Gaussian 09 GINC-KIMIK2031 CBGUSER 000079809 EM64L-G09RevD.01 12-Jun-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 98.08160000000001 0 1 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/CRV:6.2,8.1/rA:19N1CCCCCCC2HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27324.inp" -scrdir="/scratch/" chk=000079809.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000079809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 3 4 7 9 5 10 11 6 12 13 6 14 15 16 17 8 18 19 1.1603 1.5255 1.5253 1.5187 1.0994 1.5256 1.0972 1.0945 1.5252 1.0944 1.097 1.5297 1.0947 1.0961 1.0961 1.0946 1.4678 1.0967 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 6 6 14 4 4 4 5 5 16 2 2 2 8 8 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 7 9 7 9 9 5 10 11 10 11 11 6 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 8 18 19 18 19 19 102.3083 113.2222 108.904 113.2252 109.0798 109.7926 104.0813 110.9713 112.8969 109.5453 111.4276 107.8947 103.9574 112.4221 110.9244 111.9874 109.6829 107.8598 106.1394 111.2824 110.4335 111.8241 109.7696 107.4189 106.0706 110.3402 111.389 109.7387 111.8885 107.4369 111.2738 110.542 109.5441 109.3069 109.4237 106.6346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 1 1 8 8 7 7 11 11 -1 -2 180.0933 estimate D2E/DX2|estimate D2E/DX2 179.9951 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 D49 D50 D51 D52 D53 D54 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 8 18 19 8 18 19 8 18 19 6 14 15 6 14 15 6 14 15 5 16 17 5 16 17 5 16 17 4 16 17 4 16 17 4 16 17 39.7807 -77.9636 160.7648 161.9771 44.2328 -77.0388 -75.5834 166.6723 45.4007 -40.2359 -161.5613 77.5774 -162.4303 76.2444 -44.6169 75.0002 -46.3252 -167.1865 62.0512 -59.6034 -176.8239 177.9346 56.28 -60.9406 -59.8926 178.4527 61.2322 -24.2216 -146.0959 94.6974 94.5029 -27.3714 -146.5781 -146.1833 91.9424 -27.2643 25.4118 -93.3803 147.383 147.0271 28.235 -91.0017 -93.2568 147.9512 28.7145 -0.7347 118.4534 -122.3864 120.7933 -120.0187 -0.8585 -120.0895 -0.9014 118.2588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2427 LenP2D= 9067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.26D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00469 0.00619 0.02117 0.02149 0.04051 0.04121 0.04207 0.04285 0.04993 0.05168 0.05204 0.05624 0.05675 0.05735 0.05953 0.06221 0.06484 0.07053 0.07126 0.07280 0.07511 0.08189 0.08941 0.09507 0.11356 0.13373 0.15865 0.16376 0.19746 0.20475 0.22832 0.27302 0.27634 0.28796 0.29434 0.31167 0.32787 0.33778 0.33973 0.34013 0.34048 0.34115 0.34170 0.34222 0.34272 0.34280 0.34306 0.34485 0.35964 1.23337 RFO step: Lambda=-1.62273496D-06. 1 2 3 0.00124616 0.00000149 0.00000000 0.00000164 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A37 A38 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 D49 D50 D51 D52 D53 D54 2.25646 2.92873 2.92948 2.93267 2.09584 2.94169 2.09553 2.08612 2.94147 2.08840 2.09583 2.96701 2.08689 2.08843 2.08873 2.08702 2.78561 2.09459 2.09306 1.79196 1.99906 1.90252 1.96873 1.90319 1.89471 1.82009 1.90143 1.96907 1.92565 1.97280 1.87433 1.81905 1.97189 1.90308 1.96819 1.92479 1.87640 1.84805 1.94423 1.92668 1.95445 1.92541 1.86610 1.84695 1.92434 1.94587 1.92540 1.95588 1.86641 1.97514 1.91037 1.92274 1.89445 1.89015 1.86770 3.13167 3.14840 0.69206 -1.36402 2.83942 2.83242 0.77635 -1.30340 -1.32454 2.90257 0.82282 -0.69601 -2.83864 1.35930 -2.85668 1.28387 -0.80137 1.32011 -0.82252 -2.90777 1.11819 -0.99716 -3.04625 -3.12352 1.04431 -1.00478 -1.01229 -3.12764 