Gaussian 09 GINC-KIMIK2157 CBGUSER 000123474 EM64L-G09RevD.01 27-Aug-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 140.09839999999997 0 1 AuxInfo=1/0/N:10,6,7,8,9,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s4;s1s3;s8;s9;s6;s7;s10;s10;s10;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30662.inp" -scrdir="/scratch/" chk=000123474.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 000123474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 3 5 19 11 20 6 7 10 8 9 8 14 9 15 12 13 16 17 18 21 1.2247 1.3589 1.4106 1.0119 1.3734 1.014 1.3948 1.3949 1.4913 1.3948 1.3948 1.3949 1.0868 1.3949 1.0869 1.0864 1.087 1.0954 1.0953 1.0946 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 11 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 4 4 4 16 16 17 1 1 3 2 2 2 3 3 3 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 5 19 19 11 20 20 7 10 10 8 9 9 8 14 14 9 15 15 6 12 12 7 13 13 16 17 18 17 18 18 3 21 21 119.1361 118.3391 120.4761 118.16 117.141 124.6396 120.0021 119.9905 120.0074 120.0103 119.9887 120.001 119.9955 120.6607 119.3435 119.9989 120.6935 119.3075 120.0028 122.3012 117.6945 119.9996 120.6749 119.3255 111.1603 111.1429 110.0708 106.9859 108.6818 108.6975 127.9644 121.5455 110.4885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 19 19 3 3 19 19 2 2 20 20 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 14 14 4 4 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 11 20 11 20 8 9 8 9 1 21 1 21 8 14 8 14 9 15 9 15 16 17 18 16 17 18 6 12 6 12 7 13 7 13 5 12 5 12 5 13 5 13 106.1024 -76.5703 -57.7078 119.6195 14.1517 -165.816 177.6082 -2.3596 -0.0074 179.5272 -177.1164 2.4183 0.0081 179.7978 -179.9844 -0.1946 0.0013 -179.8875 179.9937 0.105 -149.7765 -30.7272 89.7523 30.2311 149.2803 -90.2402 -179.9595 0.4918 0.0083 -179.5405 179.9689 -0.0466 0.0011 179.9857 -0.0129 179.5563 -179.8054 -0.2362 -0.0059 -179.9906 179.8844 -0.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3518 LenP2D= 12517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.21D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00213 0.00476 0.00704 0.00878 0.01555 0.01873 0.02038 0.02050 0.02128 0.02150 0.02159 0.02187 0.02218 0.02296 0.06987 0.07224 0.08273 0.14189 0.14313 0.15064 0.15839 0.15961 0.15999 0.16016 0.16080 0.16319 0.16548 0.21216 0.21995 0.22123 0.22493 0.22864 0.23320 0.24749 0.25781 0.33294 0.33763 0.34226 0.34290 0.34633 0.35116 0.35177 0.35257 0.35420 0.39348 0.41613 0.42353 0.44203 0.45226 0.45649 0.46149 0.46804 0.48517 0.49447 0.52875 0.89360 RFO step: Lambda=-1.24874710D-08. 1 2 3 0.00150048 0.00000303 0.00000000 0.00000292 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.37674 2.65378 2.69678 1.93660 2.62854 1.93452 2.67533 2.68562 2.87158 2.67512 2.68510 2.67067 2.07297 2.65925 2.07350 2.06848 2.07346 2.09122 2.08588 2.09139 2.10641 2.08740 1.96688 2.02882 2.13822 2.03393 2.09892 2.04952 2.12226 2.11139 2.13576 2.06637 2.07973 2.12681 2.08190 2.07445 2.12219 2.08351 2.07749 2.09154 2.09546 2.09599 2.09656 2.09189 2.09473 1.94569 1.94346 1.94698 1.87757 1.86838 1.87800 2.17592 2.16902 1.93784 1.70567 -1.60237 -0.77394 2.20120 0.24979 -2.94739 2.70692 -0.49026 -0.03394 3.07804 -3.00306 0.10891 0.00045 -3.13385 3.13769 0.00338 -0.00446 3.13680 3.14146 -0.00046 -2.09197 0.00504 2.10348 1.04511 -3.14106 -1.04262 3.08798 -0.07479 0.00238 3.12279 -3.09414 0.04827 -0.00631 3.13611 0.00052 -3.11988 3.13486 0.01446 0.00748 -3.13494 -3.13379 0.00698 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 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 -0.00001 0.00001 -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 