Gaussian 09 GINC-KIMIK2107 CBGUSER 000005147 EM64L-G09RevD.01 14-Apr-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 130.0804 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3461.inp" -scrdir="/scratch/" chk=000005147.chk nprocshared=8 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 000005147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 5 17 10 10 15 16 5 6 10 7 8 11 9 12 9 13 14 1.3629 0.9727 1.2425 1.3909 1.0113 1.0154 1.3948 1.3948 1.4563 1.3949 1.3948 1.0829 1.3948 1.0868 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 10 15 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 17 15 16 16 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 109.0729 126.4095 119.085 114.5053 119.9971 120.8871 119.1157 120.8825 119.1163 120.0012 120.0058 124.3799 115.6143 119.9981 120.7986 119.2033 119.995 120.0839 119.9211 120.0027 120.0076 119.9897 120.9992 121.3386 117.6561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 16 16 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 13 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 10 10 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 4 7 2 4 2 4 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 14 -179.9898 -0.0202 179.7507 0.6384 -0.4294 -179.5418 179.9788 0.0095 -0.0137 -179.9829 -0.0095 -179.9615 179.9831 0.0311 0.8827 179.9919 -179.1098 -0.0006 -179.9745 0.0163 -0.0047 179.9861 0.0047 -179.9887 179.9608 -0.0327 0.0 -179.9992 -179.991 0.0099 0.0 179.9992 179.9935 -0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2681 LenP2D= 9878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 6.40D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.01092 0.01412 0.01872 0.01946 0.02153 0.02155 0.02157 0.02158 0.02185 0.02197 0.02275 0.02733 0.05157 0.12996 0.14701 0.15864 0.15932 0.16001 0.16008 0.16301 0.21993 0.22333 0.23616 0.24517 0.24829 0.26231 0.27976 0.35155 0.35245 0.35278 0.35644 0.39169 0.42282 0.44086 0.44937 0.45482 0.46081 0.46273 0.46595 0.47891 0.48299 0.52325 0.53601 0.86422 RFO step: Lambda=-8.63678669D-08. 1 2 3 0.00077255 0.00000133 0.00000000 0.00000135 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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 2.64405 1.87029 2.38756 2.62935 1.92456 1.92763 2.68714 2.67826 2.86008 2.67685 2.66990 2.07128 2.66704 2.07484 2.67032 2.06828 2.06990 1.93666 2.12384 2.06542 2.08718 2.06711 2.12114 2.09294 2.04992 2.13059 2.10207 2.12016 2.07248 2.08996 2.09671 2.09152 2.09495 2.08294 2.09798 2.10222 2.09729 2.08640 2.09950 2.12970 2.16088 1.99174 -3.09114 0.08779 -3.01890 0.16562 -0.00239 -3.10106 -3.09368 0.01122 0.11595 -3.06234 -0.01372 -3.11853 3.06097 -0.04384 0.91954 -2.26585 -2.15303 0.94476 3.10285 -0.03284 -0.00032 -3.13601 0.00515 -3.12568 3.10960 -0.02123 -0.00852 3.13502 3.12717 -0.01248 0.00614 -3.13742 3.13694 -0.00661 -0.00002 -0.00001 0.00005 0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00005 0.00005 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00008 -0.00009 -0.00002 0.00003 -0.00002 -0.00002 -0.00005 -0.00003 -0.00005 0.00002 -0.00005 0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00011 -0.00011 -0.00008 -0.00009 0.00003 0.00008 