1.10645 -0.42343 -2.55222 1.66052 1.61591 -0.51288 -2.58332 -2.56836 1.58603 -0.48441 0.43338 -1.64867 2.56416 2.57843 0.49638 -1.57398 -1.60692 2.59421 0.52386 -0.00622 2.07513 -2.13058 2.11601 -2.08582 -0.00834 -2.09100 -0.00965 2.06783 -0.00083 0.00021 0.00018 0.00013 -0.00005 0.00015 -0.00005 0.00002 0.00012 0.00000 -0.00005 0.00031 -0.00006 0.00000 0.00000 -0.00006 0.00001 -0.00012 -0.00004 -0.00004 0.00000 -0.00002 0.00009 -0.00003 -0.00001 0.00004 0.00001 0.00005 0.00000 -0.00007 -0.00002 0.00007 -0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00006 0.00002 -0.00006 -0.00004 0.00002 -0.00001 0.00003 0.00006 -0.00006 0.00001 0.00004 0.00010 -0.00002 -0.00005 -0.00008 -0.00017 0.00014 -0.00003 -0.00005 -0.00006 0.00005 0.00003 0.00002 0.00003 0.00001 0.00000 0.00002 0.00003 0.00005 -0.00001 0.00000 0.00003 -0.00004 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00005 0.00003 0.00004 -0.00001 0.00006 -0.00004 -0.00009 -0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00005 -0.00004 -0.00007 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00033 0.00048 0.00028 0.00020 -0.00008 0.00061 -0.00016 0.00004 0.00042 0.00007 -0.00014 0.00018 -0.00002 0.00000 0.00001 -0.00002 0.00013 -0.00020 0.00002 0.00005 0.00019 -0.00061 0.00077 -0.00063 0.00013 0.00040 0.00029 0.00005 0.00017 -0.00054 -0.00033 0.00039 -0.00019 0.00032 -0.00033 0.00022 -0.00037 0.00004 0.00003 0.00005 0.00032 0.00018 -0.00060 0.00004 0.00001 0.00000 0.00019 0.00037 -0.00060 -0.00003 0.00029 0.00065 0.00001 -0.00040 -0.00056 0.00040 0.00072 -0.00123 -0.00177 -0.00159 -0.00013 -0.00067 -0.00049 -0.00029 -0.00084 -0.00065 0.00089 0.00113 0.00150 0.00019 0.00044 0.00080 -0.00003 0.00021 0.00058 -0.00343 -0.00363 -0.00350 -0.00266 -0.00286 -0.00273 -0.00287 -0.00307 -0.00294 0.00102 0.00058 0.00129 0.00166 0.00123 0.00193 0.00100 0.00056 0.00127 -0.00016 -0.00042 0.00032 -0.00032 -0.00057 0.00016 -0.00086 -0.00111 -0.00038 -0.00050 -0.00037 -0.00075 -0.00025 -0.00012 -0.00050 -0.00068 -0.00054 -0.00093 -0.00038 0.00007 0.00022 0.00011 -0.00010 -0.00032 0.00000 -0.00004 -0.00009 -0.00011 -0.00004 0.00057 -0.00016 -0.00004 -0.00006 -0.00016 -0.00014 -0.00016 -0.00015 -0.00009 -0.00002 -0.00012 0.00001 0.00028 -0.00005 -0.00021 0.00008 0.00062 -0.00017 -0.00017 -0.00014 0.00018 0.00014 0.00001 -0.00008 -0.00009 -0.00016 -0.00012 0.00008 -0.00012 0.00043 -0.00004 -0.00023 -0.00002 0.00003 -0.00013 0.00007 0.00028 -0.00023 -0.00009 -0.00006 -0.00010 0.00006 0.00027 -0.00007 -0.00308 0.00131 0.00100 0.00127 0.00101 0.00094 0.00121 0.00095 0.00077 0.00105 0.00078 0.00037 0.00027 0.00037 0.00045 0.00034 0.00045 0.00031 0.00021 0.00031 0.00329 0.00332 0.00350 0.00317 0.00320 0.00338 0.00349 0.00352 0.00370 -0.00199 -0.00248 -0.00217 -0.00210 -0.00259 -0.00227 -0.00252 -0.00301 -0.00269 -0.00161 -0.00171 -0.00136 -0.00136 -0.00146 -0.00111 -0.00168 -0.00178 -0.00142 0.00221 0.00228 0.00222 0.00248 0.00255 0.00248 0.00244 0.00251 0.00245 -0.00070 0.00054 0.00051 0.00031 -0.00018 0.00029 -0.00017 0.00000 0.00033 -0.00004 -0.00018 0.00076 -0.00018 -0.00003 -0.00005 -0.00018 -0.00002 -0.00036 -0.00013 -0.00004 0.00017 -0.00072 0.00078 -0.00034 0.00007 0.00019 0.00037 0.00067 -0.00001 -0.00071 -0.00047 0.00057 -0.00005 0.00033 -0.00040 0.00013 -0.00053 -0.00008 0.00010 -0.00007 0.00075 0.00015 -0.00083 0.00002 0.00004 -0.00012 0.00026 0.00065 -0.00083 -0.00012 0.00023 0.00054 0.00006 -0.00014 -0.00063 -0.00268 0.00202 -0.00023 -0.00050 -0.00058 0.00081 