Gaussian 09 GINC-KIMIK2068 CBGUSER 000139428 EM64L-G09RevD.01 12-Jul-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 150.11309999999997 0 1 AuxInfo=1/0/N:12,11,9,7,8,5,6,4,3,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:23O1NC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7s8;s1s2;s10;s11;s4;s4;s5;s6;s2;s7;s8;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10324.inp" -scrdir="/scratch/" chk=000139428.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 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 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 R23 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 10 4 10 17 4 5 6 13 14 7 15 8 16 9 18 9 19 20 11 12 21 22 23 1.2268 1.4449 1.3844 1.0161 1.5055 1.388 1.3879 1.0961 1.0967 1.3949 1.0863 1.3949 1.086 1.3947 1.086 1.3949 1.0861 1.0861 1.4873 1.3364 1.0844 1.0851 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 4 4 10 4 4 5 2 2 2 3 3 13 3 3 7 3 3 8 5 5 9 6 6 9 7 7 8 1 1 2 10 10 12 11 11 22 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 17 17 5 6 6 3 13 14 13 14 14 7 15 15 8 16 16 9 18 18 9 19 19 8 20 20 2 11 11 12 21 21 22 23 23 122.3593 117.5697 120.065 119.4928 119.5008 121.0064 111.8768 107.4955 109.585 110.5303 110.3812 106.8036 119.4956 121.0798 119.4245 119.4927 121.2257 119.2811 119.9982 120.0059 119.9959 119.9994 120.0045 119.9961 120.0077 119.9936 119.9987 125.5756 122.5566 111.8676 120.4035 119.3095 120.287 119.9816 122.6123 117.406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D43 D44 D45 D46 D47 D48 10 10 10 17 17 17 4 4 17 17 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 15 15 3 3 16 16 5 5 18 18 6 6 19 19 1 1 2 2 10 10 21 21 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 4 4 4 4 4 4 10 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 3 13 14 3 13 14 1 11 1 11 2 13 14 2 13 14 7 15 7 15 8 16 8 16 9 18 9 18 9 19 9 19 8 20 8 20 7 20 7 20 12 21 12 21 22 23 22 23 -90.0026 148.4762 32.7623 89.1041 -32.4171 -148.131 0.0031 -179.848 -179.0819 1.067 -89.9758 29.7796 147.7131 89.9975 -150.2471 -32.3137 179.988 0.1014 0.0152 -179.8714 -179.9852 0.2691 -0.0124 -179.7581 -0.0155 -179.9697 179.873 -0.0811 0.0099 -179.945 179.7606 -0.1943 0.0132 179.9942 179.9673 -0.0517 -0.0104 -179.9913 179.9445 -0.0364 0.2384 -179.7931 -179.9053 0.0632 179.993 -0.0071 0.0247 -179.9753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4185 LenP2D= 14573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.71D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00137 0.00657 0.01002 0.01618 0.01880 0.01967 0.02156 0.02157 0.02159 0.02165 0.02181 0.02193 0.02226 0.02381 0.02920 0.03155 0.05190 0.05432 0.06482 0.09884 0.14043 0.14967 0.15971 0.15995 0.16000 0.16003 0.16030 0.16051 0.16120 0.16393 0.21761 0.21999 0.22027 0.22094 0.23375 0.23535 0.24783 0.25364 0.26796 0.31651 0.33298 0.34219 0.34308 0.35256 0.35270 0.35273 0.35288 0.35336 0.35405 0.35479 0.36059 0.39625 0.42451 0.42892 0.45179 0.46410 0.46718 0.47241 0.48415 0.49456 0.59036 0.77949 RFO step: Lambda=-2.58265508D-08. 