0.00006 -0.00010 0.00003 0.00009 -0.00003 -0.00008 0.00005 -0.00007 0.00002 -0.00002 -0.00004 0.00006 -0.00005 0.00001 0.00004 -0.00015 0.00006 0.00010 0.00100 0.00138 0.00089 0.00052 0.00026 -0.00010 0.00026 -0.00011 -0.00012 -0.00049 0.00001 0.00054 0.00038 0.00092 0.00017 0.00053 -0.00021 0.00015 -0.00031 -0.00027 0.00008 0.00012 0.00014 -0.00002 -0.00040 -0.00056 0.00007 0.00006 0.00003 0.00002 -0.00017 -0.00016 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00001 -0.00004 0.00002 -0.00010 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00032 -0.00006 0.00001 -0.00012 0.00006 -0.00011 0.00004 -0.00007 0.00011 -0.00003 -0.00005 -0.00014 0.00021 0.00000 -0.00003 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00004 0.00298 0.00249 0.00073 0.00102 -0.00090 -0.00061 -0.00020 0.00028 -0.00014 0.00034 0.00011 -0.00042 0.00004 -0.00048 0.00047 0.00017 0.00053 0.00023 0.00028 0.00019 -0.00023 -0.00031 -0.00056 -0.00012 -0.00003 0.00041 -0.00023 0.00006 -0.00014 0.00015 0.00061 0.00032 0.00017 -0.00012 0.00002 0.00000 0.00011 -0.00006 0.00001 0.00004 -0.00005 0.00000 -0.00014 0.00002 -0.00005 0.00000 -0.00006 0.00001 0.00004 -0.00002 -0.00001 0.00027 0.00006 -0.00010 -0.00020 -0.00003 -0.00008 0.00013 0.00000 0.00001 -0.00001 0.00004 -0.00017 0.00012 0.00004 -0.00010 0.00006 -0.00001 -0.00005 0.00006 -0.00004 0.00001 0.00004 -0.00017 0.00011 0.00006 0.00398 0.00387 0.00162 0.00154 -0.00063 -0.00071 0.00006 0.00017 -0.00026 -0.00015 0.00011 0.00013 0.00042 0.00043 0.00063 0.00070 0.00032 0.00038 -0.00003 -0.00008 -0.00015 -0.00020 -0.00042 -0.00014 -0.00044 -0.00016 -0.00016 0.00012 -0.00011 0.00017 0.00044 0.00016 0.00016 -0.00012 2.64407 1.87030 2.38767 2.62928 1.92457 1.92767 2.68709 2.67825 2.85993 2.67687 2.66985 2.07128 2.66698 2.07485 2.67035 2.06826 2.06989 1.93694 2.12390 2.06532 2.08698 2.06708 2.12106 2.09306 2.04992 2.13060 2.10206 2.12020 2.07231 2.09009 2.09675 2.09141 2.09500 2.08293 2.09792 2.10228 2.09724 2.08640 2.09954 2.12953 2.16099 1.99180 -3.08716 0.09165 -3.01728 0.16716 -0.00303 -3.10177 -3.09361 0.01140 0.11569 -3.06249 -0.01361 -3.11840 3.06140 -0.04340 0.92018 -2.26515 -2.15271 0.94515 3.10282 -0.03293 -0.00047 -3.13621 0.00473 -3.12582 3.10916 -0.02139 -0.00868 3.13514 3.12705 -0.01231 0.00658 -3.13726 3.13710 -0.00674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000017 0.004089 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.731905e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 5 17 10 10 15 16 5 6 10 7 8 11 9 12 9 13 14 1.3992 0.9897 1.2634 1.3914 1.0184 1.0201 1.422 1.4173 1.5135 1.4165 1.4129 1.0961 1.4113 1.098 1.4131 1.0945 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 10 10 15 5 5 6 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 17 15 16 16 6 10 10 4 7 7 8 11 11 9 12 12 9 13 13 8 14 14 3 4 4 110.9627 121.687 118.3401 119.5866 118.4368 121.5321 119.9164 117.4519 122.0736 120.4397 121.4763 118.7441 119.7462 120.1324 119.8351 120.0316 119.3436 120.2051 120.4483 120.1657 119.5416 120.2925 122.0231 123.8093 114.1184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 16 16 6 6 10 10 5 5 10 10 5 5 6 6 1 1 4 4 4 4 11 11 5 5 12 12 6 6 13 