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00001 0.00006 -0.00005 -0.00007 0.00001 0.00007 -0.00001 0.00000 0.00000 -0.00005 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00012 0.00012 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00005 0.00007 -0.00001 0.00002 0.00005 -0.00007 0.00000 0.00000 0.00000 0.00007 -0.00003 0.00002 -0.00008 -0.00013 -0.00007 -0.00008 -0.00002 -0.00005 -0.00004 0.00005 0.00005 -0.00002 0.00005 0.00008 0.00014 0.00001 -0.00003 -0.00009 -0.00012 -0.00508 -0.00505 -0.00510 -0.00498 -0.00495 -0.00500 0.00010 0.00004 0.00004 -0.00003 -0.00011 -0.00002 -0.00005 0.00004 -0.00001 0.00006 -0.00007 0.00000 0.00003 -0.00006 0.00006 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00005 0.00016 0.00021 0.00015 0.00009 0.00003 0.00003 0.00002 -0.00008 -0.00009 0.00008 -0.00003 0.00004 -0.00008 -0.00007 0.00003 -0.00002 0.00008 0.00051 0.00052 0.00052 0.00046 0.00048 0.00047 -0.00015 -0.00004 -0.00008 0.00002 0.00016 0.00003 0.00009 -0.00003 -0.00001 -0.00011 0.00010 0.00000 -0.00002 0.00011 -0.00012 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00009 -0.00009 -0.00002 0.00008 -0.00008 -0.00010 0.00001 0.00009 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00014 0.00015 -0.00004 0.00005 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00004 0.00002 -0.00005 0.00003 0.00000 0.00004 -0.00004 -0.00003 0.00007 -0.00003 0.00002 0.00003 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00007 0.00008 0.00008 0.00008 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00007 0.00001 0.00011 0.00006 -0.00006 0.00000 -0.00011 -0.00004 -0.00457 -0.00453 -0.00458 -0.00453 -0.00448 -0.00453 -0.00004 -0.00001 -0.00004 0.00000 0.00005 0.00001 0.00004 0.00001 -0.00002 -0.00005 0.00003 0.00000 0.00001 0.00004 -0.00006 -0.00002 2.37675 2.65377 2.69678 1.93661 2.62853 1.93452 2.67543 2.68553 2.87155 2.67520 2.68502 2.67058 2.07298 2.65934 2.07349 2.06848 2.07346 2.09119 2.08592 2.09139 2.10641 2.08741 1.96686 2.02880 2.13822 2.03392 2.09893 2.04951 2.12212 2.11154 2.13573 2.06642 2.07972 2.12681 2.08187 2.07449 2.12220 2.08355 2.07744 2.09156 2.09541 2.09602 2.09656 2.09194 2.09469 1.94566 1.94353 1.94694 1.87758 1.86842 1.87794 2.17592 2.16901 1.93785 1.70568 -1.60236 -0.77387 2.20128 0.24987 -2.94731 2.70693 -0.49025 -0.03395 3.07802 -3.00309 0.10888 0.00052 -3.13384 3.13780 0.00344 -0.00453 3.13680 3.14135 -0.00050 -2.09655 0.00051 2.09891 1.04058 3.13764 -1.04715 3.08794 -0.07480 0.00234 3.12279 -3.09409 0.04829 -0.00626 3.13612 0.00051 -3.11993 3.13489 0.01446 0.00748 -3.13490 -3.13385 0.00696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.007515 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.113539e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 3 5 19 11 20 6 7 10 8 9 8 14 9 15 12 13 16 17 18 21 1.2577 1.4043 1.4271 1.0248 1.391 1.0237 1.4157 1.4212 1.5196 1.4156 1.4209 1.4133 1.097 1.4072 1.0973 1.0946 1.0972 1.1066 1.1038 1.1067 1.1147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 11 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 4 4 4 16 16 17 1 1 3 2 2 2 3 3 3 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 5 19 19 11 20 20 7 10 10 8 9 9 8 14 14 9 15 15 6 12 12 7 13 13 16 17 18 17 18 18 3 21 21 119.5994 112.6939 116.2431 122.511 116.5355 120.2593 117.4288 121.5968 120.9739 122.3703 118.3944 119.16 121.8573 119.2839 118.8575 121.5923 119.3765 119.0312 119.8365 120.061 120.0913 120.1239 119.8567 120.0194 111.4796 111.3518 111.5535 107.5766 107.0505 107.6015 124.6708 124.2757 111.0302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 19 19 3 3 19 19 2 2 20 20 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 