Gaussian 09 GINC-KIMIK2063 CBGUSER 000228433 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 120.0624 0 1 AuxInfo=1/0/N:9,5,7,4,6,8,2,3,1/CRV:5.3,6.3,7.1,8.1/rA:17OO1O1CCC3CC3CHHHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5396.inp" -scrdir="/scratch/" chk=000228433.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000228433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 4 4 4 4 5 5 5 6 7 7 9 9 9 7 8 6 8 5 6 8 10 9 11 12 7 13 14 15 16 17 1.4498 1.4026 1.1975 1.196 1.5363 1.5242 1.5177 1.1214 1.5236 1.1114 1.1112 1.5283 1.1044 1.1045 1.0979 1.0962 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 8 4 4 4 9 9 11 2 2 4 1 1 1 6 6 13 1 1 3 5 5 5 15 15 16 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 8 10 8 10 10 9 11 12 11 12 12 4 7 7 6 13 14 13 14 14 3 4 4 15 16 17 16 17 17 111.3289 112.3795 112.0606 108.776 104.8066 109.4653 109.2616 113.2886 108.6151 108.5651 109.8301 109.9432 106.351 127.5589 125.5721 106.8649 106.9344 106.427 106.5473 113.4269 113.176 109.822 118.128 110.0576 131.8091 112.1689 112.2771 110.785 107.7861 106.6824 106.8283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 6 6 6 8 8 8 10 10 10 5 5 8 8 10 10 5 5 6 6 10 10 4 4 4 11 11 11 12 12 12 2 2 2 4 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 6 13 14 3 4 9 11 12 9 11 12 9 11 12 2 7 2 7 2 7 1 3 1 3 1 3 15 16 17 15 16 17 15 16 17 1 13 14 1 13 14 -0.8924 -122.4297 120.4152 179.862 0.6004 -58.9664 178.7105 63.4651 58.7483 -63.5747 -178.8201 179.6602 57.3372 -57.9082 -59.2459 121.4601 178.8182 -0.4758 61.7326 -117.5615 -122.1945 58.6791 -0.0504 -179.1768 117.1748 -61.9516 -59.0104 62.5484 -178.1026 62.6342 -175.807 -56.458 179.327 -59.1142 60.2348 -178.4856 -61.4787 64.5011 0.8264 117.8333 -116.1869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 102 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= 2485 NPrTT= 12774 LenC2= 2424 LenP2D= 9120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.16D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00285 0.00455 0.00866 0.01860 0.02842 0.03523 0.04090 0.04587 0.04836 0.05457 0.05638 0.05679 0.06460 0.07361 0.08374 0.11280 0.11762 0.12339 0.15399 0.15841 0.16002 0.16006 0.20204 0.21922 0.22429 0.24913 0.25707 0.26773 0.28516 0.29470 0.30368 0.31268 0.32439 0.32468 0.32645 0.33194 0.33248 0.33879 0.34041 0.34832 0.39181 0.42827 0.83949 1.06123 RFO step: Lambda=-1.82374462D-07. 1 2 0.00052358 0.00000020 0.00000574 0.00000574 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 A26 A27 A28 A29 A30 A31 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 2.80126 2.69341 2.36123 2.33760 2.93893 2.88733 2.89791 2.09837 2.91558 2.08869 2.08916 2.90343 2.08756 2.08610 2.08871 2.08936 2.08649 1.93303 2.00183 1.98309 1.88032 1.82630 1.88895 1.87820 1.98438 1.87714 1.87701 1.91831 1.92198 1.88162 2.22006 2.17894 1.88414 1.85524 1.90229 1.90036 1.94824 1.94781 1.90830 2.11546 1.92130 2.24643 1.94459 1.94845 1.92232 1.89569 1.87562 1.87433 0.01971 -2.08245 2.12032 -3.09951 0.03963 -1.05512 3.09997 1.07755 1.04476 -1.08333 -3.10575 3.12376 0.99567 -1.02675 -0.85566 2.27611 -3.04025 0.09151 1.24387 -1.90754 -2.27807 0.86083 -0.08169 3.05721 1.92490 -1.21937 -1.04346 1.07943 -3.12317 1.06165 -3.09864 -1.01806 