1 2 3 0.00164258 0.00000135 0.00000000 0.00000068 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A36 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 D43 D44 D45 D46 D47 D48 2.40356 2.78115 2.62954 1.93078 2.88214 2.67648 2.68177 2.09370 2.09134 2.67292 2.07391 2.66749 2.07209 2.67045 2.07085 2.67552 2.07096 2.07066 2.83320 2.56399 2.07766 2.06919 2.07176 2.13600 2.06303 2.08399 2.10421 2.10297 2.07586 1.97078 1.92065 1.83572 1.91679 1.94218 1.87407 2.10597 2.08672 2.09049 2.10344 2.08233 2.09740 2.09533 2.09262 2.09523 2.09794 2.09202 2.09321 2.08782 2.09771 2.09765 2.13454 2.15438 1.99427 2.11459 2.06056 2.10803 2.12892 2.08671 2.06755 -2.17954 1.95504 -0.05845 0.94237 -1.20622 3.06347 -0.00047 3.13966 -3.12216 0.01797 -2.25056 -0.09981 1.97286 0.90974 3.06048 -1.15002 -3.11957 0.02006 0.00361 -3.13995 3.12140 -0.01496 -0.00178 -3.13814 -0.00336 3.14067 3.14020 0.00104 -0.00029 -3.13697 3.13603 -0.00065 0.00123 -3.14061 3.14039 -0.00146 0.00057 -3.14077 3.13725 -0.00409 -0.01153 3.13231 3.13154 -0.00781 -3.14046 0.00053 -0.00117 3.13982 -0.00002 -0.00003 0.00005 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00011 -0.00003 0.00009 -0.00001 0.00006 -0.00002 0.00006 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00009 0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00006 0.00007 0.00008 -0.00001 -0.00002 -0.00005 0.00002 0.00003 -0.00004 -0.00001 -0.00006 0.00007 0.00000 -0.00005 0.00005 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00005 -0.00005 -0.00001 0.00003 -0.00002 0.00005 0.00003 -0.00008 0.00001 0.00001 0.00000 -0.00174 -0.00174 -0.00175 -0.00067 -0.00064 0.00110 0.00113 0.00143 0.00147 0.00138 0.00139 0.00143 0.00135 -0.00005 -0.00010 -0.00001 -0.00006 0.00002 -0.00011 -0.00002 -0.00015 0.00004 -0.00004 0.00008 0.00001 0.00002 0.00002 0.00015 0.00015 -0.00003 -0.00003 0.00005 0.00005 0.00000 0.00000 0.00001 0.00001 0.00012 0.00024 0.00008 0.00020 0.00017 -0.00003 0.00004 -0.00015 0.00005 0.00000 0.00002 0.00000 -0.00005 0.00005 -0.00003 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00005 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00004 0.00006 0.00005 -0.00008 0.00003 -0.00027 -0.00025 -0.00029 -0.00025 -0.00023 -0.00026 0.00004 -0.00005 0.00001 -0.00007 0.00113 0.00111 0.00117 0.00107 0.00105 0.00111 -0.00004 -0.00005 0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00006 -0.00002 0.00005 0.00000 0.00006 0.00001 0.00004 0.00005 0.00009 0.00001 -0.00003 -0.00006 -0.00010 0.00000 0.00004 -0.00004 0.00000 0.00061 0.00039 0.00069 0.00048 -0.00046 0.00023 -0.00024 0.00045 -0.00006 -0.00003 0.00011 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00013 0.00011 -0.00002 0.00002 0.00002 -0.00003 -0.00007 0.00007 0.00005 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00009 0.00009 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00008 -0.00004 -0.00004 -0.00001 0.00005 0.00010 -0.00005 -0.00005 -0.00027 -0.00024 -0.00029 -0.00199 -0.00197 -0.00202 -0.00064 -0.00068 0.00111 0.00106 0.00255 0.00258 0.00255 0.00246 0.00248 0.00245 -0.00009 -0.00015 0.00001 -0.00006 0.00006 -0.00011 -0.00003 -0.00021 0.00002 0.00001 0.00008 0.00007 0.00003 0.00006 0.00020 0.00023 -0.00002 -0.00006 -0.00001 -0.00005 0.00000 0.00003 -0.00003 0.00001 0.00072 0.00063 0.00077 0.00068 -0.00030 0.00020 -0.00020 0.00029 2.40350 2.78113 2.62965 1.93077 2.88214 2.67651 2.68181 2.09370 2.09134 2.67291 2.07392 2.66748 2.07210 2.67045 2.07086 2.67551 2.07097 2.07066 2.83319 2.56399 2.07765 2.06919 2.07178 2.13587 2.06314 2.08397 2.10423 2.10298 2.07583 1.97070 1.92072 1.83576 1.91677 1.94217 1.87406 2.10599 2.08671 2.09048 2.10345 2.08224 2.09749 2.09533 2.09259 2.09527 2.09796 2.09201 2.09321 2.08782 2.09774 2.09762 2.13450 2.15445 1.99423 2.11455 2.06056 2.10808 2.12902 2.08666 2.06750 -2.17981 1.95480 -0.05874 0.94038 -1.20819 3.06145 -0.00111 3.13898 -3.12106 0.01903 -2.24800 -0.09724 1.97542 0.91220 3.06296 -1.14757 -3.11965 