14 14 4 4 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 11 20 11 20 8 9 8 9 1 21 1 21 8 14 8 14 9 15 9 15 16 17 18 16 17 18 6 12 6 12 7 13 7 13 5 12 5 12 5 13 5 97.7278 -91.8092 -44.3436 126.1194 14.3119 -168.8728 155.0949 -28.0898 -1.9443 176.3587 -172.0628 6.2403 0.0259 -179.5566 179.7762 0.1937 -0.2558 179.7256 179.9922 -0.0264 -119.8611 0.2888 120.5208 59.8804 180.0303 -59.7377 176.9283 -4.2854 0.1364 178.9228 -177.2812 2.7659 -0.3613 179.6858 0.03 -178.7559 179.6143 0.8283 0.4284 -179.6189 -179.5531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:10,6,7,8,9,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s4;s1s3;s8;s9;s6;s7;s10;s10;s10;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777906 0.000000 2.335744 1.358938 0.000000 6.023031 4.200290 5.004748 0.000000 3.657227 1.410600 2.388125 2.789690 0.000000 5.433403 3.705465 4.175226 1.394773 2.416021 0.000000 5.619747 3.705195 4.794882 1.394904 2.415915 2.415957 0.000000 4.250973 2.429692 2.785609 2.415904 1.394805 1.394935 2.789642 0.000000 4.486673 2.429414 3.649440 2.416004 1.394790 2.789749 1.394873 2.415873 0.000000 7.409773 5.691596 6.463172 1.491306 4.280996 2.499764 2.500089 3.781610 3.781815 0.000000 1.224717 2.344058 1.373416 5.814402 3.327000 5.008855 5.581873 3.703913 4.448331 7.235135 0.000000 4.165248 2.697982 2.501493 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13250 0.85923 0.97724 0.83301 1.18505 1.13557 1.07288 0.41038 0.31944 0.28450 1.15896 0.83135 0.80768 0.73255 0.92726 0.92677 1.28686 0.13388 0.11718 0.48340 1.15913 0.83126 0.83417 0.64768 1.05379 1.01142 1.05586 0.26406 0.21557 0.22261 1.17433 0.81406 0.75702 0.33986 0.90233 0.92105 0.79137 -0.10512 -0.25563 0.18333 1.17438 0.81404 0.77150 0.27527 0.82787 0.95894 0.80402 -0.07911 -0.21476 0.16588 1.17436 0.81402 0.75242 0.53456 0.91545 0.93934 0.77594 0.09120 0.17320 0.23796 1.17436 0.81405 0.75324 0.52816 0.91841 0.93511 0.77747 0.12348 0.12407 0.24190 1.17427 0.81411 0.74735 0.50062 0.92757 0.91661 0.81521 0.12259 0.08973 0.26930 1.17428 0.81412 0.74669 0.51770 0.92075 0.92485 0.81104 0.12281 0.13479 0.25070 1.17415 0.81430 0.72567 0.71313 0.89220 0.93615 0.92558 0.15502 0.24966 0.22743 1.17450 0.81435 0.79990 0.31831 0.84373 0.88842 0.80814 0.15467 0.15078 0.09795 0.52016 0.25481 0.51937 0.25427 0.52103 0.24377 0.52063 0.24283 0.51445 0.26332 0.51458 0.26316 0.51307 0.25435 0.49523 0.19331 0.49589 0.18301 0.51793 0.32510 -0.6395 1.2908 -3.1534 3.4669 -63.9828 -55.7286 -70.2969 5.4572 -12.3458 -0.0533 -0.6467 7.6075 -6.9608 5.4572 -12.3458 -0.0533 -14.6482 -7.0767 -5.9141 10.5227 18.6735 -30.7872 -1.5555 3.8385 -4.1518 2.6545 -2362.2826 -336.7682 -214.0408 80.7339 -98.8222 -3.5267 1.3294 -3.6629 -3.8192 -404.2402 -462.0470 -98.2524 6.4824 -10.1243 10.6986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,6,7,8,9,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s4;s1s3;s8;s9;s6;s7;s10;s10;s10;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.865366 0.000000 2.346702 1.404318 0.000000 6.046646 4.290398 5.161563 0.000000 3.644929 1.427075 2.447121 2.864905 0.000000 5.370303 3.770565 4.305004 1.415726 2.447854 0.000000 5.667613 3.739303 4.893560 1.421168 2.450752 2.424381 0.000000 4.171388 2.490716 2.894425 2.472576 1.415611 1.413259 2.816968 0.000000 4.557105 2.446222 3.724026 2.468875 1.420894 2.811118 1.407216 2.446025 0.000000 7.453607 5.809742 6.653712 1.519573 4.384463 2.562748 2.559619 3.869375 3.860539 0.000000 1.257718 2.450837 1.390964 5.950267 3.386480 5.076399 5.705313 3.739864 4.568934 7.400664 0.000000 3.990497 2.741289 2.579455 3.458358 2.180471 2.178677 3.911383 1.094590 3.441414 4.740597 