3.13212 -1.02818 1.05241 3.06108 -1.14989 0.99144 -0.07097 2.00123 -2.14062 -0.00022 0.00012 0.00000 0.00003 -0.00006 0.00005 -0.00009 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00001 -0.00005 -0.00003 0.00008 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00059 0.00023 -0.00010 0.00006 -0.00039 0.00043 -0.00011 0.00000 0.00002 0.00000 0.00005 0.00011 0.00002 0.00005 -0.00001 -0.00001 -0.00005 0.00001 -0.00005 0.00022 0.00056 -0.00020 -0.00043 -0.00018 0.00008 0.00018 0.00009 -0.00016 -0.00006 -0.00013 -0.00013 0.00023 -0.00011 0.00012 0.00024 0.00019 -0.00032 -0.00024 0.00003 -0.00019 0.00007 0.00012 0.00000 -0.00005 -0.00001 -0.00004 0.00008 0.00002 -0.00013 0.00005 -0.00024 0.00027 0.00008 -0.00037 -0.00034 -0.00033 -0.00048 -0.00046 -0.00044 -0.00019 -0.00017 -0.00015 0.00084 0.00001 0.00073 -0.00010 0.00120 0.00037 0.00007 -0.00014 0.00001 -0.00020 -0.00063 -0.00084 0.00005 -0.00004 -0.00005 0.00021 0.00012 0.00011 -0.00008 -0.00017 -0.00018 -0.00067 -0.00048 -0.00085 0.00013 0.00033 -0.00004 -0.00031 0.00019 0.00002 -0.00002 -0.00006 0.00001 -0.00013 0.00005 0.00005 0.00004 -0.00005 -0.00011 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00010 -0.00004 0.00008 -0.00011 0.00004 0.00001 0.00004 -0.00012 0.00018 -0.00019 0.00014 -0.00006 0.00006 0.00001 0.00003 -0.00003 0.00000 0.00013 0.00016 -0.00002 -0.00011 -0.00015 -0.00008 -0.00017 0.00026 -0.00005 0.00008 -0.00016 0.00005 0.00004 0.00004 -0.00002 -0.00007 -0.00006 0.00012 0.00044 0.00036 0.00013 0.00006 0.00044 0.00021 0.00014 0.00045 0.00023 0.00016 0.00049 0.00073 0.00040 0.00064 0.00033 0.00057 -0.00068 -0.00033 -0.00066 -0.00031 -0.00062 -0.00027 -0.00023 -0.00015 -0.00015 0.00002 0.00009 0.00010 0.00014 0.00022 0.00022 -0.00016 -0.00001 -0.00030 -0.00040 -0.00025 -0.00054 -0.00090 0.00041 -0.00008 0.00003 -0.00045 0.00044 -0.00023 0.00005 0.00007 0.00005 0.00000 0.00000 0.00004 0.00006 -0.00005 0.00000 -0.00004 0.00012 -0.00010 0.00029 0.00045 -0.00013 -0.00042 -0.00014 -0.00004 0.00035 -0.00010 -0.00002 -0.00012 -0.00006 -0.00014 0.00024 -0.00011 0.00014 0.00037 0.00035 -0.00034 -0.00035 -0.00012 -0.00028 -0.00008 0.00037 -0.00006 0.00003 -0.00016 0.00001 0.00013 0.00007 -0.00015 -0.00003 -0.00030 0.00039 0.00052 -0.00001 -0.00021 -0.00027 -0.00004 -0.00024 -0.00030 0.00026 0.00006 0.00001 0.00133 0.00074 0.00113 0.00054 0.00154 0.00095 -0.00061 -0.00047 -0.00065 -0.00051 -0.00125 -0.00111 -0.00018 -0.00019 -0.00020 0.00023 0.00022 0.00021 0.00006 0.00006 0.00005 -0.00084 -0.00049 -0.00116 -0.00026 0.00008 -0.00058 2.80036 2.69382 2.36115 2.33764 2.93848 2.88777 2.89768 2.09842 2.91566 2.08873 2.08916 2.90342 2.08760 2.08617 2.08866 2.08936 2.08646 1.93316 2.00173 1.98338 1.88077 1.82616 1.88853 1.87806 1.98434 1.87749 1.87691 1.91829 1.92186 1.88156 2.21992 2.17919 1.88403 1.85538 1.90266 1.90071 1.94790 1.94745 1.90817 2.11518 1.92121 2.24679 1.94453 1.94848 1.92215 1.89570 1.87575 1.87440 0.01956 -2.08248 2.12002 -3.09912 0.04015 -1.05514 3.09975 1.07728 1.04472 -1.08358 -3.10605 3.12402 0.99573 -1.02675 -0.85433 2.27685 -3.03913 0.09205 1.24541 -1.90660 -2.27868 0.86037 -0.08234 3.05671 1.92365 -1.22048 -1.04364 1.07924 -3.12337 1.06188 -3.09842 -1.01785 3.13218 -1.02812 1.05245 3.06024 -1.15039 0.99028 -0.07124 2.00132 -2.14120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000033 0.002517 0.000524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.959737e-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 4 4 4 4 5 5 5 6 7 7 9 9 9 7 8 6 8 5 6 8 10 9 11 12 7 13 14 15 16 17 1.4824 1.4253 1.2495 1.237 1.5552 1.5279 1.5335 1.1104 1.5429 1.1053 1.1055 1.5364 1.1047 1.1039 1.1053 1.1056 1.1041 -DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 5 6 6 8 4 4 4 9 9 11 2 2 4 1 1 1 6 6 13 1 1 3 5 5 5 15 15 16 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 8 6 8 10 8 10 10 9 11 12 11 12 12 4 7 7 6 13 14 13 14 14 3 4 4 15 16 17 16 17 17 110.7545 114.6965 113.6228 107.7344 104.6392 108.2288 107.6129 113.6964 107.552 107.5446 109.9109 110.1214 107.8089 127.1999 124.8443 107.9532 106.2973 108.9931 108.8826 111.626 111.6012 109.3374 121.2069 110.0822 128.7107 111.4165 111.6381 110.1406 108.6148 107.465 107.3914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 8 7 7 6 6 6 8 8 8 10 10 10 5 5 8 8 10 10 5 5 6 6 10 10 4 4 4 11 11 11 12 12 12 2 2 2 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 6 13 14 3 4 9 11 12 9 11 12 9 11 12 2 7 2 7 2 7 1 3 1 3 1 3 15 16 17 15 16 17 15 16 17 1 13 14 1 13 1.1294 -119.3158 121.4854 -177.5891 2.2706 -60.4541 177.6149 61.7389 59.8606 -62.0703 -177.9464 178.9784 57.0475 -58.8286 -49.0256 130.4115 -174.1937 5.2433 71.2687 -109.2942 -130.524 49.3222 -4.6807 175.1655 110.2888 -69.865 -59.7856 61.847 -178.9443 60.8282 -177.5392 -58.3305 179.4572 -58.9102 60.2985 175.3871 -65.8841 56.8054 -4.0665 114.6623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:9,5,7,4,6,8,2,3,1/CRV:5.3,6.3,7.1,8.1/rA:17OO1O1CCC3CC3CHHHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.546995 0.000000 2.231494 4.743974 0.000000 2.393968 2.445952 2.480780 0.000000 3.520963 3.098536 3.141121 1.536339 0.000000 2.393402 1.197545 3.592789 1.524213 2.542975 0.000000 1.449771 2.428842 3.464702 2.451660 3.583528 1.528321 0.000000 1.402620 3.580538 1.196022 1.517737 2.532868 2.410215 2.355508 0.000000 3.644534 3.598386 3.608717 2.555859 1.523557 3.050288 3.683565 3.038382 0.000000 3.121124 2.823869 2.870031 1.121390 2.174145 2.172533 3.189000 2.164242 3.507897 0.000000 4.041104 4.117872 2.982106 2.164617 1.111379 3.488818 4.413378 2.797585 2.169147 2.470065 0.000000 4.370949 2.922152 4.165622 2.163812 1.111172 2.805817 4.135883 3.478964 2.170439 2.472999 1.779097 0.000000 2.055990 2.851354 4.102519 3.215752 4.521308 2.213046 1.104395 3.078437 4.766670 3.678410 5.312375 4.985420 0.000000 2.057665 2.863928 4.094095 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13241 0.85923 0.95812 0.87172 1.03540 1.16838 1.21932 0.20923 0.33807 0.40039 1.13247 0.85917 0.98010 0.82825 1.12081 1.20496 1.07654 0.19404 0.37729 0.34567 1.13246 0.85918 0.97887 0.82279 1.09440 1.21005 1.10363 0.18261 0.40652 0.36856 1.17421 0.81408 0.72507 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AuxInfo=1/0/N:9,5,7,4,6,8,2,3,1/CRV:5.3,6.3,7.1,8.1/rA:17OO1O1CCC3CC3CHHHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.618546 0.000000 2.321348 4.826398 0.000000 2.425716 2.490842 2.500903 0.000000 3.647309 3.121877 3.123430 