0.01991 0.00362 -3.14001 3.12147 -0.01507 -0.00182 -3.13835 -0.00334 3.14067 3.14029 0.00111 -0.00026 -3.13691 3.13623 -0.00042 0.00121 -3.14067 3.14038 -0.00150 0.00057 -3.14073 3.13722 -0.00409 -0.01080 3.13294 3.13231 -0.00713 -3.14075 0.00073 -0.00137 3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.006301 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.545410e-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 R22 R23 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 10 4 10 17 4 5 6 13 14 7 15 8 16 9 18 9 19 20 11 12 21 22 23 1.2719 1.4717 1.3915 1.0217 1.5252 1.4163 1.4191 1.1079 1.1067 1.4144 1.0975 1.4116 1.0965 1.4131 1.0958 1.4158 1.0959 1.0957 1.4993 1.3568 1.0995 1.095 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 4 4 10 4 4 5 2 2 2 3 3 13 3 3 7 3 3 8 5 5 9 6 6 9 7 7 8 1 1 2 10 10 12 11 11 22 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 10 17 17 5 6 6 3 13 14 13 14 14 7 15 15 8 16 16 9 18 18 9 19 19 8 20 20 2 11 11 12 21 21 22 23 23 122.384 118.2028 119.4037 120.5625 120.491 118.938 112.9172 110.0452 105.1788 109.8237 111.2785 107.3763 120.6632 119.5603 119.7764 120.5181 119.3089 120.1723 120.0537 119.8985 120.0476 120.2034 119.8637 119.9323 119.6233 120.19 120.1867 122.3001 123.4367 114.2632 121.1572 118.0615 120.7812 121.9783 119.5597 118.462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D42 D43 D44 D45 D46 D47 10 10 10 17 17 17 4 4 17 17 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 15 15 3 3 16 16 5 5 18 18 6 6 19 19 1 1 2 2 10 10 21 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 4 4 4 4 4 4 10 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 3 13 14 3 13 14 1 11 1 11 2 13 14 2 13 14 7 15 7 15 8 16 8 16 9 18 9 18 9 19 9 19 8 20 8 20 7 20 7 20 12 21 12 21 22 23 22 -124.8787 112.0157 -3.3492 53.9941 -69.1115 175.5236 -0.0271 179.8894 -178.8869 1.0296 -128.9475 -5.719 113.0368 52.1242 175.3527 -65.8915 -178.738 1.1493 0.2067 -179.9059 178.8433 -0.8569 -0.1022 -179.8024 -0.1925 179.9469 179.9204 0.0598 -0.0165 -179.7349 179.6811 -0.0373 0.0707 -179.9438 179.9311 -0.0834 0.0329 -179.9527 179.7511 -0.2344 -0.6605 179.468 179.424 -0.4475 -179.9349 0.0304 -0.0669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,7,8,5,6,4,3,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:23O1NC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7s8;s1s2;s10;s11;s4;s4;s5;s6;s2;s7;s8;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323342 0.000000 3.535163 2.444515 0.000000 2.880135 1.444938 1.505537 0.000000 4.788640 3.270184 1.387979 2.500132 0.000000 3.433368 3.270432 1.387918 2.500182 2.416094 0.000000 5.725053 4.499754 2.403892 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5.135378 2.844486 4.369494 2.449424 2.451104 1.413139 1.415822 0.000000 1.271907 1.391492 3.625361 2.509159 4.902988 3.867026 6.053172 5.244705 6.198366 0.000000 2.442751 2.428706 4.784451 3.824525 6.024856 4.855728 7.091037 6.123800 7.136540 1.499264 0.000000 2.903839 3.686869 5.987277 4.984952 7.281295 5.945010 8.338803 7.196515 8.305100 2.488708 1.356806 0.000000 3.537744 2.123980 2.167889 1.107938 2.629461 3.462952 4.041611 4.624994 4.859301 3.181855 4.407089 5.576307 0.000000 2.332571 2.060010 2.185393 1.106690 3.246762 2.921388 4.470617 4.237150 4.871601 2.509896 3.992763 4.942120 1.784560 0.000000 5.606005 3.920792 2.178093 2.756787 1.097467 3.437708 2.178737 3.918817 3.442037 5.197769 6.337221 7.604675 2.365753 3.460894 0.000000 3.590246 2.836204 2.177088 2.753202 3.434636 