106 -0.00102 -0.00112 -0.00093 -0.00090 -0.00100 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 2.78220 1.87290 2.64511 2.79840 2.37448 2.66795 2.68379 2.87888 2.68115 2.67950 2.81865 2.07233 2.66957 2.07047 2.09781 2.08694 2.66745 2.06599 2.07001 2.08439 2.07677 2.08452 1.89800 2.01312 2.07738 2.10712 2.09867 2.09410 2.05747 2.13157 2.10551 2.11377 2.06390 2.10281 2.07363 2.10674 1.97290 1.94195 1.80520 1.92096 1.93594 1.88219 2.08553 2.08298 2.11466 2.10098 2.09131 2.09090 2.13753 1.95709 2.18857 1.92505 1.82906 1.92481 1.94071 1.90312 1.94047 1.02256 -1.14932 3.11752 0.00004 3.14133 -1.04515 -3.13539 1.05796 0.01141 -3.12993 -3.12450 0.01735 -0.00781 3.13082 3.12813 -0.01642 -2.48337 -0.30008 1.78145 0.66398 2.84726 -1.35439 -0.00755 3.13379 -3.14032 0.00102 -0.00007 -3.13771 3.13231 -0.00533 -3.13832 0.00296 0.01230 -3.12961 0.00032 -3.14006 -3.13825 0.00455 0.00364 -3.13916 3.14121 -0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.002226 0.000503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.521682e-09 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 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 12 12 12 8 19 11 12 11 6 7 8 6 9 11 13 10 14 15 16 10 17 18 20 21 22 1.4723 0.9911 1.3997 1.4809 1.2565 1.4118 1.4202 1.5234 1.4188 1.4179 1.4916 1.0966 1.4127 1.0956 1.1101 1.1044 1.4116 1.0933 1.0954 1.103 1.099 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 8 11 6 6 7 6 6 9 4 4 5 4 4 10 1 1 1 4 4 15 5 5 10 7 7 9 2 2 3 2 2 2 20 20 21 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 19 12 7 8 8 9 11 11 5 13 13 10 14 14 4 15 16 15 16 16 10 17 17 9 18 18 3 5 5 20 21 22 21 22 22 108.7454 115.3432 119.0244 120.7293 120.2455 119.9831 117.8844 122.1305 120.6371 121.1098 118.2531 120.4838 118.8116 120.7044 113.038 111.2645 103.4258 110.0626 110.9245 107.8449 119.4926 119.3455 121.1615 120.3762 119.8233 119.8005 122.4701 112.1334 125.3965 110.2977 104.7977 110.2833 111.1952 109.0401 111.1806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 19 19 19 12 12 11 11 11 7 7 8 8 6 6 8 8 6 6 6 7 7 7 9 9 11 11 6 6 11 11 6 6 9 9 4 4 14 14 5 5 17 1 1 1 2 2 2 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 7 7 7 7 9 9 9 8 8 8 11 11 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 4 15 16 3 5 20 21 22 5 13 5 13 10 14 10 14 1 15 16 1 15 16 4 13 4 13 10 17 10 17 2 3 2 3 9 18 9 18 7 18 7 58.5548 -65.8829 178.5882 0.0028 179.9855 -59.8663 -179.6294 60.6323 0.6506 -179.3347 -179.0308 0.9839 -0.4445 179.3868 179.2385 -0.9303 -142.2259 -17.1351 102.1338 38.0967 163.1874 -77.5437 -0.4315 179.5543 -179.9268 0.0589 -0.0035 -179.7777 179.4698 -0.3045 -179.8127 0.1694 0.7035 -179.3144 0.0172 -179.9132 -179.8108 0.2588 0.2081 -179.8616 179.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:12,10,7,9,6,8,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4s5;s4;s1s4;s5;s7s9;s2s3s5;s2;s6;s7;s8;s8;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474245 0.000000 5.906854 2.301857 0.000000 2.378427 4.705281 4.290300 0.000000 4.440423 2.334560 2.384286 2.415913 0.000000 3.216325 3.576257 2.916112 1.394835 1.394809 0.000000 3.215773 4.914264 5.048858 1.394817 2.789672 2.415913 0.000000 1.422315 6.031358 5.273245 1.491700 3.782057 2.500322 2.500222 0.000000 4.939991 2.731393 3.573352 2.789752 1.394887 2.415985 2.416015 4.281451 0.000000 4.440090 4.099975 4.761428 2.415908 2.415850 2.789605 1.394885 3.782024 1.394796 