0.00054 0.00045 0.00048 0.00021 0.00012 0.00126 0.00140 0.00187 0.00064 0.00078 0.00125 0.00028 0.00042 0.00089 -0.00014 -0.00031 0.00000 0.00050 0.00034 0.00064 0.00062 0.00046 0.00076 -0.00097 -0.00190 -0.00088 -0.00043 -0.00136 -0.00034 -0.00152 -0.00244 -0.00142 -0.00178 -0.00213 -0.00104 -0.00168 -0.00203 -0.00095 -0.00254 -0.00289 -0.00180 0.00171 0.00191 0.00147 0.00222 0.00243 0.00198 0.00176 0.00197 0.00152 2.25575 2.92928 2.92999 2.93297 2.09566 2.94198 2.09536 2.08612 2.94179 2.08836 2.09564 2.96777 2.08671 2.08839 2.08868 2.08683 2.78560 2.09423 2.09292 1.79192 1.99924 1.90180 1.96951 1.90284 1.89478 1.82028 1.90180 1.96974 1.92565 1.97209 1.87386 1.81963 1.97184 1.90341 1.96779 1.92493 1.87587 1.84797 1.94434 1.92661 1.95520 1.92556 1.86527 1.84697 1.92439 1.94575 1.92566 1.95653 1.86558 1.97502 1.91059 1.92328 1.89451 1.89002 1.86707 3.12899 3.15043 0.69183 -1.36452 2.83883 2.83323 0.77689 -1.30295 -1.32406 2.90278 0.82294 -0.69475 -2.83724 1.36117 -2.85604 1.28465 -0.80012 1.32039 -0.82210 -2.90688 1.11805 -0.99747 -3.04625 -3.12302 1.04465 -1.00414 -1.01167 -3.12718 1.10722 -0.42440 -2.55412 1.65964 1.61548 -0.51424 -2.58366 -2.56988 1.58359 -0.48583 0.43160 -1.65080 2.56312 2.57674 0.49434 -1.57493 -1.60946 2.59133 0.52206 -0.00451 2.07705 -2.12911 2.11824 -2.08339 -0.00636 -2.08924 -0.00768 2.06934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000827 0.000100 0.004039 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.787029e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 3 4 7 9 5 10 11 6 12 13 6 14 15 16 17 8 18 19 1.1941 1.5498 1.5502 1.5519 1.1091 1.5567 1.1089 1.1039 1.5566 1.1051 1.1091 1.5701 1.1043 1.1051 1.1053 1.1044 1.4741 1.1084 1.1076 -DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 4 4 7 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 6 6 14 4 4 4 5 5 16 2 2 2 8 8 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 7 9 7 9 9 5 10 11 10 11 11 6 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 8 18 19 18 19 19 102.6719 114.5378 109.0065 112.7999 109.0446 108.5588 104.2834 108.9438 112.8195 110.3319 113.033 107.3912 104.2241 112.9809 109.0383 112.769 110.2825 107.5097 105.8852 111.3964 110.3904 111.9818 110.3179 106.9198 105.8223 110.2568 111.4902 110.3173 112.0634 106.9376 113.167 109.4559 110.1649 108.5439 108.2977 107.0113 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A37 1 8 7 11 -1 179.4314 -DE/DX|=|-0.0002 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 D49 D50 D51 D52 D53 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 8 18 19 8 18 19 8 18 19 6 14 15 6 14 15 6 14 15 5 16 17 5 16 17 5 16 17 4 16 17 4 16 17 4 16 39.652 -78.1525 162.6867 162.2858 44.4814 -74.6794 -75.8908 166.3048 47.144 -39.8786 -162.6422 77.8821 -163.6759 73.5604 -45.9153 75.6367 -47.127 -166.6027 64.0676 -57.1332 -174.5373 -178.9645 59.8347 -57.5694 -57.9999 -179.2007 63.3952 -24.2608 -146.2316 95.1408 92.585 -29.3858 -148.0134 -147.1563 90.8729 -27.7547 24.8308 -94.4619 146.9154 147.733 28.4403 -90.1824 -92.0697 148.6376 30.0149 -0.3564 118.8965 -122.073 121.2387 -119.5085 -0.478 -119.8057 -0.5528 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/CRV:6.2,8.1/rA:19N1CCCCCCC2HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.480542 0.000000 3.768551 1.525549 0.000000 4.927021 1.525262 2.376082 0.000000 5.220668 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0.02059 0.00079 0.00426 -0.10086 -0.12168 -0.00272 -0.03876 0.11986 -0.00531 0.01261 -0.00793 -0.01640 