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 10 10 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 4 7 2 4 2 4 1 7 1 7 8 11 8 11 2 3 2 3 9 12 9 12 9 13 9 13 8 14 8 14 7 14 7 -177.1092 5.0298 -172.9701 9.4893 -0.1371 -177.6776 -177.2546 0.6431 6.6433 -175.459 -0.7861 -178.6787 175.3809 -2.5117 52.6859 -129.8237 -123.3595 54.1308 177.7802 -1.8818 -0.0181 -179.6802 0.2949 -179.0886 178.1668 -1.2167 -0.488 179.6236 179.1734 -0.715 0.3516 -179.7608 179.7334 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.552028 0.000000 4.230714 2.293178 0.000000 2.398901 2.355173 2.436379 0.000000 1.362933 2.821889 3.720368 1.394839 0.000000 3.667076 3.596178 2.780654 1.394846 2.415903 0.000000 2.377706 4.214884 4.852086 2.416002 1.394903 2.789679 0.000000 4.152552 4.768053 4.175264 2.415977 2.789728 1.394803 2.416003 0.000000 3.653219 5.015006 5.033708 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110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13230 0.85937 0.95619 0.88430 1.18972 0.98119 1.29740 0.37067 0.18148 0.50522 1.13248 0.85920 0.97322 0.85018 1.25543 1.12494 1.01246 0.37421 0.27833 0.37045 1.15911 0.83129 0.82340 0.72790 0.98522 0.96772 1.19551 0.23585 0.16677 0.56067 1.17421 0.81390 0.75530 0.39119 0.91690 0.92203 0.83235 -0.03430 -0.20299 0.23468 1.17437 0.81385 0.77793 0.28847 0.93014 0.83696 0.80226 0.02656 -0.03862 0.17762 1.17435 0.81400 0.75425 0.52452 0.93870 0.93565 0.75862 0.05482 0.08971 0.24607 1.17428 0.81412 0.74759 0.51821 0.91144 0.93819 0.81172 0.03954 0.19320 0.27687 1.17434 0.81414 0.75108 0.51752 0.92380 0.93518 0.77967 0.03603 0.11124 0.24614 1.17440 0.81412 0.75996 0.49771 0.95083 0.92028 0.74575 0.14165 -0.03137 0.23056 1.17448 0.81400 0.79425 0.18532 0.91999 0.84704 0.75100 0.14024 0.04769 0.16489 0.52511 0.27298 0.51783 0.25725 0.52008 0.24556 0.51964 0.24453 0.50014 0.19478 0.49153 0.17802 0.49596 0.15382 -3.3852 2.5072 0.0234 4.2126 -54.9408 -44.3220 -61.7291 13.6319 0.0601 -0.0099 -1.2768 9.3420 -8.0652 13.6319 0.0601 -0.0099 -10.4396 -9.8130 -0.0119 -8.2973 25.2412 0.0446 4.3254 -5.5151 0.0777 -0.0070 -965.4864 -454.5085 -63.3902 66.3931 0.1940 42.8265 0.0537 -0.1304 -0.0044 -246.0482 -210.3502 -121.7667 -0.2121 0.1002 -8.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.022890 0.000000 3.939605 2.323055 0.000000 2.411245 2.452539 2.438773 0.000000 1.399170 3.129065 3.610781 1.421974 0.000000 3.701890 3.546170 3.011893 1.417272 2.439267 0.000000 2.463558 4.469096 4.808024 2.463646 1.416530 2.814667 0.000000 4.230566 4.773350 4.377812 2.468986 2.832530 1.412850 2.448049 0.000000 3.743415 5.140854 5.115523 2.845443 2.450639 2.439186 1.411338 1.413071 0.000000 2.862686 1.263442 1.391390 1.513488 2.561971 2.537500 3.858545 3.845900 4.356517 0.000000 4.576806 3.728449 2.813766 2.168901 3.429576 1.096074 3.910488 2.175826 3.432795 2.722350 0.000000 2.715994 5.211856 5.732656 3.456142 2.181650 3.912585 1.097957 3.442710 2.179094 4.740573 5.008439 0.000000 5.324916 5.661110 5.079158 3.457025 3.926976 2.179442 3.442042 1.094485 2.182238 4.715009 2.507397 4.349732 0.000000 4.630514 6.211208 6.188261 3.940744 3.439883 3.435918 2.171653 2.181286 1.095343 5.451484 4.343437 2.500934 