1.555214 0.000000 2.415837 1.249510 3.635179 1.527907 2.595923 0.000000 1.482364 2.472976 3.561937 2.478369 3.720179 1.536428 0.000000 1.425290 3.641994 1.237006 1.533510 2.584897 2.422907 2.392960 0.000000 3.870923 3.616582 3.595653 2.593793 1.542861 3.147282 3.941539 3.124019 0.000000 3.075550 2.889529 2.886964 1.110412 2.168817 2.151500 3.128015 2.148294 3.524238 0.000000 4.128217 4.137888 2.923611 2.162666 1.105286 3.513693 4.508079 2.821836 2.182564 2.444413 0.000000 4.458758 2.916715 4.144388 2.162751 1.105538 2.835035 4.228029 3.508595 2.185449 2.456399 1.786424 0.000000 2.117460 2.882315 4.229081 3.200447 4.594428 2.198181 1.104690 3.120728 4.991254 3.546161 5.337049 4.994346 0.000000 2.115472 2.830339 4.220754 3.256106 4.205124 2.197285 1.103919 3.133548 4.028019 4.070433 5.079446 4.703795 1.801831 0.000000 3.490324 4.249643 3.045477 2.867836 2.201698 3.515762 3.907615 2.810149 1.105296 3.859295 2.547947 3.112301 4.989927 3.938151 0.000000 3.907198 3.088977 4.252796 2.887347 2.204746 2.861851 3.612217 3.524841 1.105642 3.882735 3.112088 2.542633 4.651911 3.471473 1.795633 0.000000 4.953734 4.455991 4.415752 3.542198 2.184637 4.155881 5.034853 4.121063 1.104125 4.340464 2.512141 2.528090 6.078011 5.075054 1.781376 1.780816 0.000000 1.9185149 1.7345242 1.1054593 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= 106 106 106 106 106 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 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= 12774 LenC2= 2422 LenP2D= 9068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.37D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -458.294501137413 -458.359318423974 -0.064817286561 -458.435806396483 -0.076487972509 -457.976430637793 0.459375758690 -458.491061411826 -0.514630774033 -458.524954379555 -0.033892967729 -458.529822342925 -0.004867963370 -458.530216918441 -0.000394575517 -458.530241250549 -0.000024332107 -458.530243552856 -0.000002302308 -458.530287348514 -0.000043795657 -458.530287461891 -0.000000113377 -458.530287415763 0.000000046128 -458.530287479136 -0.000000063373 -458.530287481758 -0.000000002622 -458.530287481802 -0.000000000044 -458.530287481832 -0.000000000029 -458.530287481823 0.000000000009 -458.530287482 18 4.570289236602e+02 -1.996365679507e+03 6.191085683981e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17085679. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.64151934e-01 3.27896631e-01 6.03542964e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004252058 -0.008555220 0.006533720 0.078178063 0.019662907 -0.011577791 -0.068120848 0.019724785 -0.014209442 0.000262108 0.001317219 -0.013797692 -0.000783416 0.014505782 -0.009581552 -0.068658790 -0.020410987 0.008607731 0.004285968 -0.013078292 0.009460528 0.045819508 -0.012383108 0.004553907 -0.001685969 0.003555397 0.007258552 -0.000352750 -0.000017316 0.008062347 0.001996402 -0.002614792 0.001168481 -0.001658056 -0.002669205 0.000890028 0.006829290 0.001697100 0.000258977 0.006734752 0.000454196 -0.001167056 -0.004426951 -0.002681133 0.001179172 0.005827913 -0.002337914 0.002135125 0.000004834 0.003830580 0.000224966 0.078178063 0.020092722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -458.540145353912 -458.540408825106 -0.000263471194 -458.540403213315 0.000005611791 -458.540411587544 -0.000008374229 -458.540412246097 -0.000000658554 -458.540468699876 -0.000056453779 -458.540468668851 0.000000031025 -458.540468763196 -0.000000094344 -458.540468806199 -0.000000043004 -458.540468809927 -0.000000003727 -458.540468810133 -0.000000000207 -458.540468810171 -0.000000000038 -458.540468810172 0.000000000000 -458.540468810 13 4.564646964084e+02 -1.979791147149e+03 6.112148072905e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17084627. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.825644 -18.797515 -18.780292 -10.047491 -10.028528 -9.987365 -9.953881 -9.926844 -9.900053 -1.026163 -0.993346 -0.960991 -0.767002 -0.701530 -0.675833 -0.588341 -0.529521 -0.526301 -0.483198 -0.460838 -0.430702 -0.420235 -0.405464 -0.395487 -0.383909 -0.374529 -0.354186 -0.345942 -0.323670 -0.319845 -0.316552 -0.272702 -0.257217 -0.228584 -0.106335 -0.064942 0.019964 0.072192 0.083537 0.087900 0.100887 0.119618 0.131429 0.140598 0.145970 0.161045 0.165466 0.175710 0.184206 0.192935 0.205524 0.214183 0.229320 0.254200 0.268223 0.276942 0.298344 0.305934 0.328379 0.349666 0.360982 0.374162 0.384743 0.391558 0.424177 0.437530 0.447687 0.462949 0.487182 0.498584 0.516823 0.612868 0.650162 0.718503 0.747917 0.764705 0.771323 0.809904 0.823813 0.837942 0.854891 0.855470 0.899450 0.964096 1.008278 1.050450 1.056618 1.077395 1.090181 1.112228 1.148751 1.186943 1.258984 1.351374 1.626279 1.656770 1.714982 22.334097 22.431773 22.516237 22.565869 22.605493 22.630707 41.470498 41.502624 41.533896 29.116001 29.116743 29.116764 15.956752 15.955662 15.956461 15.954941 15.958685 15.957294 2.454267 2.683325 2.750051 1.563107 1.737525 1.522552 1.470250 1.671130 1.783597 1.158822 1.345707 1.158294 1.691912 2.067649 1.366336 2.039315 1.804631 1.555430 1.889613 1.550601 1.442493 1.342934 2.361887 2.357903 2.373715 1.992625 2.309566 2.110856 1.327915 1.416559 1.134386 1.730481 1.502894 1.527831 1.224441 1.271279 1.308773 1.524932 1.522711 1.469693 1.303213 1.417217 1.531178 1.660881 1.588086 1.872812 1.542113 1.923258 1.484226 1.629169 2.099055 1.915898 1.732112 1.967425 1.908851 1.932265 1.955724 2.017851 2.962677 2.119073 2.037054 3.165244 2.348952 2.495212 2.506271 2.431708 2.598927 2.791375 2.655397 2.806300 2.748205 2.745179 2.816727 3.014041 3.038657 3.054214 2.626029 2.881194 2.685138 2.645248 2.734346 2.738699 2.691025 2.688603 2.742686 5.050626 5.136431 5.336808 57.414117 57.405416 57.400586 57.397155 57.394443 57.372388 105.849227 105.843289 105.841020 4.564646964084D+02 PT569S Sat Jan 6 17:38:36 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C H H H H H H H H -0.192291 -0.119288 -0.159068 -0.320276 -0.388047 0.121542 -0.405496 0.178396 -0.700078 0.292445 0.238196 0.235346 0.263689 0.257385 0.240251 0.223715 0.233579 0.00000 -9.98736 -9.95388 -9.92684 -9.90005 -1.02616 -0.99335 -0.96099 -0.76700 -0.70153 -0.67583 -0.58834 -0.52952 -0.52630 -0.48320 -0.46084 -0.43070 -0.42024 -0.40546 -0.39549 -0.38391 -0.37453 -0.35419 -0.34594 -0.32367 -0.31984 -0.31655 -0.27270 -0.25722 -0.22858 -0.10633 -0.06494 0.01996 0.07219 0.08354 0.08790 0.10089 0.11962 0.13143 0.14060 0.14597 0.16104 0.16547 0.17571 