0.02222 0.01604 0.01035 -0.08749 0.04427 0.01577 -0.02318 -0.00906 0.01142 -0.05816 -0.00273 0.01793 -0.01641 0.00039 0.03525 0.01023 0.01477 -0.02369 0.00232 -0.13681 -0.04807 0.02607 0.00452 -0.02411 0.01576 0.07938 -0.05621 0.07657 -0.00015 -0.05253 -0.03875 0.07262 -0.01717 -0.04039 0.00884 -0.01992 -0.01444 0.10965 -0.16166 0.03281 -0.33456 0.12677 0.24299 0.40292 0.19209 0.23180 -0.08841 0.09015 0.58582 -0.61265 0.51099 -0.02003 -0.11819 -0.76391 0.09250 -0.12619 0.50310 -0.30364 0.01950 0.00388 -0.00308 -0.00035 -0.00328 0.00292 -0.00113 -0.00319 0.00039 0.00190 0.00323 -0.00023 -0.00017 0.00019 0.00080 0.00052 -0.01728 -0.00079 0.01074 0.00050 0.01037 -0.01089 0.01377 0.02520 -0.05906 0.07758 0.09246 -0.01855 0.03553 0.04206 0.03368 -0.02795 0.04828 0.00872 0.01543 -0.07588 -0.10501 0.02426 -0.15777 0.57687 -0.52084 -0.26737 0.04970 -0.09108 0.34701 0.38573 -0.24759 -0.90921 0.69900 0.50814 -0.81236 0.53110 -0.03664 -1.19439 0.37741 -0.15444 -0.47601 -0.37251 0.17045 0.22317 0.32055 0.02043 0.05157 -0.70226 -0.53173 0.02138 0.19842 -0.12143 0.12347 1.26558 -1.37428 1.23980 -0.16968 -0.90254 -0.71190 1.11466 0.46142 -0.40208 -0.69310 -0.13759 -1.50291 1.11737 -0.15836 -0.67514 1.05279 -0.38313 -1.17617 -0.88514 -0.51610 -0.44743 0.72510 0.31984 -1.29741 1.99197 -1.60883 0.60847 -0.27754 1.20992 0.58117 0.12432 -0.33096 0.54340 -0.10821 -0.08033 0.00186 -0.02917 -0.08437 0.05140 0.00346 -0.02061 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 10 H 1S 2S 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 18 H 1S 2S 19 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S 1.16035 0.82967 0.94688 0.72385 0.98878 0.91950 0.83920 0.17699 0.19937 0.21202 1.17430 0.81412 0.72933 0.52617 0.85281 0.87087 0.91297 -0.00651 -0.01413 0.14769 1.17425 0.81420 0.72533 0.61984 0.88217 0.88893 0.91269 0.11004 0.14763 0.20738 1.17426 0.81418 0.72546 0.61940 0.85713 0.90387 0.92059 0.07337 0.16839 0.24054 1.17425 0.81423 0.72540 0.59674 0.86670 0.88785 0.92662 0.08743 0.12360 0.23842 1.17425 0.81424 0.72608 0.59110 0.89981 0.85283 0.92770 0.14028 0.06865 0.24499 1.17421 0.81417 0.72996 0.64064 0.85877 0.91005 0.94466 0.07061 0.16359 0.19317 1.17463 0.81371 0.78441 0.32066 0.89430 0.84403 0.79179 0.15609 0.18010 0.21176 0.51968 0.23630 0.51854 0.27756 0.51875 0.22991 0.52022 0.24367 0.51858 0.27651 0.51999 0.26190 0.52025 0.25395 0.52048 0.24982 0.51999 0.26440 0.50919 0.24092 0.51011 0.23285 3.6659 2.0037 -0.5957 4.2201 -63.5343 -48.3933 -47.1719 -5.3846 1.6319 0.0697 -10.5011 4.6399 5.8612 -5.3846 1.6319 0.0697 38.7081 2.2213 0.3946 -5.1707 15.1622 -6.0183 -4.1061 0.4176 1.2708 -0.6327 -1364.7239 -303.5425 -98.9021 -47.1196 9.2535 -1.3594 2.4889 -0.2555 -0.9380 -254.9630 -206.1707 -66.0013 4.9844 -0.4763 -0.4424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/CRV:6.2,8.1/rA:19N1CCCCCCC2HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.569983 0.000000 3.930928 1.549819 0.000000 5.028270 1.550215 2.420577 0.000000 5.405645 2.452677 1.556675 2.494133 0.000000 5.965266 2.451908 2.495262 1.556557 1.570075 0.000000 2.668101 1.551900 2.609220 2.583816 3.869651 3.858494 0.000000 1.194066 2.526118 3.139479 3.901096 4.597367 4.960463 1.474082 0.000000 3.613782 1.109070 2.179805 2.180649 2.805611 2.802845 2.175786 2.757936 0.000000 4.114369 2.178867 1.108904 2.792524 2.202833 3.021319 2.739469 3.312347 3.081272 0.000000 3.497908 2.224334 1.103928 3.410949 2.233076 3.426196 3.024322 3.021805 2.480952 1.783286 0.000000 5.454128 