2.520230 0.000000 4.260957 3.237580 1.018432 2.602638 3.750051 2.860514 4.761940 4.100193 4.904391 2.112308 2.627116 5.708103 4.706939 5.921484 0.000000 4.626374 2.551468 1.020056 3.378297 4.494421 3.974040 5.758040 5.362199 6.116512 2.079416 3.652411 6.647746 6.025784 7.194658 1.761695 0.000000 0.989715 3.934753 4.917821 3.252411 1.981932 4.418419 2.522303 4.696457 3.924178 3.845186 5.377260 2.348537 5.776755 4.638119 5.186239 5.605175 0.000000 2.2258295 1.1175843 0.8106294 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2674 LenP2D= 9821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 7.42D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.314761358375 -475.206582583898 0.108178774476 -475.440205031907 -0.233622448009 -475.456629614243 -0.016424582336 -475.532679368939 -0.076049754696 -475.541729867650 -0.009050498710 -475.542294004810 -0.000564137160 -475.542399829213 -0.000105824403 -475.542406887357 -0.000007058144 -475.542407522023 -0.000000634666 -475.542303823587 0.000103698436 -475.542304038430 -0.000000214843 -475.542303906127 0.000000132303 -475.542304064103 -0.000000157976 -475.542304066204 -0.000000002101 -475.542304066414 -0.000000000210 -475.542304066449 -0.000000000035 -475.542304066456 -0.000000000008 -475.542304066 18 4.739800972508e+02 -2.114904828747e+03 6.639007207011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22508686. IVT= 59168 IEndB= 59168 NGot= 2818572288 MDV= 2797025831 LenX= 2797025831 LenY= 2797012394 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33182606e+00 9.86388881e-01 9.22180875e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.020829215 -0.009923425 0.000133601 0.030646962 -0.024523327 0.000317598 0.008256351 0.009490075 0.000482835 0.010713588 0.018349707 0.000735088 -0.009207793 -0.005717760 -0.000077853 -0.021304167 0.006270664 0.000010393 -0.015818575 0.002874935 -0.000058321 -0.005613107 0.013732739 -0.000052724 -0.009656098 -0.004094237 0.000012771 0.008235223 0.014440858 -0.001633490 0.007462020 0.003328645 0.000001575 -0.002475207 -0.007493781 0.000006642 -0.003222445 0.005137299 -0.000020601 -0.006283365 -0.000558758 -0.000009088 -0.006215281 0.001485081 0.000168057 0.003560121 -0.007142147 -0.000031098 -0.009907443 -0.015656568 0.000014615 0.030646962 0.009716892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.557334468487 -475.557361016587 -0.000026548100 -475.557360811052 0.000000205535 -475.557361174001 -0.000000362949 -475.557361214495 -0.000000040494 -475.557361229213 -0.000000014718 -475.557361229517 -0.000000000303 -475.557361229570 -0.000000000054 -475.557361229567 0.000000000003 -475.557361230 9 4.732942389049e+02 -2.093339044300e+03 6.535398380221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507642. IVT= 59168 IEndB= 59168 NGot= 2818572288 MDV= 2797025831 LenX= 2797025831 LenY= 2797012394 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.797815 -18.727005 -14.018379 -10.003463 -9.981148 -9.924172 -9.921026 -9.920214 -9.919434 -9.912069 -0.979197 -0.939100 -0.823693 -0.785111 -0.699517 -0.681966 -0.587666 -0.576800 -0.529937 -0.504334 -0.488859 -0.452998 -0.431126 -0.409911 -0.396715 -0.367314 -0.359512 -0.342759 -0.335227 -0.323345 -0.306822 -0.298127 -0.240092 -0.224233 -0.206936 -0.194819 -0.060857 -0.040026 -0.004498 0.028805 0.064930 0.084716 0.090370 0.115311 0.126716 0.135975 0.147240 0.165954 0.179821 0.203352 0.229840 0.246214 0.251369 0.264759 0.267564 0.273398 0.299181 0.326605 0.343882 0.357046 0.358479 0.367599 0.376290 0.381269 0.394316 0.406691 0.421224 0.423412 0.433455 0.449550 0.482388 0.493660 0.504185 0.505458 0.530029 0.550233 0.605669 0.610012 0.635402 0.654858 0.692545 0.701627 0.729945 0.753154 0.806042 0.818612 0.866582 0.880057 0.895624 0.911307 0.934148 0.961356 0.985192 1.005780 1.076781 1.096811 1.125529 1.138685 1.183611 1.262903 1.293354 1.445749 1.693581 1.720766 22.255739 22.502342 22.550146 22.563375 22.647485 22.660501 22.764065 31.435461 41.513677 41.562100 29.116550 29.117531 22.046245 15.958021 15.956315 15.953557 15.956248 15.955183 15.954853 15.956010 2.570057 2.504732 2.123306 1.571060 1.641429 1.742697 1.662306 1.570341 1.669714 1.434989 1.500222 1.412177 1.433621 1.455503 1.311322 1.318527 1.706586 1.705867 2.067338 1.484355 1.976043 1.525365 1.214326 2.010096 1.746687 2.317943 1.610549 1.603183 2.035413 1.496790 1.408848 1.505165 1.747158 1.342450 1.159496 1.232009 1.379740 2.131097 1.987890 1.143458 1.202686 1.290354 1.400773 1.423634 1.237060 1.494643 1.430218 1.391626 1.876954 1.904972 1.743129 1.878273 1.865061 1.588357 1.694632 1.775617 2.428143 1.907047 2.104920 1.991338 1.908487 2.443373 2.488415 2.308597 2.112292 2.417223 2.273615 2.985661 2.027590 2.163888 2.855019 2.451822 2.679065 2.394161 2.799687 2.812932 3.003398 2.739480 2.917483 2.997941 3.042817 2.934810 2.903018 2.889324 2.731895 2.650604 2.903102 2.687075 2.625348 2.745530 3.345920 2.874950 5.056556 5.143779 57.411541 57.405219 57.398667 57.405910 57.394837 57.395843 57.382393 80.075335 105.846334 105.844622 4.732942389049D+02 PT803.900S 2017-04-14T06:36:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.357837 -0.230889 -0.653451 0.196744 0.210473 -0.290696 -0.425164 -0.289127 -0.203894 0.161076 0.201908 0.224919 0.234367 0.235835 0.305074 0.330444 0.350218 0.00000 -9.92417 -9.92103 -9.92021 -9.91943 -9.91207 -0.97920 -0.93910 -0.82369 -0.78511 -0.69952 -0.68197 -0.58767 -0.57680 -0.52994 -0.50433 -0.48886 -0.45300 -0.43113 -0.40991 -0.39671 -0.36731 -0.35951 -0.34276 -0.33523 -0.32335 -0.30682 -0.29813 -0.24009 -0.22423 -0.20694 -0.19482 -0.06086 -0.04003 -0.00450 0.02880 0.06493 0.08472 0.09037 0.11531 0.12672 0.13598 0.14724 0.16595 0.17982 0.20335 0.22984 0.24621 0.25137 0.26476 0.26756 0.27340 0.29918 0.32660 0.34388 0.35705 0.35848 0.36760 0.37629 0.38127 0.39432 0.40669 0.42122 0.42341 0.43345 0.44955 0.48239 0.49366 0.50418 0.50546 0.53003 0.55023 0.60567 0.61001 0.63540 0.65486 0.69255 0.70163 0.72994 0.75315 0.80604 0.81861 0.86658 0.88006 0.89562 0.91131 0.93415 0.96136 0.98519 1.00578 1.07678 1.09681 1.12553 1.13868 1.18361 1.26290 1.29335 1.44575 1.69358 1.72077 22.25574 22.50234 22.55015 22.56338 22.64749 22.66050 22.76406 31.43546 41.51368 41.56210 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 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 -18.79782 -18.72700 -14.01838 -10.00346 -9.98115 -9.92417 -9.92103 -9.92021 -9.91943 -9.91207 -0.97920 -0.93910 -0.82369 -0.78511 -0.69952 -0.68197 -0.58767 -0.57680 -0.52994 -0.50433 -0.48886 -0.45300 -0.43113 -0.40991 -0.39671 -0.36731 -0.35951 -0.34276 -0.33523 -0.32335 -0.30682 -0.29813 -0.24009 -0.22423 -0.20694 -0.19482 -0.06086 -0.04003 -0.00450 0.02880 0.06493 0.08472 0.09037 0.11531 0.12672 0.13598 0.14724 0.16595 0.17982 0.20335 0.22984 0.24621 0.25137 0.26476 0.26756 0.27340 0.29918 0.32660 0.34388 0.35705 0.35848 0.36760 0.37629 0.38127 0.39432 0.40669 0.42122 0.42341 0.43345 0.44955 0.48239 0.49366 0.50418 0.50546 0.53003 0.55023 0.60567 0.61001 0.63540 0.65486 0.69255 0.70163 0.72994 0.75315 0.80604 0.81861 0.86658 0.88006 0.89562 0.91131 0.93415 0.96136 0.98519 1.00578 1.07678 1.09681 1.12553 1.13868 1.18361 1.26290 1.29335 1.44575 1.69358 1.72077 22.25574 22.50234 22.55015 22.56338 22.64749 22.66050 22.76406 31.43546 41.51368 41.56210 0.58056 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12551 0.01366 0.00350 0.02418 0.00320 -0.02801 -0.01237 0.00308 -0.01229 -0.00206 -0.01099 0.01149 0.01752 -0.00182 0.00281 -0.00474 -0.02293 0.00204 -0.02448 0.00182 -0.03468 0.01280 0.00043 0.00414 0.00111 -0.00242 0.00165 -0.00038 -0.00449 0.05129 0.00211 0.02029 -0.00081 0.00405 -0.00007 0.01316 0.02076 0.02366 0.00349 -0.00957 0.01759 0.00537 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13231 0.85941 0.95104 0.89775 1.16879 0.98050 1.30369 0.39812 0.20095 0.51237 1.13254 0.85917 0.97605 0.85948 1.24069 1.08058 1.04998 0.38528 0.34031 0.31367 1.15916 0.83129 0.82876 0.72149 0.99260 1.08173 1.05923 0.23326 0.37699 0.33207 1.17430 0.81398 0.75214 0.43476 0.89724 0.90606 0.81779 -0.05908 -0.15378 0.23084 1.17446 0.81388 0.77395 0.35699 0.90483 0.81557 0.80430 0.01931 0.00289 0.18057 1.17441 0.81405 0.75444 0.54165 0.92365 0.92266 0.75878 0.06892 0.14521 0.24479 1.17433 0.81416 0.74625 0.52813 0.89631 0.92752 0.81048 0.04800 0.16319 0.27737 1.17438 0.81420 0.75209 0.51789 0.91173 0.92418 0.77928 0.02456 0.10587 0.24451 1.17444 0.81416 0.75866 0.51593 0.94132 0.90494 0.75133 0.13703 -0.02950 0.22872 1.17456 0.81405 0.79099 0.25296 0.89918 0.78672 0.79105 0.14268 0.10413 0.09604 0.51496 0.22998 0.51279 0.26638 0.51521 0.25231 0.51537 0.25407 0.49169 0.18420 0.48849 0.17914 0.48427 0.15849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.404947 -0.237745 -0.616583 0.185747 0.153248 -0.348564 -0.385735 -0.248695 -0.197024 0.147653 0.255056 0.220831 0.232481 0.230560 0.324105 0.332371 0.357240 0.00000 -1.10214178e+00 6.02123811e-01 1.20405635e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8014 1.5304 3.0604 4.4222 -53.7105 -45.3600 -63.1763 10.6118 6.6532 -1.2666 0.3718 8.7223 -9.0940 10.6118 6.6532 -1.2666 -4.3387 -33.0302 26.9463 -7.4063 17.6599 26.1833 0.8027 -2.0310 13.7665 4.6023 -984.3538 -429.6154 -143.2377 51.2908 77.7569 12.4006 0.4560 44.7082 16.7846 -247.8321 -242.2448 -113.9645 3.8925 20.4117 7.3587 0 -475.5573612 9.54E-9 3.244E-5 0.2763872,6.4848154,-6.7612026,7.8896048,4.9464592,-0.9416685 C01 [X(C7H7N1O2)] -1.1021418 0.6021238 1.2040563 @ -0.000036149 0.000023868 0.000058441 0.000041605 -0.000019440 -0.000029155 -0.000016511 