0.18421 0.19294 0.20552 0.21418 0.22932 0.25420 0.26822 0.27694 0.29834 0.30593 0.32838 0.34967 0.36098 0.37416 0.38474 0.39156 0.42418 0.43753 0.44769 0.46295 0.48718 0.49858 0.51682 0.61287 0.65016 0.71850 0.74792 0.76471 0.77132 0.80990 0.82381 0.83794 0.85489 0.85547 0.89945 0.96410 1.00828 1.05045 1.05662 1.07740 1.09018 1.11223 1.14875 1.18694 1.25898 1.35137 1.62628 1.65677 1.71498 22.33410 22.43177 22.51624 22.56587 22.60549 22.63071 41.47050 41.50262 41.53390 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 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 -18.82564 -18.79751 -18.78029 -10.04749 -10.02853 -9.98736 -9.95388 -9.92684 -9.90005 -1.02616 -0.99335 -0.96099 -0.76700 -0.70153 -0.67583 -0.58834 -0.52952 -0.52630 -0.48320 -0.46084 -0.43070 -0.42024 -0.40546 -0.39549 -0.38391 -0.37453 -0.35419 -0.34594 -0.32367 -0.31984 -0.31655 -0.27270 -0.25722 -0.22858 -0.10633 -0.06494 0.01996 0.07219 0.08354 0.08790 0.10089 0.11962 0.13143 0.14060 0.14597 0.16104 0.16547 0.17571 0.18421 0.19294 0.20552 0.21418 0.22932 0.25420 0.26822 0.27694 0.29834 0.30593 0.32838 0.34967 0.36098 0.37416 0.38474 0.39156 0.42418 0.43753 0.44769 0.46295 0.48718 0.49858 0.51682 0.61287 0.65016 0.71850 0.74792 0.76471 0.77132 0.80990 0.82381 0.83794 0.85489 0.85547 0.89945 0.96410 1.00828 1.05045 1.05662 1.07740 1.09018 1.11223 1.14875 1.18694 1.25898 1.35137 1.62628 1.65677 1.71498 22.33410 22.43177 22.51624 22.56587 22.60549 22.63071 41.47050 41.50262 41.53390 0.58054 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09417 0.01032 0.07797 0.03147 0.03480 -0.00690 0.02013 -0.01081 -0.02561 0.00291 -0.00545 -0.00850 0.02090 -0.00068 -0.01115 -0.00264 0.00363 0.00468 0.03594 -0.01702 -0.00179 -0.01531 -0.00075 -0.01367 0.00181 0.00064 -0.00198 -0.05623 -0.00168 -0.01299 -0.00822 0.01849 0.02104 0.00468 -0.00279 0.00628 0.00164 0.00524 -0.00395 0.00953 -0.00823 -0.00782 0.01268 0.00076 -0.01196 0.01847 -0.00884 0.00945 0.00733 0.00687 -0.01315 0.00450 -0.00220 -0.00214 -0.01287 0.00263 0.00033 -0.01167 -0.00083 0.00271 -0.00577 0.00063 0.01176 0.00012 -0.00583 -0.01624 0.00195 -0.01451 -0.00993 0.00094 0.00050 0.00439 0.00000 -0.00377 0.00355 -0.00545 0.00991 0.00201 0.00284 0.01664 0.01150 0.01007 0.02752 -0.00927 -0.00397 0.07148 -0.07156 -0.10732 -0.00098 0.00151 -0.00009 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13248 0.85919 0.96112 0.88598 1.02119 1.14643 1.22584 0.22408 0.33059 0.41892 1.13257 0.85909 0.98298 0.85617 1.08663 1.22905 1.04443 0.21737 0.39729 0.35681 1.13255 0.85911 0.98210 0.84774 1.07611 1.21479 1.08016 0.20475 0.41667 0.37686 1.17424 0.81407 0.72658 0.61396 0.85337 0.88754 0.92287 0.04019 0.07133 0.19804 1.17431 0.81428 0.72658 0.63754 0.94925 0.81736 0.88431 0.19883 0.09540 0.07866 1.17468 0.81387 0.79632 0.35539 0.88186 0.85100 0.71202 0.05013 0.08064 0.14990 1.17438 0.81413 0.74947 0.64502 0.68921 0.94507 0.97498 0.04795 0.13694 0.20736 1.17467 0.81395 0.80384 0.27275 0.90216 0.78298 0.74233 0.04971 0.11408 0.14283 1.17423 0.81439 0.72285 0.69663 0.92813 0.92746 0.85674 0.21754 0.22656 0.12313 0.50014 0.20709 0.51061 0.25364 0.51078 0.25524 0.50528 0.23188 0.50531 0.23155 0.50966 0.25525 0.51055 0.26664 0.50986 