0.000000 5.548382 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-0.03110 0.00866 0.00457 -0.02491 0.01568 -0.04581 0.00341 0.01402 0.01501 0.04556 0.03280 0.04158 0.00039 0.01863 0.01286 -0.01358 -0.03406 -0.00162 0.00145 -0.02179 -0.04395 -0.02665 0.06654 -0.05818 -0.04169 0.05971 0.07518 -0.05197 0.02472 0.04195 0.02086 -0.00910 -0.00770 0.05811 -0.09811 -0.07141 -0.04916 -0.04233 0.00662 0.00898 -0.00599 0.14963 0.17628 0.04056 -0.04211 -0.14910 0.01867 0.15221 0.02203 -0.07637 -1.17792 -0.53279 0.27994 -0.10195 0.36142 0.01672 0.02404 0.27362 0.26651 -0.20334 -0.03119 0.01210 0.07734 0.06894 0.13338 0.00940 -0.00491 0.02726 -0.00057 -0.00373 -0.00174 0.00462 0.00085 0.00376 0.00013 0.00607 -0.00446 -0.00081 -0.00028 0.00001 -0.00077 0.00394 0.00004 0.00059 0.00007 0.00023 0.00002 0.00005 0.00009 -0.00125 -0.00036 0.00123 -0.00022 0.00196 -0.00061 0.00271 0.00230 0.01550 -0.00255 0.03642 -0.02815 0.01902 -0.01270 -0.05773 0.04126 0.01172 -0.01009 0.02668 -0.05712 0.02666 -0.07030 0.04593 0.01648 0.05411 0.09460 0.00995 -0.13547 -0.02182 0.00335 -0.00707 0.00166 0.07654 -0.01383 0.11911 0.16763 -0.30873 -0.68456 -0.92295 -0.01422 -0.21460 0.31049 -0.14446 -0.17810 0.30153 -0.71483 0.64977 0.68684 1.43325 0.33835 -0.40352 -0.39316 -0.07249 0.23563 -0.15229 0.06824 -0.22097 -0.15012 0.22248 0.14967 0.33611 0.21392 0.22990 0.06113 0.10510 0.04749 -0.06167 -0.12140 0.02148 0.02771 0.06725 -0.12118 -0.15524 0.07663 -0.13766 -0.12347 0.30465 0.28860 -0.08052 -0.02253 0.23358 0.01138 0.01494 0.00545 0.38059 0.11272 -0.58288 -0.10745 0.17982 -0.09587 0.10442 -0.04979 -1.37328 -0.79907 -0.11627 -0.02341 0.19222 0.08973 -0.01956 -0.12641 0.01962 1.49338 0.88287 -0.66008 0.25219 -1.19605 -0.26271 -0.14238 -0.20009 -0.30549 0.24530 -0.09507 -0.07500 0.37421 0.29403 0.27573 -0.00697 0.04003 -0.17512 0.00487 0.01677 0.01416 -0.02485 -0.00904 -0.01029 -0.00726 0.06022 -0.00872 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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|21 H 1S|2S|22 H 1S|2S 1.13229 0.85954 0.94565 0.88788 1.14378 1.30428 1.01642 0.39023 0.48858 0.24910 1.13230 0.85938 0.94689 0.87113 1.01185 1.22153 1.22316 0.15920 0.40971 0.41592 1.13250 0.85919 0.97355 0.85539 1.28966 1.04930 1.05048 0.43141 0.25034 0.34775 1.17435 0.81395 0.76105 0.34591 0.92358 0.92533 0.76884 -0.19023 -0.16957 0.23217 1.17426 0.81386 0.75951 0.39171 0.91246 0.93577 0.80469 -0.08314 -0.21473 0.21721 1.17434 0.81389 0.75122 0.56695 0.92559 0.95528 0.75500 0.08890 0.25065 0.23450 1.17438 0.81400 0.75775 0.53460 0.94986 0.92841 0.74609 0.18268 0.06680 0.22621 1.17428 0.81417 0.74121 0.66905 0.92462 0.94736 0.76995 0.16384 0.21010 0.06021 1.17436 0.81398 0.75535 0.55139 0.95378 0.92966 0.74432 0.12953 0.07886 0.21774 1.17438 0.81410 0.75674 0.50424 0.92432 0.94984 0.75328 -0.06000 0.15666 0.24275 1.17451 0.81380 0.80434 0.22179 0.89394 0.83201 0.76718 0.08037 0.12822 0.13966 1.17428 0.81435 0.75142 0.65510 0.72270 0.95731 0.98673 0.07129 0.18120 0.20021 0.51576 0.20880 0.51885 0.23070 0.52201 0.27782 0.51932 0.26269 0.51609 0.21674 0.51978 0.24195 0.49660 0.15875 0.51407 0.24440 0.51595 0.24747 0.51404 0.24529 -1.8213 1.8390 0.4289 2.6236 -67.2780 -67.4327 -72.6093 0.1802 -8.7706 -3.2693 1.8287 1.6740 -3.5027 0.1802 -8.7706 -3.2693 -104.5311 19.8223 2.5340 12.2576 28.6597 -13.7995 -2.9437 -4.1299 6.3884 11.3847 -2363.5944 -584.0328 -173.1342 108.0723 -156.6602 -0.6033 -8.0910 18.5184 -7.9595 -544.0819 -448.6870 -138.3531 6.0300 -9.9085 -8.1555 0 0 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:12,10,7,9,6,8,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4s5;s4;s1s4;s5;s7s9;s2s3s5;s2;s6;s7;s8;s8;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.266727 0.000000 6.491418 2.329498 0.000000 2.498791 4.858662 4.303442 0.000000 4.889511 2.399433 2.444333 2.459237 0.000000 3.723696 3.701585 2.892090 1.411825 1.418811 0.000000 2.940852 5.042147 5.122443 1.420198 2.824017 2.440463 0.000000 1.472276 6.230733 5.270469 1.523438 3.858661 2.551899 2.552930 0.000000 5.130116 2.774765 3.713797 2.846925 1.417931 2.456482 2.450474 4.370280 0.000000 4.315768 4.186254 4.886809 2.459298 2.444120 2.821898 1.412672 3.853901 1.411554 0.000000 6.170355 1.399742 1.256514 3.802489 1.491568 2.493451 4.314762 5.043052 2.546559 3.828109 0.000000 8.571288 1.480856 2.722436 6.191618 3.759703 4.924427 6.493391 7.475830 4.255386 5.666923 2.434483 0.000000 4.066872 4.033783 2.542072 2.189918 2.165328 1.096627 3.445429 2.781748 3.437778 3.918144 2.658965 5.016350 0.000000 2.637007 6.113649 6.194173 2.171912 3.919605 3.427778 1.095645 2.738891 3.446586 2.185568 5.410110 7.573796 4.347241 0.000000 2.141364 6.301521 4.962272 2.171065 4.063293 2.652491 3.450250 1.110110 4.869868 4.619176 4.995946 7.404997 2.435363 3.784940 0.000000 2.035246 6.747474 5.795518 2.177653 4.413882 3.166832 2.992841 1.104355 4.867572 4.286165 5.581620 7.984377 3.361301 3.018300 1.789780 0.000000 6.194398 2.411449 4.019626 3.940101 2.173752 3.442537 3.447571 5.463468 1.093275 2.187423 2.764464 3.810647 4.329723 4.360189 5.940116 5.940169 0.000000 4.971698 4.831478 5.850272 3.449404 3.437567 3.917286 2.175940 4.727636 2.174689 1.095402 4.717022 6.286223 5.013536 2.516908 5.581143 5.086191 2.521711 0.000000 0.991095 7.109337 6.386620 2.677879 4.818480 3.749962 3.063593 2.021809 5.045146 4.298079 6.053051 8.392319 4.103110 2.870634 2.443066 2.870774 6.067441 4.942644 0.000000 8.845258 2.131388 2.699852 6.437513 4.105551 5.124602 6.864347 7.628642 4.761107 6.147099 2.724171 1.103011 5.075518 7.948604 7.501836 8.020775 4.429301 6.827568 8.768470 0.000000 9.314546 2.057182 3.789366 6.915199 4.456177 5.741533 7.027038 8.281501 4.645259 6.028840 3.315165 1.098978 5.964042 8.073602 8.304649 8.779781 3.961386 6.482188 9.119087 1.816840 0.000000 8.685732 2.131262 2.710060 6.442704 4.108950 5.131565 6.861970 7.641287 4.755440 6.139633 2.729554 1.103084 5.086109 7.944027 7.446583 8.256461 4.417984 6.815605 8.410034 1.796464 1.816742 0.000000 2.2883074 0.4527470 0.3847254 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= 138 138 138 138 138 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 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 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= 4278 NPrTT= 22018 LenC2= 3963 LenP2D= 13772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.57D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.662235966497 -573.625863511451 0.036372455045 -573.800823572087 -0.174960060635 -573.792964277291 0.007859294795 -573.874316982465 -0.081352705174 -573.889601812880 -0.015284830415 -573.890007355078 -0.000405542197 -573.890137300310 -0.000129945233 -573.890142785274 -0.000005484964 -573.890232966202 -0.000090180928 -573.890232949483 0.000000016719 -573.890233143365 -0.000000193882 -573.890233164609 -0.000000021244 -573.890233173711 -0.000000009103 -573.890233174182 -0.000000000471 -573.890233174194 -0.000000000012 -573.890233174201 -0.000000000007 -573.890233174 17 5.720290347435e+02 -2.678333149554e+03 8.640967502403e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.16562877e-01 7.23525741e-01 1.68737559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.029839765 -0.002199185 0.023528122 0.004621543 0.021159485 0.011002232 -0.010137666 -0.025623987 -0.009377158 0.006156932 -0.003118570 -0.010910264 -0.000202164 0.004986216 0.004967496 0.001952249 -0.008749673 -0.002240076 0.004862687 0.010975397 0.000807038 -0.004199993 -0.002293055 -0.017862039 -0.002817305 0.017298023 0.001434687 0.001580017 0.009283897 0.000958664 0.003659233 -0.000406641 -0.002372722 -0.019863429 -0.004983198 0.001296704 -0.003095277 -0.005755412 -0.002648813 0.006768770 0.000526508 -0.000179467 -0.004087698 -0.006458106 -0.009616084 0.005692055 0.002752826 0.002373725 -0.006463535 -0.001198956 0.000995516 0.000205687 0.006183061 0.000021660 -0.010502705 -0.006002019 0.010574099 -0.003501930 -0.004583750 -0.005648225 0.001345123 0.005770278 0.003328524 -0.001812360 -0.007563137 -0.000433620 0.029839765 0.008976959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.905874649547 -573.905935252075 -0.000060602528 -573.905932814413 0.000002437661 -573.905936499030 -0.000003684617 -573.905921393803 0.000015105227 -573.905921183637 0.000000210166 -573.905921534948 -0.000000351311 -573.905921559399 -0.000000024452 -573.905921586020 -0.000000026621 -573.905921586484 -0.000000000463 -573.905921586505 -0.000000000022 -573.905921586501 0.000000000005 -573.905921587 12 5.711725587621e+02 -2.649093603888e+03 8.501406554849e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 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 V V V -18.810377 -18.766318 -18.761355 -10.031297 -9.954668 -9.953356 -9.933107 -9.927146 -9.920637 -9.920300 -9.919873 -9.919555 -1.009702 -0.932510 -0.931200 -0.794976 -0.717150 -0.699034 -0.660164 -0.623378 -0.579128 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22.477988 22.504498 22.532941 22.586233 22.599904 22.659202 22.701306 22.772027 41.466775 41.505008 41.551763 29.116056 29.119150 29.117145 15.956271 15.958925 15.958513 15.953725 15.955013 15.954478 15.953607 15.955295 15.955289 2.485622 2.537999 2.816070 1.525044 1.658528 1.626141 1.662652 1.636681 1.613860 1.481656 1.722527 1.406764 1.440998 1.451704 1.293191 1.572645 1.583846 1.424976 1.684300 1.329795 1.487025 1.255525 1.523176 1.222762 1.583393 2.023017 2.085393 2.264623 1.537140 1.279768 2.442811 1.973180 1.779605 1.446426 1.896419 2.012397 1.537790 1.313008 1.619303 1.319807 1.429872 1.563953 1.285514 1.382561 1.928069 1.502161 1.108136 1.166386 1.547473 1.761209 1.507946 1.537858 1.218766 1.194549 1.451926 1.441445 1.551664 1.941469 1.437030 1.989636 1.202243 1.352437 1.990378 1.747613 1.611817 1.611931 1.536935 1.602229 1.854631 1.998489 2.250734 1.968715 2.103068 2.422105 2.281266 1.583958 1.644534 1.859694 1.932282 2.585964 2.448954 2.267738 3.106193 2.145444 2.514864 2.795606 2.713269 2.407560 2.520647 2.494683 2.728428 2.563722 3.063108 3.056887 2.610495 3.018500 2.902315 2.948726 3.034208 2.807058 2.814975 2.568466 2.868966 2.620875 2.666631 2.839008 2.759363 2.718646 2.847503 2.758327 2.889489 2.741745 2.947504 4.722918 5.055080 5.416567 57.411260 57.410491 