1.096501 3.920956 2.179612 3.445423 3.290244 4.184950 5.135118 3.819386 2.892014 4.341708 0.000000 3.237406 1.021727 2.791370 2.152016 3.752749 3.284741 4.829745 4.471302 5.129901 2.091937 2.554172 3.908959 2.583589 2.984338 4.012476 3.198181 0.000000 7.456432 5.757045 3.449643 4.732623 2.178717 3.920306 1.095849 3.440073 2.179142 7.022936 8.056536 9.330774 4.720443 5.357369 2.505711 5.016794 5.697291 0.000000 6.087494 5.080116 3.448596 4.731113 3.917250 2.175804 3.438915 1.095905 2.180364 5.754957 6.498972 7.454687 5.593830 5.009731 5.014715 2.508374 5.154944 4.346801 0.000000 7.650109 6.200389 3.940230 5.465218 3.443456 3.444146 2.180583 2.182965 1.095744 7.243783 8.126965 9.276334 5.934436 5.945628 4.347953 4.351126 6.145792 2.512868 2.513619 0.000000 3.392799 2.605427 4.862907 4.076799 5.980016 4.950681 6.974885 6.110338 7.034124 2.237730 1.099452 2.139286 4.572955 4.511712 6.282722 4.410390 2.278196 7.891699 6.498256 7.984193 0.000000 3.998646 4.576069 6.888878 5.949286 8.154457 6.791588 9.167919 7.974982 9.091598 3.499885 2.147903 1.094971 6.508236 5.991232 8.482901 5.975907 4.618219 10.150109 8.169294 10.026557 2.499406 0.000000 2.590856 4.058008 6.225293 5.153564 7.560120 6.172716 8.644800 7.457108 8.603260 2.693572 2.123800 1.096330 5.768966 4.870918 7.880201 5.307683 4.514168 9.654324 7.697838 9.587094 3.107463 1.882846 0.000000 2.5974740 0.3968740 0.3743326 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4131 LenP2D= 14293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.02D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.691603458585 -516.644433015170 0.047170443415 -516.830582495972 -0.186149480802 -516.880840569549 -0.050258073578 -516.931589174814 -0.050748605265 -516.934644446788 -0.003055271974 -516.934964764194 -0.000320317406 -516.935036509781 -0.000071745587 -516.935038866694 -0.000002356913 -516.935022115982 0.000016750712 -516.935022055336 0.000000060645 -516.935022328412 -0.000000273075 -516.935022373030 -0.000000044619 -516.935022396909 -0.000000023879 -516.935022397382 -0.000000000472 -516.935022397395 -0.000000000013 -516.935022397413 -0.000000000018 -516.935022397 17 5.150879473410e+02 -2.478920059756e+03 8.095495622018e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82817747e-01 -1.15224637e+00 -7.54434429e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010155109 0.042735508 0.040461510 -0.008049845 -0.000441598 0.002494923 -0.015648101 -0.011527235 0.013081139 0.005898156 -0.005498235 0.009220943 0.008162414 -0.007756185 -0.007883418 0.001364129 0.016314600 0.005146619 0.007891083 -0.007324538 -0.008259810 0.001708907 0.011621164 0.001203390 0.010755795 0.005977916 -0.005486830 -0.008394587 -0.042567911 -0.039106248 0.006463254 -0.003206246 0.002737850 -0.016450011 0.007092133 -0.007978640 0.002690229 -0.006235211 0.001707278 -0.003881845 0.004116816 0.002578053 -0.002036810 -0.007354209 0.000410943 -0.006342850 0.000737980 0.003320251 -0.002484707 -0.000269283 -0.003922140 0.004754618 -0.003464010 -0.003711343 0.001161372 0.006440618 0.001089231 0.005606714 0.002870986 -0.002636363 0.000825546 -0.008127611 -0.005362571 -0.006648423 0.000781403 -0.004789952 0.002499852 0.005083150 0.005685186 0.042735508 0.011897726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.946537662227 -516.946573441793 -0.000035779566 -516.946572661436 0.000000780357 -516.946573644123 -0.000000982687 -516.946573655406 -0.000000011284 -516.946573666034 -0.000000010628 -516.946573666479 -0.000000000445 -516.946573666518 -0.000000000038 -516.946573666527 -0.000000000009 -516.946573667 9 5.142975551629e+02 -2.441192703949e+03 7.910719003255e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 V V V -18.729226 -14.031253 -10.001223 -9.938954 -9.921555 -9.920729 -9.913143 -9.911353 -9.910705 -9.910607 -9.910187 -9.908066 -0.942287 -0.846602 -0.780075 -0.719336 -0.696504 -0.678217 -0.634862 -0.566790 -0.550302 -0.535164 -0.520849 -0.470546 -0.458281 -0.437234 -0.418411 -0.403426 -0.384411 -0.382403 -0.376435 -0.366431 -0.353686 -0.345845 -0.326500 -0.321877 -0.308084 -0.302446 -0.246716 -0.232849 -0.230857 -0.214812 -0.202708 -0.076806 -0.044629 -0.041371 0.035753 0.053870 0.087191 0.093244 0.105329 0.115165 0.126057 0.128664 0.130382 0.139434 0.150592 0.152687 0.155151 0.177955 0.189569 0.211129 0.214157 0.225037 0.243167 0.252605 0.262817 0.270017 0.273516 0.283152 0.290056 0.299648 0.322431 0.332652 0.334386 0.348282 0.350168 0.355719 0.367142 0.375785 0.375989 0.388185 0.398504 0.405231 0.413705 0.415987 0.424281 0.435661 0.436878 0.466579 0.483341 0.486996 0.502215 0.510542 0.530087 0.579575 0.584660 0.605581 0.622488 0.627762 0.655126 0.696170 0.728307 0.743647 0.784375 0.793532 0.804716 0.827072 0.876228 0.886443 0.904002 0.914805 0.934307 0.953265 0.989444 1.010471 1.037275 1.064261 1.099016 1.115649 1.134697 1.164814 1.193535 1.241753 1.254847 1.302521 1.343626 1.450916 1.480473 1.693293 22.291093 22.335999 22.512054 22.525079 22.551366 22.612404 22.653047 22.670308 22.678410 22.771053 31.488657 41.561354 29.117830 22.045610 15.958536 15.957370 15.955512 15.955693 15.956566 15.955964 15.954650 15.956382 15.956332 15.954828 2.435612 2.094959 1.515741 1.592525 1.611871 1.606449 1.608558 1.599601 1.443270 1.467235 1.497870 1.100664 1.152972 1.315963 1.326044 1.325649 1.291091 1.382503 1.218481 1.521497 1.526320 1.339913 1.531213 1.181147 1.433199 1.369357 1.259126 1.404380 1.148577 1.890297 2.231423 1.589204 1.401490 1.410228 1.956470 1.260693 1.653464 1.174764 1.322879 1.207065 1.255638 1.177303 1.148965 1.402684 1.367251 1.412131 1.255419 1.287415 1.299634 0.938096 0.943820 1.261734 1.156471 1.529294 1.420402 1.537345 1.370478 1.359631 1.631172 1.381649 1.494407 1.545718 1.768345 1.696476 1.849428 2.015690 1.815074 1.551803 1.357956 1.573679 1.782969 1.782196 1.972781 1.845366 2.030960 1.953191 1.924681 2.731185 2.052455 1.945932 2.165132 2.171458 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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 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 C 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|23 H 1S|2S 1.13252 0.85920 0.97290 0.85527 1.25778 1.07879 1.04072 0.45239 0.39515 0.23453 1.15919 0.83112 0.82552 0.71943 0.99062 1.13262 0.97810 0.17120 0.41985 0.15798 1.17442 0.81403 0.75715 0.38821 0.89411 0.90985 0.77504 -0.13504 -0.24729 0.19082 1.17425 0.81420 0.72703 0.70259 0.81950 0.94076 0.89983 0.05463 0.22521 0.15366 1.17440 0.81407 0.75176 0.55445 0.90762 0.92810 0.77503 0.07771 0.21359 0.24492 1.17439 0.81404 0.75196 0.55775 0.92770 0.91299 0.77113 0.15100 0.08960 0.21995 1.17442 0.81416 0.75618 0.51890 0.92032 0.91604 0.76611 0.11250 0.01569 0.22252 1.17442 0.81414 0.75617 0.52103 0.90366 0.93349 0.76547 -0.02814 0.15321 0.23021 1.17443 0.81418 0.75585 0.53050 0.92241 0.90870 0.77015 0.11783 0.01045 0.23677 1.17456 0.81421 0.79578 0.21170 0.85428 0.75681 0.87610 0.07889 0.13857 0.03546 1.17445 0.81414 0.76304 0.47365 0.89736 0.79807 0.90290 0.06646 