2.227608 3.412970 1.105135 3.426792 2.230626 2.988356 4.323341 2.484989 3.856328 4.305371 0.000000 5.289492 2.180563 2.791292 1.109064 3.015004 2.202214 2.715866 4.124047 3.083367 2.712128 3.853716 1.785741 0.000000 6.114510 3.371218 2.212941 3.267999 1.104335 2.232201 4.638041 5.345590 3.868046 2.402833 2.800063 4.257229 3.496767 0.000000 5.657022 3.001509 2.200770 3.242795 1.105149 2.211671 4.475982 4.995178 2.953124 3.065379 2.424206 3.995889 3.966590 1.775188 0.000000 6.432286 2.993144 3.237301 2.199077 2.211785 1.105311 4.453963 5.480136 2.940266 3.967546 3.986926 2.420297 3.065830 2.961845 2.337620 0.000000 6.867740 3.374459 3.275622 2.214069 2.233277 1.104402 4.629401 5.825114 3.866854 3.513359 4.263188 2.794223 2.405979 2.398306 2.957000 1.775577 0.000000 3.201149 2.186975 2.838746 2.827210 4.096640 4.093006 1.108410 2.107308 3.092993 2.519651 3.391485 3.376874 2.508357 4.646702 4.897649 4.886944 4.648803 0.000000 3.195881 2.195504 3.553832 2.820115 4.616593 4.274847 1.107598 2.103539 2.536997 3.754519 4.018557 2.802056 2.980117 5.456482 5.181379 4.716240 5.018532 1.781484 0.000000 4.8934383 1.1235452 0.9686130 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2422 LenP2D= 9014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.45D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -327.422318785947 -327.451612566878 -0.029293780931 -327.565584207371 -0.113971640493 -327.116589737298 0.448994470073 -327.555836004533 -0.439246267235 -327.612913300888 -0.057077296356 -327.613060494090 -0.000147193202 -327.613090247310 -0.000029753220 -327.613094364875 -0.000004117565 -327.613144848847 -0.000050483972 -327.613144908540 -0.000000059692 -327.613144893260 0.000000015280 -327.613144912392 -0.000000019132 -327.613144913860 -0.000000001469 -327.613144913886 -0.000000000026 -327.613144913888 -0.000000000001 -327.613144914 16 3.263744282777e+02 -1.475041377220e+03 4.637731598155e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14800660. IVT= 51024 IEndB= 51024 NGot= 939524096 MDV= 925673442 LenX= 925673442 LenY= 925662597 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44229578e+00 7.88313480e-01 -2.34368571e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.057836837 -0.043628952 0.014938525 0.000972328 -0.001569617 -0.003593792 -0.003709603 -0.010991748 0.000690785 0.001267013 0.010686077 0.002595946 0.006674977 -0.014049047 0.000416366 0.014449982 0.005554242 0.003414349 -0.009090985 0.001919066 0.003464285 0.050819276 0.044521847 -0.015848596 -0.001395122 -0.000027720 0.005721325 -0.003827102 0.002106013 -0.006347370 -0.005676471 -0.004150913 0.000085305 0.000185058 0.007264368 0.002272201 -0.003161558 0.002412459 -0.006671326 0.003198011 -0.004757605 -0.003099800 0.000987733 -0.004995650 0.003694139 0.003720086 0.002056398 0.004750893 0.005893160 0.001932425 -0.002198153 0.000652407 -0.000563354 -0.006729902 -0.004122352 0.006281713 0.002444820 0.057836837 0.014320657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -327.620155556875 -327.620353335231 -0.000197778356 -327.620356119325 -0.000002784094 -327.620356418861 -0.000000299536 -327.620356660825 -0.000000241964 -327.620327852494 0.000028808331 -327.620327915821 -0.000000063326 -327.620327915202 0.000000000618 -327.620327917402 -0.000000002200 -327.620327917416 -0.000000000014 -327.620327917442 -0.000000000026 -327.620327917441 0.000000000001 -327.620327917 12 3.257825582468e+02 -1.460788814380e+03 4.570175705776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14799786. IVT= 