57.390828 57.408069 57.395126 57.402047 57.388767 57.397518 57.382199 105.852798 105.848997 105.840338 5.711725587621D+02 PT1339.600S 2017-08-31T23:27:55.000+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 O C C C C C C C C C H H H H H H H H H H -0.417743 -0.251065 -0.239567 0.414632 0.288405 -0.516332 -0.380784 -0.474788 -0.348969 -0.216306 0.144193 -0.514589 0.275437 0.250456 0.200170 0.217993 0.267168 0.238264 0.344648 0.241533 0.236578 0.240666 0.00000 -9.95336 -9.93311 -9.92715 -9.92064 -9.92030 -9.91987 -9.91956 -1.00970 -0.93251 -0.93120 -0.79498 -0.71715 -0.69903 -0.66016 -0.62338 -0.57913 -0.54977 -0.51269 -0.48200 -0.45025 -0.44181 -0.42631 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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|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|V|V|V -18.81038 -18.76632 -18.76135 -10.03130 -9.95467 -9.95336 -9.93311 -9.92715 -9.92064 -9.92030 -9.91987 -9.91956 -1.00970 -0.93251 -0.93120 -0.79498 -0.71715 -0.69903 -0.66016 -0.62338 -0.57913 -0.54977 -0.51269 -0.48200 -0.45025 -0.44181 -0.42631 -0.42346 -0.40233 -0.39738 -0.39386 -0.38030 -0.37674 -0.36634 -0.33192 -0.32488 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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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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|21 H 1S|2S|22 H 1S|2S 1.13238 0.85948 0.94915 0.90555 1.10976 1.33247 0.98749 0.40861 0.54534 0.21081 1.13240 0.85929 0.95053 0.89506 0.97305 1.18538 1.25688 0.16720 0.39515 0.47287 1.13253 0.85916 0.97510 0.85998 1.29996 1.05232 1.02282 0.44270 0.22950 0.38146 1.17441 0.81400 0.75783 0.39477 0.91172 0.90593 0.76618 -0.13647 -0.18838 0.22110 1.17434 0.81392 0.75506 0.44733 0.88906 0.92051 0.80210 -0.07058 -0.19672 0.21798 1.17438 0.81392 0.74977 0.60008 0.91480 0.94790 0.74777 0.11988 0.24076 0.22543 1.17442 0.81404 0.75531 0.55826 0.95003 0.90782 0.74356 0.18239 0.04174 0.22334 1.17438 0.81418 0.73999 0.66309 0.79345 0.92679 0.87807 0.10303 0.17350 0.17252 1.17441 0.81401 0.75472 0.57245 0.94722 0.91442 0.74209 0.10503 0.09699 0.22094 1.17441 0.81413 0.75549 0.51906 0.91283 0.93613 0.75845 -0.06161 0.15212 0.24141 1.17462 0.81384 0.80382 0.25143 0.87668 0.83709 0.73382 0.06284 0.09395 0.17570 1.17437 0.81432 0.75175 0.67111 0.69820 0.95049 0.97962 0.07854 0.17813 0.20457 0.50989 0.21497 0.51184 0.21713 0.51470 0.27993 0.51276 0.25007 0.51175 0.21449 0.51521 0.25211 0.48896 0.17185 0.50961 0.24707 0.51312 0.25452 0.50971 0.24765 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 O C C C C C C C C C H H H H H H H H H H -0.441025 -0.287812 -0.255532 0.378915 0.246993 -0.534685 -0.350913 -0.438993 -0.342287 -0.202408 0.176216 -0.501113 0.275138 0.271029 0.205376 0.237162 0.273754 0.232680 0.339190 0.243311 0.232356 0.242648 0.00000 -6.00286177e-01 5.79480765e-01 3.84216580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5258 1.4729 0.9766 2.3348 -68.2141 -69.5161 -68.4762 -3.0680 0.9798 -0.0852 0.5214 -0.7806 0.2592 -3.0680 0.9798 -0.0852 -139.9008 21.5754 -6.1462 19.2130 13.8798 11.7900 10.3134 -6.4790 2.6237 0.9141 -2829.5788 -576.1506 -112.7208 52.2226 43.1136 -22.9008 -28.7465 38.7127 -44.3685 -579.9843 -423.6052 -123.9372 -24.5534 5.4857 -9.5951 0 -573.9059216 4.053E-9 5.379E-6 0.3876507,-0.580393,0.1927423,-2.2809536,0.7284638,-0.0633558 C01 [X(C9H10O3)] -0.6002862 0.5794808 