0.22892 0.10468 1.17450 0.81424 0.76464 0.59727 0.89916 0.73445 0.95542 0.12774 0.21136 0.20736 0.51360 0.25939 0.50141 0.23037 0.51603 0.25230 0.51430 0.23605 0.49630 0.20758 0.51602 0.25691 0.51590 0.25650 0.51575 0.25428 0.51462 0.27739 0.51240 0.26653 0.50548 0.24297 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 23 O N C C C C C C C C C C H H H H H H H H H H H -0.279247 -0.385643 0.478707 -0.511660 -0.441658 -0.370504 -0.216836 -0.223659 -0.241262 0.263640 -0.223661 -0.486139 0.227007 0.268225 0.231666 0.249649 0.296121 0.227066 0.227599 0.229975 0.207992 0.221074 0.251549 0.00000 4.70064128e-01 -3.89389992e-01 -1.34746728e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1948 -0.9897 -3.4249 3.7599 -64.8545 -65.6957 -75.2318 -1.1802 8.0390 -1.1867 3.7395 2.8983 -6.6378 -1.1802 8.0390 -1.1867 10.7374 12.8856 -11.6452 17.4470 16.9092 -39.1553 0.4743 1.4781 -0.5207 -4.6337 -2929.7462 -393.3482 -274.0345 -62.7778 90.2758 32.7727 30.9954 96.5872 44.0309 -604.0392 -630.0962 -117.8475 -1.9814 8.5589 14.9307 0 -516.9465737 8.281E-9 2.12E-5 2.7802398,2.1548035,-4.9350433,-0.8774563,5.976806,-0.8823174 C01 [X(C10H11N1O1)] 0.4700641 -0.38939 -1.3474673 @ 0.000013670 -0.000009626 -0.000014968 0.000070476 -0.000073037 -0.000016073 -0.000040182 0.000030799 0.000000451 -0.000043731 0.000005743 -0.000014037 0.000037131 -0.000004350 -0.000022575 0.000029957 0.000013203 0.000013775 -0.000016994 -0.000019212 0.000007763 0.000021587 -0.000020176 -0.000002604 -0.000011764 0.000018975 -0.000007870 -0.000063423 0.000033598 0.000044554 0.000011021 0.000004622 0.000002419 -0.000002138 -0.000014053 -0.000011543 0.000006656 -0.000000358 0.000008145 0.000004694 0.000009548 0.000004515 -0.000001375 -0.000006670 0.000000385 -0.000013884 -0.000012622 -0.000010219 -0.000005352 0.000029475 -0.000002689 -0.000002333 -0.000006422 -0.000004008 -0.000000752 0.000003122 0.000001351 -0.000000142 0.000001361 -0.000002062 0.000001034 -0.000005048 0.000005883 -0.000002597 0.000012408 0.000010471 0.000008444 0.000008720 0.000008939 150.11309999999997 AuxInfo=1/0/N:12,11,9,7,8,5,6,4,3,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:23O1NC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7s8;s1s2;s10;s11;s4;s4;s5;s6;s2;s7;s8;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000139428 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,11,9,7,8,5,6,4,3,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:23O1NC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7s8;s1s2;s10;s11;s4;s4;s5;s6;s2;s7;s8;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11081.inp" -scrdir="/scratch/" chk=000139428-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000099 0.000031 0.059597 0.020126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.131835e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 618.8766651911 142 332 142 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,7,8,5,6,4,3,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:23O1NC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7s8;s1s2;s10;s11;s4;s4;s5;s6;s2;s7;s8;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333548 0.000000 4.031616 2.498037 0.000000 2.864297 1.471724 1.525160 0.000000 5.324055 3.653328 1.416330 2.555164 0.000000 4.236601 3.039809 1.419133 2.556660 2.442338 0.000000 6.480748 4.835955 2.459676 3.858317 1.414447 2.824465 0.000000 5.617498 4.386512 2.457843 3.855991 2.821354 1.411575 2.445290 0.000000 6.607194 5.135378 2.844486 4.369494 2.449424 2.451104 