51024 IEndB= 51024 NGot= 939524096 MDV= 925673442 LenX= 925673442 LenY= 925662597 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= 5253 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 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 -14.009921 -9.946091 -9.944860 -9.920514 -9.902036 -9.897742 -9.896898 -9.895984 -0.833050 -0.773764 -0.709070 -0.645699 -0.622727 -0.517865 -0.514223 -0.464514 -0.438420 -0.427005 -0.411426 -0.372488 -0.362677 -0.329049 -0.306105 -0.302017 -0.300521 -0.293659 -0.289971 -0.282789 -0.279746 -0.277862 -0.010088 -0.005745 0.060034 0.077974 0.094377 0.096772 0.119558 0.119883 0.126493 0.133689 0.147622 0.151488 0.172153 0.178868 0.191413 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-0.06751 0.08425 0.09232 -0.01687 -0.03305 0.04153 0.04713 0.00161 0.04253 0.03121 0.03286 -0.06667 -0.09974 0.03560 -0.18020 0.53144 -0.54031 -0.18546 0.02291 -0.14708 -0.59783 0.25726 -0.04619 -0.68747 0.88405 0.44241 -0.98726 0.23518 -0.10698 -1.18831 -0.31236 -0.27909 -0.16449 -0.41320 0.03896 0.24920 -0.36952 0.04647 0.01916 -0.65439 -0.53083 0.18815 -0.11602 -0.27530 -0.07601 0.97054 -0.16332 0.78498 0.98153 0.18648 -1.60879 1.13956 0.25511 -0.40027 -0.86935 -0.53896 -1.35031 1.22127 0.03093 -0.01320 -1.26807 0.33874 0.75458 -1.13424 -0.73286 0.68109 -0.08259 0.55699 -1.24183 2.17215 1.24387 0.29362 0.01111 -0.96861 0.76221 -0.07581 -0.29872 0.53885 -0.11321 -0.06346 -0.01167 0.03867 -0.08225 0.04499 0.00052 -0.02274 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 10 H 1S 2S 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 18 H 1S 2S 19 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|10 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S 1.16043 0.82963 0.95263 0.74696 0.98036 0.89610 0.83471 0.18542 0.21177 0.22492 1.17438 0.81414 0.72811 0.55097 0.83539 0.85867 0.90630 0.00247 -0.00732 0.15401 1.17432 0.81423 0.72439 0.63842 0.86950 0.87921 0.90435 0.11489 0.14817 0.19479 1.17432 0.81421 0.72419 0.63820 0.84372 0.89320 0.91320 0.07537 0.16853 0.22674 1.17432 0.81427 0.72437 0.62150 0.85257 0.87358 0.92001 0.09290 0.12901 0.22113 1.17433 0.81426 0.72461 0.61867 0.88750 0.83654 0.92132 0.14181 0.07817 0.22822 1.17425 0.81419 0.72844 0.65248 0.84692 0.90595 0.93644 0.06737 0.16297 0.18936 1.17468 0.81377 0.78864 0.33502 0.88928 0.82500 0.78005 0.14637 0.18484 0.21580 0.51555 0.25341 0.51365 0.29379 0.51444 0.24045 0.51537 0.25491 0.51372 0.29066 0.51547 0.27370 0.51590 0.26354 0.51615 0.26075 0.51546 0.27572 0.50425 0.25177 0.50500 0.24142 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C H H H H H H H H H H H -0.022937 -0.017113 -0.462250 -0.471697 -0.423662 -0.425414 -0.478374 -0.153466 0.231038 0.192555 0.245110 0.229718 0.195618 0.210825 0.220566 0.223099 0.208821 0.243980 0.253581 0.00000 1.50287917e+00 7.42962945e-01 -2.61358253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8199 1.8884 -0.6643 4.3127 -64.4549 -48.1617 -47.5729 -5.0970 1.9853 0.0757 -11.0584 5.2348 5.8236 -5.0970 1.9853 0.0757 47.6245 1.0289 -0.5753 -4.9686 13.8380 -7.1483 -3.2535 0.0723 1.1832 -0.6159 -1455.4086 -308.7805 -101.4376 -37.3988 16.0119 6.4757 2.0705 2.2635 -1.5179 -264.2737 -218.5786 -67.9666 5.3054 0.2966 2.1158 0 -327.6203279 3.847E-9 1.752E-4 -8.2216797,3.8919768,4.3297028,-3.7895273,1.47604,0.0562599 C01 [X(C7H11N1)] 1.5028792 0.7429629 -0.2613583 @ 0.000717080 0.000416840 -0.000116352 -0.000183802 0.000210208 0.000055523 -0.000109842 