0.3842166 @ 0.000000489 0.000015318 0.000008405 0.000000109 -0.000008687 -0.000010880 0.000003036 -0.000010735 -0.000006101 -0.000002389 -0.000001322 0.000003426 0.000007526 -0.000000010 -0.000002327 0.000002865 0.000004051 -0.000001096 0.000002357 0.000016737 0.000002890 0.000001512 0.000003635 0.000000054 -0.000006631 -0.000002143 0.000001788 -0.000002168 -0.000005193 0.000001453 -0.000007368 0.000010508 0.000003863 0.000006887 -0.000001109 -0.000000631 0.000000679 -0.000000336 -0.000000283 0.000001124 -0.000003052 0.000008774 0.000001993 0.000001688 0.000000399 -0.000003971 0.000002101 -0.000003117 -0.000002841 -0.000001661 0.000001382 -0.000004843 0.000000788 0.000004101 0.000001924 -0.000005265 0.000008268 0.000000860 -0.000002552 -0.000007523 -0.000000825 -0.000005303 -0.000004349 -0.000000325 -0.000007460 -0.000008493 156.09449999999998 AuxInfo=1/0/N:12,10,7,9,6,8,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4s5;s4;s1s4;s5;s7s9;s2s3s5;s2;s6;s7;s8;s8;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000155058 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,10,7,9,6,8,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4s5;s4;s1s4;s5;s7s9;s2s3s5;s2;s6;s7;s8;s8;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9899.inp" -scrdir="/scratch/" chk=000155058-Freq.chk nprocshared=8 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 000155058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000080 0.000030 0.049621 0.013703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.224131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.8744760231 140 328 140 44 44 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 0 156.09449999999998 AuxInfo=1/0/N:12,10,7,9,6,8,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4s5;s4;s1s4;s5;s7s9;s2s3s5;s2;s6;s7;s8;s8;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.266726 0.000000 6.491418 2.329498 0.000000 2.498790 4.858662 4.303443 0.000000 4.889511 2.399433 2.444333 2.459237 0.000000 3.723696 3.701585 2.892090 1.411825 1.418811 0.000000 2.940851 5.042147 5.122443 1.420197 2.824017 2.440462 0.000000 1.472276 6.230734 5.270470 1.523439 3.858661 2.551899 2.552930 0.000000 5.130116 2.774764 3.713797 2.846926 1.417931 2.456481 2.450474 4.370281 0.000000 4.315767 4.186254 4.886809 2.459298 2.444120 2.821897 1.412672 3.853901 1.411554 0.000000 6.170355 1.399742 1.256513 3.802490 1.491568 2.493451 4.314762 5.043053 2.546559 3.828109 0.000000 8.571288 1.480856 2.722435 6.191618 3.759703 4.924427 6.493391 7.475829 4.255385 5.666922 2.434482 0.000000 4.066872 4.033783 2.542072 2.189918 2.165328 1.096628 3.445429 2.781748 3.437778 3.918144 2.658965 5.016350 0.000000 2.637007 6.113649 6.194174 2.171912 3.919605 3.427778 1.095646 2.738892 3.446586 2.185568 5.410111 7.573796 4.347241 0.000000 2.141365 6.301521 4.962272 2.171064 4.063293 2.652492 3.450250 1.110110 4.869868 4.619176 4.995947 7.404997 2.435363 3.784940 0.000000 2.035247 6.747473 5.795519 2.177652 4.413882 3.166832 2.992840 1.104355 4.867571 4.286165 5.581620 7.984376 3.361301 3.018300 1.789780 0.000000 6.194398 2.411449 4.019626 3.940102 2.173752 3.442537 3.447571 5.463468 1.093276 2.187423 2.764465 3.810647 4.329724 4.360190 5.940116 5.940169 0.000000 4.971697 4.831478 5.850272 3.449404 3.437568 3.917286 2.175941 4.727637 2.174690 1.095402 4.717023 6.286223 5.013536 2.516908 5.581143 5.086190 2.521712 0.000000 0.991095 