0.26153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C H H H H H H H H -0.205814 -0.162385 -0.190828 -0.302197 -0.376502 0.134192 -0.384510 0.200702 -0.687643 0.292777 0.235744 0.233981 0.262846 0.263132 0.235086 0.222807 0.228615 0.00000 7.58974582e-01 1.69999012e-01 -7.51816341e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9291 0.4321 -0.1911 1.9861 -70.6542 -48.4358 -49.2186 -5.4764 1.4176 0.4303 -14.5513 7.6671 6.8843 -5.4764 1.4176 0.4303 -3.2456 -5.6100 -12.1136 9.3221 -1.4381 2.3584 1.4011 -3.8435 -4.0792 -2.8248 -719.8322 -596.6660 -186.5305 -0.2504 -4.3460 -18.3256 -5.8999 -0.1539 -17.5810 -200.7186 -127.3118 -133.7502 -3.0656 3.3676 -1.9164 0 -458.5404688 7.196E-9 7.44E-5 -10.8185412,5.7002689,5.1182723,-4.0715896,1.0539171,0.3199217 C01 [X(C6H8O3)] 0.7589746 0.169999 -0.0751816 @ 0.000261048 -0.000099702 0.000056276 -0.000007931 0.000022664 0.000021668 -0.000044621 -0.000039820 0.000021685 -0.000098442 0.000062503 0.000043215 -0.000008588 -0.000057756 -0.000029763 0.000070226 -0.000108158 -0.000004961 -0.000312646 0.000023022 0.000003872 0.000062096 0.000193841 -0.000106418 -0.000006112 0.000004678 0.000046090 0.000016725 -0.000031587 -0.000006780 -0.000004765 0.000014513 -0.000007218 0.000006608 -0.000017867 -0.000001816 0.000029916 0.000009462 0.000006865 0.000028841 0.000015853 0.000018590 0.000014751 0.000006887 -0.000022927 -0.000008921 0.000006469 -0.000008462 0.000001814 -0.000004999 -0.000029916 120.0624 AuxInfo=1/0/N:9,5,7,4,6,8,2,3,1/CRV:5.3,6.3,7.1,8.1/rA:17OO1O1CCC3CC3CHHHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000228433 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:9,5,7,4,6,8,2,3,1/CRV:5.3,6.3,7.1,8.1/rA:17OO1O1CCC3CC3CHHHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15778.inp" -scrdir="/scratch/" chk=000228433-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 000228433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000390 0.000087 0.017710 0.006425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.549044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 453.5711871168 106 248 106 34 34 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 0 120.0624 AuxInfo=1/0/N:9,5,7,4,6,8,2,3,1/CRV:5.3,6.3,7.1,8.1/rA:17OO1O1CCC3CC3CHHHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.618547 0.000000 2.321348 4.826398 0.000000 2.425716 2.490841 2.500904 0.000000 3.647309 3.121877 3.123430 1.555214 0.000000 2.415837 1.249510 3.635179 1.527906 2.595924 0.000000 1.482364 2.472976 3.561937 2.478368 3.720179 1.536428 0.000000 1.425289 3.641994 1.237007 1.533510 2.584897 2.422907 2.392959 0.000000 3.870923 3.616582 3.595653 2.593793 1.542861 3.147282 3.941538 3.124019 0.000000 3.075550 2.889529 2.886965 1.110412 2.168817 2.151500 3.128015 2.148295 3.524238 0.000000 4.128217 4.137888 2.923611 2.162667 1.105286 3.513694 4.508079 2.821837 2.182564 2.444414 0.000000 4.458758 2.916715 4.144388 2.162751 1.105538 2.835036 4.228029 3.508595 2.185449 2.456399 1.786424 0.000000 2.117460 2.882315 4.229081 3.200446 4.594427 2.198180 1.104689 3.120727 4.991253 3.546161 5.337049 4.994346 0.000000 2.115473 2.830339 4.220754 3.256106 4.205124 2.197285 1.103920 3.133547 4.028019 4.070434 5.079447 4.703796 1.801831 0.000000 3.490324 