0.000004334 -0.000053105 0.000054421 -0.000024405 -0.000072351 0.000027201 -0.000205275 -0.000077046 0.000159139 0.000126584 0.000022885 0.000004139 -0.000047914 0.000006140 -0.000781544 -0.000346157 0.000049434 0.000040620 -0.000037210 -0.000052419 -0.000013334 -0.000055514 0.000044641 0.000049176 -0.000086752 -0.000057121 0.000028061 0.000004641 -0.000007855 0.000025977 0.000070316 0.000074307 -0.000039264 -0.000097961 0.000119062 0.000009252 -0.000059431 -0.000031562 0.000095174 0.000039770 -0.000040963 -0.000010523 0.000052420 0.000098348 -0.000032204 0.000043543 0.000120039 -0.000039728 -0.000008037 -0.000081605 98.08160000000001 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/CRV:6.2,8.1/rA:19N1CCCCCCC2HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000079809 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/CRV:6.2,8.1/rA:19N1CCCCCCC2HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27776.inp" -scrdir="/scratch/" chk=000079809-Freq.chk nprocshared=4 mem=7GB #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 000079809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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| 0.000772 0.000180 0.115279 0.039727 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.604256e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 350.3683563981 102 236 102 30 30 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/CRV:6.2,8.1/rA:19N1CCCCCCC2HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.569983 0.000000 3.930928 1.549819 0.000000 5.028270 1.550215 2.420577 0.000000 5.405645 2.452678 1.556676 2.494132 0.000000 5.965266 2.451908 2.495261 1.556557 1.570075 0.000000 2.668101 1.551899 2.609221 2.583816 3.869651 3.858494 0.000000 1.194066 2.526118 3.139479 3.901096 4.597367 4.960463 1.474082 0.000000 3.613782 1.109070 2.179805 2.180649 2.805610 2.802845 2.175786 2.757935 0.000000 4.114370 2.178866 1.108904 2.792523 2.202833 3.021318 2.739469 3.312347 3.081271 0.000000 3.497908 2.224334 1.103928 3.410948 2.233076 3.426196 3.024321 3.021804 2.480952 1.783285 0.000000 5.454128 2.227608 3.412970 1.105136 3.426792 2.230626 2.988356 4.323341 2.484989 3.856328 4.305370 0.000000 5.289493 2.180563 2.791292 1.109064 3.015004 2.202215 2.715866 4.124047 3.083367 2.712128 3.853716 1.785741 0.000000 6.114510 3.371219 2.212941 3.267998 1.104335 2.232201 4.638041 5.345590 3.868046 2.402832 2.800064 4.257228 3.496766 0.000000 5.657022 3.001509 2.200771 3.242794 1.105149 2.211671 4.475983 4.995178 2.953124 3.065379 2.424207 3.995888 3.966590 1.775189 0.000000 6.432286 2.993144 3.237301 2.199076 2.211785 1.105311 4.453964 5.480135 2.940267 3.967546 3.986927 2.420297 3.065830 2.961845 2.337620 0.000000 6.867740 3.374458 3.275622 2.214068 2.233277 1.104401 4.629401 5.825113 3.866854 3.513358 4.263188 2.794222 2.405978 2.398305 2.957000 1.775576 0.000000 3.201149 2.186975 2.838747 2.827211 4.096641 4.093007 1.108411 2.107308 3.092993 2.519651 3.391485 3.376874 2.508357 4.646702 4.897649 4.886944 4.648803 0.000000 3.195881 2.195504 3.553832 2.820116 4.616593 4.274847 1.107598 2.103538 2.536997 3.754518 4.018556 2.802057 2.980117 5.456481 5.181379 4.716240 5.018531 1.781484 0.000000 C7H11N 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 98.08160000000001 AuxInfo=1/0/N:5,6,3,4,7,8,2,1/E:(1,2)(3,4)/CRV:6.2,8.1/rA:19N1CCCCCCC2HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 4.8934386 1.1235451 0.9686129 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= 