0.000058781 -0.000056056 0.000054996 0.000002537 -0.000038591 0.000056873 -0.000014586 0.000011527 -0.000055661 0.000038287 -0.000027326 -0.000031978 0.000036778 0.000023612 0.000013505 0.000002152 0.000026482 -0.000002840 -0.000028017 -0.000015729 -0.000099789 -0.000042423 0.000036510 0.000020702 -0.000017731 0.000010686 0.000007450 -0.000009338 -0.000003646 0.000001018 -0.000002280 0.000003435 -0.000001939 -0.000003583 0.000004010 0.000012059 -0.000007010 0.000036006 0.000010135 -0.000003542 0.000017239 0.000026525 -0.000014453 -0.000057444 130.0804 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000005147 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16924.inp" -scrdir="/scratch/" chk=000005147-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 000005147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000126 0.000036 0.006280 0.001690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.817068e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 490.9475975846 114 268 114 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.022890 0.000000 3.939605 2.323055 0.000000 2.411246 2.452539 2.438773 0.000000 1.399171 3.129065 3.610782 1.421975 0.000000 3.701890 3.546170 3.011894 1.417272 2.439267 0.000000 2.463558 4.469096 4.808025 2.463646 1.416530 2.814667 0.000000 4.230567 4.773349 4.377812 2.468985 2.832530 1.412850 2.448049 0.000000 3.743415 5.140853 5.115523 2.845443 2.450639 2.439186 1.411338 1.413071 0.000000 2.862686 1.263441 1.391390 1.513488 2.561972 2.537500 3.858545 3.845900 4.356517 0.000000 4.576806 3.728449 2.813766 2.168900 3.429576 1.096074 3.910488 2.175825 3.432795 2.722350 0.000000 2.715994 5.211857 5.732657 3.456142 2.181651 3.912586 1.097958 3.442711 2.179094 4.740574 5.008440 0.000000 5.324917 5.661110 5.079159 3.457026 3.926977 2.179442 3.442042 1.094485 2.182238 4.715010 2.507398 4.349733 0.000000 4.630514 6.211208 6.188261 3.940745 3.439883 3.435919 2.171653 2.181286 1.095343 5.451484 4.343438 2.500935 2.520230 0.000000 4.260957 3.237580 1.018433 2.602638 3.750050 2.860514 4.761939 4.100192 4.904391 2.112309 2.627116 5.708104 4.706939 5.921484 0.000000 4.626374 2.551467 1.020056 3.378297 4.494421 3.974039 5.758040 5.362199 6.116511 2.079415 3.652411 6.647746 6.025784 7.194658 1.761695 0.000000 0.989715 3.934753 4.917822 3.252411 1.981932 4.418419 2.522303 4.696457 3.924178 3.845187 5.377260 2.348537 5.776755 4.638119 5.186239 5.605174 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:8,9,6,7,4,5,10,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:17OO1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s2s3s4;s6;s7;s8;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;; 2.2258292 1.1175843 0.8106294 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= 2775 NPrTT= 14427 LenC2= 2674 LenP2D= 9821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 7.42D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -475.340070272959 -475.212814761702 0.127255511258 -475.453395355150 -0.240580593448 -475.487203679367 -0.033808324217 -475.549292562103 -0.062088882736 -475.556727156729 -0.007434594626 -475.557208404213 -0.000481247483 -475.557293746017 -0.000085341805 -475.557300394789 -0.000006648772 -475.557355089012 -0.000054694222 -475.557355139616 -0.000000050604 -475.557355193356 -0.000000053741 -475.557355215529 -0.000000022172 -475.557355228303 -0.000000012774 -475.557355229116 -0.000000000813 -475.557355229133 -0.000000000018 -475.557355229140 -0.000000000007 -475.557355229 17 4.732942757823e+02 -2.093339178911e+03 6.535399503151e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22507830. IVT= 59356 IEndB= 59356 NGot= 2818572288 MDV= 2797025643 LenX= 2797025643 LenY= 2797012206 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22501140. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 2.25D+02 6.32D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 5.51D+01 1.40D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 2.23D-01 7.38D-02. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 1.43D-04 1.43D-03. 39 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 2.39D-08 1.92D-05. 4 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 3.91D-12 3.54D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 1.01D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 249 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.800 1.663 97.648 -0.037 1.779 46.859 210.516 15.618 208.678 6.299 10.903 82.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT291.400S 2017-04-14T06:37:10.000+02:00 -18.79781 -18.72700 -14.01838 -10.00346 -9.98114 -9.92417 -9.92103 -9.92021 -9.91943 -9.91207 -0.97920 -0.93910 -0.82369 -0.78511 -0.69951 -0.68196 -0.58766 -0.57680 -0.52994 -0.50433 -0.48886 -0.45300 -0.43112 -0.40991 -0.39671 -0.36731 -0.35951 -0.34276 -0.33523 -0.32334 -0.30682 -0.29813 -0.24009 -0.22423 -0.20693 -0.19482 -0.06085 -0.04002 -0.00450 0.02881 0.06493 0.08472 0.09037 0.11531 0.12672 0.13597 0.14724 0.16596 0.17982 0.20336 0.22986 0.24623 0.25138 0.26475 0.26759 0.27343 0.29918 0.32662 0.34388 0.35704 0.35848 0.36762 0.37630 0.38129 0.39432 0.40671 0.42123 0.42343 0.43345 0.44955 0.48237 0.49367 0.50419 0.50546 0.53004 0.55024 0.60568 0.61002 0.63540 0.65487 0.69255 0.70165 0.72995 0.75315 0.80604 0.81860 0.86658 0.88005 0.89563 0.91130 0.93415 0.96136 0.98522 1.00580 1.07679 1.09682 1.12555 1.13868 1.18361 1.26290 1.29335 1.44576 1.69359 1.72078 22.25574 22.50234 22.55015 22.56338 22.64749 22.66050 22.76407 31.43546 41.51368 41.56210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C H H H H H H H -0.404980 -0.237758 -0.616565 0.185785 0.153323 -0.348623 -0.385761 -0.248680 -0.197056 0.147664 0.255066 0.220838 0.232476 0.230570 0.324102 0.332362 0.357240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.047740 -0.237758 0.039898 0.185785 0.153323 -0.093558 -0.164923 -0.016204 0.033514 0.147664 0.00000 -1.14401359e+00 -6.25285667e-01 -1.15204555e+00 1.12800382e+02 1.66291068e+00 9.76484504e+01 -3.71864371e-02 1.77886748e+00 4.68587627e+01 -10.0767 -7.9486 -6.1784 0.0005 0.0006 0.0007 50.2052 110.8839 173.4628 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 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 50.1456 110.8818 173.4624 215.7743 311.9786 343.9221 370.4793 423.6180 482.1698 507.8232 520.4768 562.5508 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