1.413138 1.415822 0.000000 1.271906 1.391492 3.625360 2.509160 4.902988 3.867026 6.053173 5.244706 6.198366 0.000000 2.442751 2.428706 4.784450 3.824525 6.024857 4.855728 7.091038 6.123800 7.136540 1.499265 0.000000 2.903839 3.686869 5.987276 4.984952 7.281295 5.945010 8.338804 7.196515 8.305100 2.488708 1.356806 0.000000 3.537743 2.123981 2.167889 1.107938 2.629461 3.462952 4.041612 4.624995 4.859301 3.181854 4.407089 5.576306 0.000000 2.332570 2.060011 2.185393 1.106690 3.246763 2.921388 4.470618 4.237150 4.871601 2.509896 3.992763 4.942119 1.784560 0.000000 5.606005 3.920792 2.178094 2.756786 1.097466 3.437707 2.178738 3.918817 3.442037 5.197769 6.337221 7.604675 2.365754 3.460895 0.000000 3.590245 2.836203 2.177088 2.753202 3.434637 1.096502 3.920957 2.179612 3.445423 3.290243 4.184950 5.135118 3.819386 2.892014 4.341707 0.000000 3.237405 1.021726 2.791369 2.152016 3.752749 3.284740 4.829745 4.471302 5.129900 2.091936 2.554171 3.908959 2.583588 2.984338 4.012475 3.198180 0.000000 7.456431 5.757045 3.449643 4.732623 2.178716 3.920306 1.095848 3.440073 2.179142 7.022936 8.056535 9.330774 4.720443 5.357369 2.505711 5.016794 5.697291 0.000000 6.087495 5.080117 3.448596 4.731114 3.917250 2.175805 3.438916 1.095905 2.180365 5.754957 6.498973 7.454688 5.593831 5.009732 5.014715 2.508374 5.154944 4.346801 0.000000 7.650108 6.200389 3.940230 5.465218 3.443456 3.444146 2.180582 2.182964 1.095744 7.243782 8.126965 9.276334 5.934436 5.945629 4.347953 4.351126 6.145791 2.512868 2.513618 0.000000 3.392799 2.605427 4.862907 4.076799 5.980016 4.950681 6.974886 6.110339 7.034124 2.237731 1.099451 2.139287 4.572955 4.511712 6.282722 4.410390 2.278197 7.891699 6.498257 7.984193 0.000000 3.998646 4.576068 6.888878 5.949287 8.154457 6.791588 9.167919 7.974982 9.091598 3.499885 2.147903 1.094971 6.508236 5.991231 8.482901 5.975906 4.618219 10.150109 8.169294 10.026557 2.499406 0.000000 2.590856 4.058007 6.225293 5.153564 7.560120 6.172716 8.644800 7.457108 8.603260 2.693572 2.123800 1.096330 5.768965 4.870918 7.880200 5.307683 4.514167 9.654324 7.697838 9.587094 3.107463 1.882846 0.000000 C10H11NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,7,8,5,6,4,3,10,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:23O1NC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s6;s7s8;s1s2;s10;s11;s4;s4;s5;s6;s2;s7;s8;s9;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.5974737 0.3968740 0.3743326 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= 4465 NPrTT= 22863 LenC2= 4131 LenP2D= 14293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.02D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -516.715569903745 -516.608259182570 0.107310721175 -516.845176663309 -0.236917480740 -516.888155152632 -0.042978489323 -516.940516034695 -0.052360882063 -516.946081310510 -0.005565275815 -516.946510867956 -0.000429557446 -516.946569589831 -0.000058721875 -516.946575162318 -0.000005572486 -516.946592978084 -0.000017815767 -516.946592962632 0.000000015452 -516.946593087262 -0.000000124630 -516.946593098829 -0.000000011567 -516.946593121673 -0.000000022844 -516.946593122146 -0.000000000472 -516.946593122193 -0.000000000047 -516.946593122194 -0.000000000002 -516.946593122 17 5.142974212556e+02 -2.441192394405e+03 7.910717148365e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015701. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 3.26D+02 8.71D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 5.65D+01 2.00D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 2.25D-01 6.77D-02. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 5.92D-05 8.21D-04. 46 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 1.30D-08 1.64D-05. 4 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 1.76D-12 1.18D-07. 1 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 4.53D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.539 -11.274 101.322 -12.640 4.353 74.683 294.820 -25.912 196.663 -47.342 16.813 144.058 (Enter /mnt/data/applications/G09/g09/l716.exe) PT712.800S 2017-07-12T06:10:47.000+02:00 -18.72923 -14.03125 -10.00123 -9.93895 -9.92156 -9.92073 -9.91315 -9.91136 -9.91071 -9.91061 -9.91019 -9.90807 -0.94229 -0.84660 -0.78008 -0.71934 -0.69650 -0.67822 -0.63486 -0.56679 -0.55030 -0.53516 -0.52085 -0.47055 -0.45828 -0.43724 -0.41841 -0.40343 -0.38441 -0.38240 -0.37643 -0.36643 -0.35369 -0.34585 -0.32650 -0.32188 -0.30808 -0.30245 -0.24672 -0.23285 -0.23085 -0.21481 -0.20271 -0.07680 -0.04463 -0.04137 0.03575 0.05387 0.08719 0.09323 0.10533 0.11516 0.12606 0.12867 0.13038 0.13943 0.15059 0.15269 0.15512 0.17792 0.18956 0.21113 0.21417 0.22500 0.24315 0.25261 0.26281 0.26998 0.27353 0.28314 0.29006 0.29964 0.32244 0.33266 0.33438 0.34828 0.35015 0.35570 0.36712 0.37578 0.37596 0.38816 0.39845 0.40521 0.41371 0.41595 0.42425 0.43564 0.43689 0.46657 0.48335 0.48700 0.50223 0.51053 0.53009 0.57957 0.58467 0.60558 0.62248 0.62776 0.65514 0.69618 0.72830 0.74365 0.78438 0.79354 0.80473 0.82707 0.87623 0.88643 0.90400 0.91480 0.93429 0.95326 0.98944 1.01046 1.03730 1.06426 1.09902 1.11565 1.13469 1.16482 1.19354 1.24174 1.25481 1.30252 1.34359 1.45091 1.48046 1.69328 22.29109 22.33600 22.51205 22.52508 22.55136 22.61240 22.65304 22.67031 22.67841 22.77105 31.48866 41.56135 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 23 O N C C C C C C C C C C H H H H H H H H H H H -0.279139 -0.385469 0.478618 -0.511763 -0.441615 -0.370492 -0.216886 -0.223643 -0.241218 0.263403 -0.223660 -0.486129 0.227014 0.268266 0.231674 0.249667 0.296111 0.227090 0.227601 0.229955 0.207999 0.221081 0.251536 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.279139 -0.089358 0.478618 -0.016483 -0.209941 -0.120825 0.010203 0.003958 -0.011263 0.263403 -0.015661 -0.013513 0.00000 5.32018008e-01 1.65778606e-01 -1.37030474e+00 1.75539120e+02 -1.12741591e+01 1.01322032e+02 -1.26403474e+01 4.35298037e+00 7.46834780e+01 -7.5814 -2.8221 0.0004 0.0005 0.0008 10.1007 24.5605 32.2144 57.9311 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 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|A|A|A 23.9184 32.0861 57.9172 116.0012 179.0368 205.1537 267.0712 275.2095 341.9357 403.2959 446.0827 501.2148 524.3970 573.6578 595.9566 617.2345 646.9355 705.0296 753.4579 782.2314 804.0041 855.0227 864.1661 916.9027 978.0293 981.9532 989.8519 993.0718 994.8505 1002.1328 1025.8225 1054.4815 1058.8468 1088.4275 1172.4106 1186.3333 1200.9788 1213.3826 1229.8573 1303.7810 1318.5711 1351.8826 1386.3537 1404.7587 1441.5880 1472.1447 1480.6507 1486.7461 1595.1202 1597.2070 1614.8997 1649.1043 2980.2115 3039.8369 3092.7338 3109.7451 3115.5529 3124.2752 3135.9688 3147.0779 3163.9411 3217.7053 3546.9988 4.4103 4.1182 4.9955 2.7612 4.1944 2.9334 4.0371 3.8995 2.8206 2.8031 2.9947 1.7661 3.9450 1.5922 2.1360 6.2020 3.4624 1.8394 1.8001 3.5850 3.7833 1.2573 2.6807 1.3966 1.3901 1.3135 5.8830 1.1546 1.4064 1.8521 2.2130 2.9069 2.0722 1.5958 1.0544 1.1243 1.8006 2.4484 1.2746 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