7.109337 6.386621 2.677879 4.818481 3.749962 3.063593 2.021810 5.045146 4.298079 6.053052 8.392319 4.103111 2.870633 2.443066 2.870775 6.067442 4.942644 0.000000 8.845258 2.131389 2.699852 6.437513 4.105551 5.124602 6.864347 7.628643 4.761107 6.147100 2.724171 1.103011 5.075519 7.948605 7.501836 8.020775 4.429302 6.827568 8.768471 0.000000 9.314546 2.057182 3.789365 6.915199 4.456177 5.741533 7.027038 8.281501 4.645259 6.028840 3.315165 1.098978 5.964042 8.073602 8.304649 8.779781 3.961386 6.482189 9.119087 1.816840 0.000000 8.685732 2.131263 2.710060 6.442704 4.108950 5.131565 6.861970 7.641288 4.755440 6.139633 2.729554 1.103084 5.086109 7.944027 7.446583 8.256461 4.417984 6.815605 8.410034 1.796465 1.816742 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:12,10,7,9,6,8,4,5,11,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,11.1/rA:22OOO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;s4s5;s4;s1s4;s5;s7s9;s2s3s5;s2;s6;s7;s8;s8;s9;s10;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.2883078 0.4527470 0.3847254 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= 4278 NPrTT= 22018 LenC2= 3963 LenP2D= 13772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.57D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.690012148442 -573.628065505876 0.061946642566 -573.814149832383 -0.186084326507 -573.821265686747 -0.007115854364 -573.899626591271 -0.078360904524 -573.905261955484 -0.005635364213 -573.905696483536 -0.000434528052 -573.905805687313 -0.000109203777 -573.905812410187 -0.000006722874 -573.905916986318 -0.000104576131 -573.905917025341 -0.000000039024 -573.905917167572 -0.000000142231 -573.905917189062 -0.000000021490 -573.905917218886 -0.000000029823 -573.905917219655 -0.000000000769 -573.905917219713 -0.000000000058 -573.905917219729 -0.000000000016 -573.905917220 17 5.711726304187e+02 -2.649093739028e+03 8.501407153664e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 2818572288 MDV= 2769779318 LenX= 2769779318 LenY= 2769759277 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= 9870 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= 2818571924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 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= 6.12D-15 1.45D-09 XBig12= 2.84D+02 8.29D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 1.17D+02 3.05D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 4.41D-01 7.37D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 1.67D-04 1.28D-03. 47 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 1.81D-08 1.67D-05. 5 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 1.58D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 4.46D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 318 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.151 2.668 110.920 -2.517 2.518 56.808 260.546 9.335 243.372 -6.256 7.038 85.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT518.100S 2017-08-31T23:29:04.000+02:00 -18.81038 -18.76632 -18.76136 -10.03130 -9.95467 -9.95335 -9.93310 -9.92714 -9.92063 -9.92029 -9.91987 -9.91955 -1.00970 -0.93251 -0.93120 -0.79497 -0.71715 -0.69903 -0.66016 -0.62338 -0.57913 -0.54977 -0.51269 -0.48200 -0.45024 -0.44181 -0.42631 -0.42346 -0.40233 -0.39738 -0.39387 -0.38030 -0.37674 -0.36634 -0.33192 -0.32487 -0.32114 -0.30441 -0.28260 -0.26052 -0.24311 -0.24033 -0.23165 -0.22301 -0.09043 -0.05226 -0.00489 0.03949 0.04511 