2485 NPrTT= 12447 LenC2= 2422 LenP2D= 9014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.45D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -327.448955154065 -327.465594932240 -0.016639778175 -327.558264156131 -0.092669223892 -327.173329887350 0.384934268781 -327.578803546682 -0.405473659332 -327.620326469189 -0.041522922508 -327.620358144779 -0.000031675590 -327.620383055114 -0.000024910334 -327.620316566540 0.000066488573 -327.620316547122 0.000000019418 -327.620316594856 -0.000000047733 -327.620316643845 -0.000000048989 -327.620316648445 -0.000000004600 -327.620316648496 -0.000000000051 -327.620316648503 -0.000000000007 -327.620316649 15 3.257825831085e+02 -1.460788814447e+03 4.570175582916e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14799958. IVT= 51196 IEndB= 51196 NGot= 939524096 MDV= 925673270 LenX= 925673270 LenY= 925662425 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14798364. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.60D-15 1.67D-09 XBig12= 9.08D+01 3.05D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.60D-15 1.67D-09 XBig12= 7.42D+01 2.10D+00. 57 vectors produced by pass 2 Test12= 3.60D-15 1.67D-09 XBig12= 3.45D-01 7.54D-02. 57 vectors produced by pass 3 Test12= 3.60D-15 1.67D-09 XBig12= 1.26D-04 1.18D-03. 23 vectors produced by pass 4 Test12= 3.60D-15 1.67D-09 XBig12= 1.25D-08 3.97D-05. 3 vectors produced by pass 5 Test12= 3.60D-15 1.67D-09 XBig12= 8.58D-13 1.02D-07. 1 vectors produced by pass 6 Test12= 3.60D-15 1.67D-09 XBig12= 2.26D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 255 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.787 -6.355 71.841 1.714 -1.476 59.742 139.737 -23.737 119.226 8.440 -6.537 102.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT405.400S 2017-06-12T04:54:27.000+02:00 -14.00992 -9.94609 -9.94486 -9.92051 -9.90203 -9.89774 -9.89690 -9.89598 -0.83305 -0.77376 -0.70907 -0.64570 -0.62273 -0.51786 -0.51422 -0.46451 -0.43842 -0.42700 -0.41142 -0.37249 -0.36268 -0.32905 -0.30611 -0.30202 -0.30052 -0.29366 -0.28997 -0.28279 -0.27975 -0.27786 -0.01009 -0.00574 0.06003 0.07798 0.09438 0.09677 0.11956 0.11988 0.12649 0.13369 0.14762 0.15149 0.17215 0.17887 0.19141 0.19995 0.21559 0.23619 0.24476 0.25494 0.26178 0.26955 0.28053 0.28939 0.29941 0.32085 0.33397 0.35088 0.35351 0.36540 0.37770 0.39376 0.42361 0.44195 0.44558 0.45972 0.46041 0.48744 0.51866 0.54313 0.56923 0.62816 0.65618 0.67514 0.71540 0.82600 0.86231 0.92962 0.94949 0.95519 0.98286 1.00151 1.01624 1.05515 1.08945 1.11613 1.12065 1.14378 1.16420 1.25703 1.27401 1.31316 1.40581 1.49917 22.41583 22.53376 22.59067 22.60214 22.64528 22.65801 22.68192 31.48915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C H H H H H H H H H H H -0.022924 -0.017079 -0.462320 -0.471678 -0.423641 -0.425417 -0.478317 -0.153487 0.231016 0.192584 0.245114 0.229714 0.195601 0.210819 0.220559 0.223100 0.208819 0.243968 0.253568 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.022924 0.213937 -0.024622 -0.046362 0.007737 0.006502 0.019220 -0.153487 0.00000 1.47804750e+00 -7.90376733e-01 2.64216407e-01 9.17872531e+01 -6.35459882e+00 7.18409103e+01 1.71405577e+00 -1.47596163e+00 5.97424938e+01 -22.2345 -13.1446 -0.0005 0.0004 0.0007 6.7390 19.0159 72.7004 107.6197 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 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 6.0351 72.6585 107.5812 176.9587 289.3324 372.6856 398.9151 443.8536 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