3.324865 0.000000 4.688548 2.663664 4.048792 3.458562 2.185206 3.908320 2.174650 3.441722 1.097226 4.733614 4.830059 4.351361 0.000000 6.012612 4.653380 4.954104 2.174142 3.434683 1.096970 3.422936 2.167280 3.908025 2.769108 5.642696 2.491574 5.005243 0.000000 6.484071 4.608676 5.851064 2.180269 3.438938 3.422933 1.097251 3.914153 2.163989 2.763303 6.632091 5.008557 2.488659 4.336295 0.000000 7.665670 6.301157 7.183418 2.182940 4.896193 3.295675 2.888115 4.517677 4.221172 1.106627 7.787317 5.411917 4.978103 3.536391 2.828284 0.000000 7.815751 6.307467 6.965618 2.179189 4.898134 2.669148 3.476298 4.080624 4.647473 1.103799 7.675208 4.757997 5.612545 2.413555 3.833170 1.783460 0.000000 8.216273 6.287938 7.232106 2.183932 4.900643 3.300303 2.888367 4.523338 4.221722 1.106715 8.108862 5.425244 4.976076 3.544836 2.827885 1.779790 1.783816 0.000000 2.733081 1.024807 2.032932 4.824912 2.092876 4.524127 4.020557 3.350781 2.629216 6.320743 2.678100 3.693556 2.439138 5.475204 4.721285 6.685379 6.932874 6.775687 0.000000 3.246533 2.074750 1.023705 5.571041 3.006224 4.605512 5.419898 3.221456 4.317248 7.028208 2.101865 2.711876 4.688318 5.138136 6.403745 7.678706 7.257238 7.533838 2.801393 0.000000 2.098428 3.380080 2.071244 6.775137 4.302661 5.754462 6.666091 4.427659 5.575149 8.192099 1.114665 3.773574 5.888007 6.167797 7.636184 8.631898 8.355605 8.915582 3.696501 2.314469 0.000000 2.9224123 0.5256892 0.4989479 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= 128 128 129 129 129 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3510 LenP2D= 12420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.33D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.644261405520 -494.517276713879 0.126984691640 -494.823102451309 -0.305825737430 -494.876322355370 -0.053219904061 -494.895684786835 -0.019362431465 -494.898684325411 -0.002999538576 -494.898865126084 -0.000180800673 -494.898897060424 -0.000031934340 -494.898898153637 -0.000001093213 -494.898847859095 0.000050294542 -494.898847961548 -0.000000102453 -494.898848056143 -0.000000094595 -494.898848142382 -0.000000086239 -494.898848153480 -0.000000011098 -494.898848153780 -0.000000000300 -494.898848153829 -0.000000000048 -494.898848153837 -0.000000000009 -494.898848154 17 4.932136159499e+02 -2.297636787876e+03 7.376645873632e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37452482. IVT= 71632 IEndB= 71632 NGot= 2818572288 MDV= 2782243787 LenX= 2782243787 LenY= 2782226446 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51583654e-01 5.07859072e-01 -1.24064617e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002227677 -0.036003996 0.031186851 -0.028147225 -0.013921004 -0.011608975 0.008523492 -0.004626074 0.002739089 -0.015575864 0.004289574 0.006612012 0.020838789 -0.004564196 -0.001290560 0.004975125 0.001776829 -0.001675666 0.005800192 -0.007294190 -0.002374237 -0.001958428 0.018438984 -0.002278269 -0.004276250 -0.015172954 -0.001072892 -0.007413092 0.001308255 0.004734156 0.015349879 0.044727902 -0.020526677 0.006409073 0.001947575 -0.000016944 0.004124195 -0.005863199 0.000011098 -0.003230962 0.005332779 0.001059092 -0.004535294 -0.003861070 0.001870087 -0.004334949 -0.004507490 0.001807262 -0.002678055 0.005892133 0.001111739 -0.008123632 0.000969249 -0.004391389 0.003568314 -0.005552860 0.001892588 0.006994464 0.007931305 -0.004335859 0.005917904 0.008752447 -0.003452507 0.044727902 0.011522584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -494.910928820663 -494.911068107165 -0.000139286502 -494.911007443999 0.000060663166 -494.911005200553 0.000002243446 -494.911007772711 -0.000002572158 -494.911007795901 -0.000000023190 -494.911007814984 -0.000000019083 -494.911007815985 -0.000000001001 -494.911007816016 -0.000000000030 -494.911007816016 0.000000000000 -494.911007816022 -0.000000000006 -494.911007816 11 4.924758097011e+02 -2.278017772015e+03 7.283269893592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37452482. IVT= 71632 IEndB= 71632 NGot= 2818572288 MDV= 2782243787 LenX= 2782243787 LenY= 2782226446 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= 8515 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 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 -18.752159 -14.072008 -14.051836 -10.009451 -9.947892 -9.905763 -9.902967 -9.901053 -9.900746 -9.900432 -9.887743 -0.972332 -0.920876 -0.795782 -0.755821 -0.686451 -0.672687 -0.617729 -0.586644 -0.548622 -0.537879 -0.506437 -0.483147 -0.461768 -0.414696 -0.403049 -0.387447 -0.372169 -0.368340 -0.363800 -0.358921 -0.334888 -0.330604 -0.310767 -0.295361 -0.271734 -0.238529 -0.222387 -0.219855 -0.177360 -0.042611 -0.034821 -0.018570 0.040982 0.065835 0.090645 0.097545 0.102107 0.111469 0.129872 0.137442 0.153785 0.156503 0.165565 0.172406 0.186111 0.191546 0.204172 0.224071 0.236654 0.251890 0.264933 0.267712 0.281683 0.300059 0.306527 0.323250 0.330115 0.341615 0.358323 0.360506 0.364652 0.370751 0.389210 0.393613 0.408187 0.411051 0.423106 0.432957 0.445375 0.457206 0.465846 0.489681 0.502587 0.523359 0.550157 0.576058 0.592498 0.630034 0.635226 0.650346 0.657893 0.691775 0.710404 0.751615 0.776422 0.785023 0.793223 0.814461 0.843270 0.898979 0.915947 0.946747 0.963958 0.986308 1.006570 1.041333 1.043212 1.068630 1.079016 1.113812 1.161471 1.192478 1.273665 1.279620 1.334968 1.450643 1.477706 1.613278 22.290013 22.370042 22.542441 22.578903 22.617063 22.661911 22.703336 22.783890 31.383557 31.499784 41.500405 29.118247 22.047357 22.047912 15.958512 15.956826 15.956698 15.954915 15.955235 15.955393 15.955201 15.956327 2.294497 2.369086 1.799789 1.684689 1.596166 1.596468 1.573971 1.646333 1.496463 1.537488 1.392731 1.326891 1.506985 1.369624 1.358472 1.318185 1.199040 1.072838 1.870690 1.811294 1.176077 1.208085 1.489753 1.353635 1.506054 1.840735 1.173622 2.247489 1.558130 2.083299 1.379169 1.572699 1.673116 1.458554 1.390063 1.607323 1.543482 1.269749 1.630702 1.194425 1.397399 1.200915 1.245735 1.343663 0.902671 1.054218 1.241950 1.233105 1.804298 1.410108 1.157447 1.334091 1.620113 1.725979 1.443586 1.387948 2.002106 1.407060 1.780040 1.680380 2.226156 1.623551 1.761161 1.820912 1.439447 2.369862 1.774509 1.620212 2.340383 2.075087 1.928337 2.679926 1.598457 2.689255 2.386205 2.233791 2.141075 3.142548 3.022862 2.121087 1.957903 2.140684 2.719786 2.474829 2.344464 2.494823 2.686033 2.633062 2.731954 3.123027 2.887782 2.862675 2.922037 3.018194 2.905936 2.793289 2.891615 2.546614 2.697853 2.751606 2.719691 2.758473 2.553829 3.319572 2.705229 3.128943 3.770186 4.923239 57.410510 57.397798 57.412063 57.407911 57.400593 57.383702 57.396319 57.381902 80.082115 80.061637 105.849601 4.924758097011D+02 PT2062.800S 2017-08-27T09:17:18.000+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 O N N C C C C C C C C H H H H H H H H H H -0.209802 -0.405887 -0.295554 0.477389 0.501969 -0.408453 -0.390260 -0.377351 -0.417723 -0.813298 -0.050750 0.225030 0.226365 0.235196 0.236540 0.222222 0.222258 0.232580 0.311459 0.321099 0.156969 0.00000 -9.90576 -9.90297 -9.90105 -9.90075 -9.90043 -9.88774 -0.97233 -0.92088 -0.79578 -0.75582 -0.68645 -0.67269 -0.61773 -0.58664 -0.54862 -0.53788 -0.50644 -0.48315 -0.46177 -0.41470 -0.40305 -0.38745 -0.37217 -0.36834 -0.36380 -0.35892 -0.33489 -0.33060 -0.31077 -0.29536 -0.27173 -0.23853 -0.22239 -0.21985 -0.17736 -0.04261 -0.03482 -0.01857 0.04098 0.06583 0.09064 0.09755 0.10211 0.11147 0.12987 0.13744 0.15378 0.15650 0.16557 0.17241 0.18611 0.19155 0.20417 0.22407 0.23665 0.25189 0.26493 0.26771 0.28168 0.30006 0.30653 0.32325 0.33011 0.34162 0.35832 0.36051 0.36465 0.37075 0.38921 0.39361 0.40819 0.41105 0.42311 0.43296 0.44538 0.45721 0.46585 0.48968 0.50259 0.52336 0.55016 0.57606 0.59250 0.63003 0.63523 0.65035 0.65789 0.69177 0.71040 0.75161 0.77642 0.78502 0.79322 0.81446 0.84327 0.89898 0.91595 0.94675 0.96396 0.98631 1.00657 1.04133 1.04321 1.06863 1.07902 1.11381 1.16147 1.19248 1.27366 1.27962 1.33497 1.45064 1.47771 1.61328 22.29001 22.37004 22.54244 22.57890 22.61706 22.66191 22.70334 22.78389 31.38356 31.49978 41.50040 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 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-0.13730 -0.20349 0.36330 -0.55462 -0.50371 0.13543 0.49332 -0.19345 1.00328 -1.06064 0.28517 0.00315 -0.88508 0.78088 0.81983 -0.09794 -0.29284 -1.51749 1.81321 0.42017 -1.83823 0.34087 0.52995 -0.02646 -0.09655 -0.22129 -0.13390 0.32886 0.00246 -1.32711 -0.05857 -0.12794 -0.01510 0.00132 -0.00391 0.00218 -0.00118 -0.00863 0.00259 0.01847 -0.09878 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13256 0.85918 0.97855 0.85230 1.19408 1.10277 1.07063 0.42313 0.33929 0.28492 1.15918 0.83113 0.82224 0.77202 0.90038 0.91038 1.26488 0.11291 0.12987 0.47638 1.15921 0.83123 0.83474 0.66633 1.03041 1.03241 1.02279 0.26967 0.27220 0.19675 1.17440 0.81411 0.75527 0.38029 0.88982 0.90753 0.78209 -0.10478 -0.23875 0.19485 1.17443 0.81408 0.77035 0.32717 0.81786 0.94951 0.79477 -0.07956 -0.18861 0.17000 1.17441 0.81405 0.75323 0.54632 0.90521 0.93072 0.76853 0.09522 0.17014 0.24893 1.17440 0.81408 0.75235 0.54513 0.91192 0.92632 0.77009 0.10439 0.09864 0.24010 1.17433 0.81415 0.74766 0.51557 0.91871 0.90753 0.80602 0.10894 0.08356 0.26522 1.17433 0.81414 0.74614 0.54182 0.90847 0.91548 0.80789 0.11596 0.13350 0.25762 1.17420 0.81433 0.72332 0.72940 0.87765 0.93009 0.92069 0.15572 0.25736 0.22595 1.17458 0.81438 0.80137 0.33752 0.83814 0.85559 0.80771 0.16031 0.15678 0.08509 0.51467 0.25386 0.51476 0.26409 0.51682 0.25733 0.51622 0.25693 0.50828 0.26256 0.51151 0.26632 0.50842 0.26470 0.49313 0.20032 0.49222 0.18666 0.50949 0.32291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.237405 -0.379364 -0.315742 0.445176 0.449992 -0.406775 -0.337416 -0.341695 -0.415352 -0.808718 -0.031482 0.231466 0.221152 0.225852 0.226844 0.229156 0.222167 0.226881 0.306546 0.321116 0.167601 0.00000 -1.21520459e-01 4.50836660e-01 -1.13775084e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3089 1.1459 -2.8919 3.1259 -60.0701 -56.2215 -71.6800 5.7869 -12.9342 -0.4113 2.5871 6.4357 -9.0228 5.7869 -12.9342 -0.4113 -4.7989 -9.0010 -5.2587 11.1522 19.2659 -32.4401 -1.9207 3.3422 -2.5811 -1.7681 -2353.0354 -340.4388 -226.8630 82.8339 -109.0169 -14.2100 -8.1643 -6.4803 -22.4367 -413.3960 -480.8973 -104.5041 -3.9767 -2.5413 11.9892 0 -494.9110078 3.899E-9 1.701E-5 1.9234526,4.7847895,-6.7082421,4.3024104,-9.6162632,-0.3058043 C01 [X(C8H10N2O1)] -0.1215205 0.4508367 -1.1377508 @ 0.000000082 0.000003046 0.000003622 0.000002570 0.000012435 -0.000003217 0.000001134 -0.000002606 0.000002251 -0.000023494 -0.000074704 -0.000015130 -0.000001359 -0.000046510 -0.000001135 0.000040502 0.000016989 -0.000007633 -0.000027774 0.000027418 0.000012465 -0.000043401 0.000024951 0.000017504 0.000046406 0.000012725 -0.000001430 0.000005723 0.000002013 -0.000003209 -0.000003212 0.000005802 -0.000005330 0.000000191 0.000000017 -0.000002611 -0.000000371 -0.000001225 -0.000000592 -0.000005900 