0.08994 0.09146 0.09949 0.10418 0.12673 0.13540 0.14618 0.15896 0.16517 0.17021 0.17122 0.17697 0.19394 0.21342 0.21639 0.22228 0.23896 0.24744 0.25983 0.26618 0.27705 0.28714 0.29243 0.30048 0.30808 0.31729 0.34315 0.34766 0.35712 0.37197 0.38194 0.38447 0.38807 0.39812 0.40362 0.42870 0.44857 0.46589 0.47263 0.48732 0.49517 0.51214 0.55396 0.59674 0.61437 0.62340 0.65800 0.66575 0.68669 0.70369 0.72893 0.73289 0.75676 0.81962 0.82523 0.83804 0.85041 0.85602 0.90297 0.91799 0.94192 0.97141 0.98334 1.03596 1.04076 1.04184 1.06097 1.08025 1.09407 1.13521 1.15999 1.21146 1.23732 1.28984 1.32421 1.45809 1.59934 1.65761 1.73534 22.26357 22.47799 22.50450 22.53294 22.58624 22.59991 22.65921 22.70131 22.77203 41.46677 41.50500 41.55176 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 O C C C C C C C C C H H H H H H H H H H -0.441065 -0.287778 -0.255463 0.378883 0.247076 -0.534620 -0.350903 -0.438835 -0.342438 -0.202482 0.176060 -0.501086 0.275118 0.271020 0.205369 0.237121 0.273804 0.232710 0.339194 0.243312 0.232343 0.242660 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 -0.101872 -0.287778 -0.255463 0.378883 0.247076 -0.259503 -0.079882 0.003656 -0.068633 0.030228 0.176060 0.217228 0.00000 -6.09420344e-01 6.24765630e-01 2.86368769e-01 1.55150897e+02 2.66803861e+00 1.10919854e+02 -2.51650836e+00 2.51816217e+00 5.68077409e+01 -9.0405 -4.4035 0.0003 0.0006 0.0008 8.4649 39.1510 53.4768 91.4470 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.1477 53.4744 91.4444 115.9628 123.1577 166.9263 205.3052 240.3329 282.9353 319.4893 356.5434 403.9374 426.7695 482.6896 499.3716 597.9183 657.9905 691.1699 724.2311 749.7730 818.5380 833.0803 917.5674 940.0301 954.0750 968.1179 988.1901 994.1139 1001.6064 1086.1086 1089.6923 1114.4983 1148.6701 1159.3276 1173.9367 1183.1000 1268.0705 1288.6364 1315.2473 1362.2838 1394.5475 1422.7631 1436.9428 1451.8741 1463.8135 1464.0165 1475.1612 1588.0385 1614.3167 1625.9909 2966.6522 3003.9646 3053.3486 3105.1633 3135.6902 3137.4509 3148.3078 3156.0312 3179.9052 3556.0208 4.1115 3.9425 1.2341 2.9025 4.2268 3.3524 4.4075 3.2679 5.6231 3.8860 1.4317 3.8305 3.0406 3.8363 5.4247 5.5335 6.4592 3.6065 2.5938 5.8881 1.7446 3.9560 1.4269 5.7456 1.4418 1.9655 5.7202 2.9443 1.4137 2.8690 1.6473 1.2643 1.4950 1.1244 1.3479 1.6008 4.1922 1.3526 1.2558 1.2737 6.3620 1.2413 2.7562 1.0498 1.0666 1.2492 1.8383 6.5584 6.4627 9.2083 1.0666 1.0296 1.0962 1.1044 1.0872 1.0917 1.1047 1.0946 1.0963 1.0662 0.0037 0.0066 0.0061 0.0230 0.0378 0.0550 0.1095 0.1112 0.2652 0.2337 0.1072 0.3682 0.3263 0.5266 0.7970 1.1656 1.6477 1.0151 0.8016 1.9502 0.6887 1.6176 0.7078 2.9913 0.7732 1.0854 3.2911 1.7144 0.8356 1.9940 1.1525 0.9252 1.1622 0.8904 1.0944 1.3201 3.9717 1.3234 1.2800 1.3927 7.2897 1.4805 3.3531 1.3038 1.3466 1.5775 2.3569 9.7447 9.9229 14.3438 5.5305 5.4740 6.0212 6.2742 6.2982 6.3317 6.4513 6.4236 6.5314 7.9433 1.6036 4.4616 1.9360 1.7212 1.4719 0.1586 3.6973 22.1140 4.7112 4.7474 132.8283 43.2839 4.9471 23.4978 3.1226 14.5944 3.8518 3.0549 56.8021 9.4843 32.6124 14.3578 28.6300 49.4598 5.2583 25.4668 3.4187 8.1796 2.4242 112.0118 9.1910 0.0625 69.8262 12.8345 121.4042 103.8432 144.5618 4.4929 6.0888 39.5328 4.1319 25.5624 27.3600 14.3315 14.4953 2.3019 5.9178 32.0478 41.4812 130.5099 49.3069 39.3788 16.4846 26.8810 5.4527 2.0101 16.3089 10.7430 5.5748 7.6897 8 8 8 6 6 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