0.000002261 -0.000003310 0.000005799 -0.000000199 -0.000004650 0.000004864 -0.000001608 -0.000000554 -0.000011335 0.000008926 0.000004732 0.000011665 0.000000434 0.000004552 0.000001148 0.000002838 0.000001749 -0.000002391 0.000002906 0.000001120 -0.000000847 0.000004093 0.000000807 140.09839999999997 AuxInfo=1/0/N:10,6,7,8,9,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s4;s1s3;s8;s9;s6;s7;s10;s10;s10;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000123474 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:10,6,7,8,9,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s4;s1s3;s8;s9;s6;s7;s10;s10;s10;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17674.inp" -scrdir="/scratch/" chk=000123474-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 000123474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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| 0.000086 0.000032 0.141714 0.037684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.427682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.3039459969 130 304 130 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,6,7,8,9,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s4;s1s3;s8;s9;s6;s7;s10;s10;s10;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.865366 0.000000 2.346703 1.404318 0.000000 6.046646 4.290398 5.161563 0.000000 3.644929 1.427075 2.447121 2.864906 0.000000 5.370302 3.770565 4.305004 1.415726 2.447854 0.000000 5.667613 3.739303 4.893560 1.421169 2.450753 2.424381 0.000000 4.171387 2.490716 2.894425 2.472577 1.415611 1.413259 2.816968 0.000000 4.557105 2.446223 3.724027 2.468875 1.420895 2.811118 1.407216 2.446025 0.000000 7.453607 5.809742 6.653713 1.519572 4.384464 2.562748 2.559620 3.869375 3.860539 0.000000 1.257718 2.450837 1.390965 5.950268 3.386479 5.076399 5.705313 3.739864 4.568935 7.400664 0.000000 3.990497 2.741290 2.579455 3.458358 2.180471 2.178678 3.911384 1.094591 3.441415 4.740597 3.324864 0.000000 4.688548 2.663664 4.048792 3.458562 2.185207 3.908320 2.174650 3.441722 1.097226 4.733614 4.830059 4.351361 0.000000 6.012611 4.653381 4.954104 2.174143 3.434683 1.096971 3.422937 2.167280 3.908025 2.769108 5.642696 2.491574 5.005243 0.000000 6.484070 4.608676 5.851064 2.180269 3.438939 3.422932 1.097251 3.914153 2.163989 2.763303 6.632090 5.008557 2.488659 4.336294 0.000000 7.665670 6.301157 7.183419 2.182940 4.896193 3.295675 2.888115 4.517677 4.221171 1.106627 7.787317 5.411918 4.978103 3.536392 2.828284 0.000000 7.815751 6.307468 6.965618 2.179189 4.898134 2.669148 3.476298 4.080624 4.647473 1.103799 7.675207 4.757997 5.612545 2.413555 3.833170 1.783461 0.000000 8.216273 6.287939 7.232106 2.183932 4.900644 3.300303 2.888367 4.523339 4.221722 1.106716 8.108862 5.425245 4.976076 3.544836 2.827885 1.779791 1.783817 0.000000 2.733080 1.024806 2.032932 4.824912 2.092875 4.524126 4.020557 3.350780 2.629216 6.320743 2.678099 3.693556 2.439138 5.475204 4.721284 6.685379 6.932873 6.775687 0.000000 3.246533 2.074750 1.023704 5.571041 3.006223 4.605512 5.419898 3.221455 4.317248 7.028208 2.101865 2.711875 4.688318 5.138136 6.403744 7.678705 7.257237 7.533838 2.801393 0.000000 2.098428 3.380081 2.071245 6.775138 4.302660 5.754462 6.666091 4.427659 5.575149 8.192099 1.114665 3.773574 5.888007 6.167797 7.636183 8.631898 8.355605 8.915583 3.696501 2.314470 0.000000 C8H10N2O 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 0 140.09839999999997 AuxInfo=1/0/N:10,6,7,8,9,11,4,5,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:21O1NNC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s4;s1s3;s8;s9;s6;s7;s10;s10;s10;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9224117 0.5256892 0.4989479 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= 3741 NPrTT= 19176 LenC2= 3510 LenP2D= 12420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.33D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.669591831320 -494.489606269030 0.179985562291 -494.834644492735 -0.345038223705 -494.892349204008 -0.057704711273 -494.907501897906 -0.015152693898 -494.910704921469 -0.003203023562 -494.910892144467 -0.000187222999 -494.910931760607 -0.000039616140 -494.910933787220 -0.000002026613 -494.910994229229 -0.000060442009 -494.910993846888 0.000000382341 -494.910994428960 -0.000000582072 -494.910994420144 0.000000008816 -494.910994459220 -0.000000039076 -494.910994460108 -0.000000000888 -494.910994460130 -0.000000000022 -494.910994460130 0.000000000000 -494.910994460129 0.000000000001 -494.910994460 18 4.924758377927e+02 -2.278017681927e+03 7.283269036775e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 2818572288 MDV= 2782244091 LenX= 2782244091 LenY= 2782226750 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387153. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.68D+02 1.10D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 7.01D+01 1.78D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 3.15D-01 6.45D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 1.11D-04 1.25D-03. 39 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 1.73D-08 1.53D-05. 4 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.12D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 4.86D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 297 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.630 2.799 97.927 6.165 5.593 66.622 244.591 1.027 198.983 15.750 18.979 127.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT455.400S 2017-08-27T09:18:23.000+02:00 -18.75217 -14.07201 -14.05184 -10.00946 -9.94789 -9.90576 -9.90296 -9.90105 -9.90074 -9.90043 -9.88774 -0.97234 -0.92088 -0.79578 -0.75582 -0.68645 -0.67269 -0.61773 -0.58665 -0.54862 -0.53788 -0.50644 -0.48315 -0.46177 -0.41469 -0.40305 -0.38745 -0.37217 -0.36834 -0.36380 -0.35892 -0.33489 -0.33060 -0.31077 -0.29536 -0.27173 -0.23853 -0.22239 -0.21986 -0.17736 -0.04262 -0.03482 -0.01857 0.04098 0.06583 0.09065 0.09754 0.10211 0.11147 0.12987 0.13744 0.15379 0.15649 0.16557 0.17241 0.18610 0.19156 0.20417 0.22407 0.23664 0.25188 0.26492 0.26769 0.28166 0.30002 0.30650 0.32322 0.33010 0.34161 0.35832 0.36050 0.36466 0.37076 0.38920 0.39360 0.40819 0.41107 0.42324 0.43290 0.44535 0.45719 0.46583 0.48967 0.50257 0.52336 0.55014 0.57607 0.59248 0.63003 0.63523 0.65036 0.65791 0.69180 0.71038 0.75161 0.77639 0.78500 0.79319 0.81445 0.84327 0.89898 0.91594 0.94673 0.96395 0.98631 1.00654 1.04137 1.04321 1.06863 1.07902 1.11379 1.16147 1.19245 1.27366 1.27959 1.33494 1.45064 1.47770 1.61327 22.29001 22.37004 22.54244 22.57891 22.61706 22.66191 22.70334 22.78389 31.38355 31.49978 41.50039 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.237369 -0.379324 -0.315714 0.445206 0.449885 -0.406782 -0.337410 -0.341533 -0.415403 -0.808748 -0.031562 0.231415 0.221167 0.225850 0.226836 0.229151 0.222177 0.226887 0.306540 0.321117 0.167612 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.237369 -0.072783 0.005403 0.445206 0.449885 -0.180932 -0.110573 -0.110117 -0.194236 -0.130533 0.136051 0.00000 9.42457887e-02 -2.98881183e-01 -1.18922270e+00 1.48630111e+02 2.79851024e+00 9.79267163e+01 6.16469012e+00 5.59299447e+00 6.66223601e+01 -16.3787 -5.7455 -0.0004 0.0003 0.0005 6.5834 26.1601 30.8707 49.2008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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