4.249642 3.045478 2.867836 2.201697 3.515762 3.907614 2.810149 1.105295 3.859295 2.547947 3.112300 4.989926 3.938151 0.000000 3.907198 3.088977 4.252797 2.887347 2.204746 2.861851 3.612217 3.524841 1.105642 3.882735 3.112088 2.542633 4.651910 3.471474 1.795633 0.000000 4.953734 4.455991 4.415751 3.542198 2.184636 4.155881 5.034853 4.121063 1.104125 4.340464 2.512140 2.528090 6.078011 5.075054 1.781375 1.780816 0.000000 C6H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:9,5,7,4,6,8,2,3,1/CRV:5.3,6.3,7.1,8.1/rA:17OO1O1CCC3CC3CHHHHHHHH/rB:;;;s4;s2s4;s1s6;s1s3s4;s5;s4;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;; 1.9185152 1.7345242 1.1054592 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= 12774 LenC2= 2422 LenP2D= 9068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.37D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -458.297493620277 -458.351043748184 -0.053550127907 -458.428038697605 -0.076994949421 -457.915066739720 0.512971957885 -458.501966665586 -0.586899925866 -458.525925690004 -0.023959024418 -458.539793443557 -0.013867753554 -458.540418584554 -0.000625140997 -458.540441994143 -0.000023409589 -458.540475643986 -0.000033649843 -458.540475059772 0.000000584213 -458.540475794041 -0.000000734269 -458.540475791389 0.000000002652 -458.540475796863 -0.000000005474 -458.540475797936 -0.000000001073 -458.540475797950 -0.000000000015 -458.540475797957 -0.000000000006 -458.540475798 17 4.564647006086e+02 -1.979791212719e+03 6.112148491956e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17084803. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17079884. 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= 5671 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= 4.53D-15 1.85D-09 XBig12= 9.32D+01 5.45D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.53D-15 1.85D-09 XBig12= 5.60D+01 2.63D+00. 51 vectors produced by pass 2 Test12= 4.53D-15 1.85D-09 XBig12= 1.73D-01 7.09D-02. 51 vectors produced by pass 3 Test12= 4.53D-15 1.85D-09 XBig12= 1.17D-04 1.32D-03. 31 vectors produced by pass 4 Test12= 4.53D-15 1.85D-09 XBig12= 1.70D-08 1.69D-05. 4 vectors produced by pass 5 Test12= 4.53D-15 1.85D-09 XBig12= 1.53D-12 1.22D-07. 1 vectors produced by pass 6 Test12= 4.53D-15 1.85D-09 XBig12= 2.55D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 240 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.812 5.177 71.931 -5.683 0.666 55.145 131.684 25.080 135.529 -16.701 2.224 88.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT396.300S Sat Jan 6 17:41:20 2018 -18.82563 -18.79751 -18.78029 -10.04749 -10.02853 -9.98736 -9.95389 -9.92685 -9.90005 -1.02616 -0.99335 -0.96099 -0.76701 -0.70153 -0.67583 -0.58834 -0.52952 -0.52630 -0.48320 -0.46084 -0.43071 -0.42024 -0.40546 -0.39549 -0.38391 -0.37453 -0.35419 -0.34594 -0.32367 -0.31984 -0.31655 -0.27270 -0.25722 -0.22858 -0.10633 -0.06495 0.01998 0.07220 0.08354 0.08790 0.10088 0.11961 0.13146 0.14060 0.14597 0.16107 0.16546 0.17570 0.18422 0.19293 0.20553 0.21419 0.22938 0.25420 0.26826 0.27695 0.29837 0.30592 0.32837 0.34964 0.36099 0.37416 0.38472 0.39157 0.42416 0.43750 0.44766 0.46293 0.48720 0.49857 0.51684 0.61290 0.65017 0.71849 0.74790 0.76470 0.77132 0.80990 0.82381 0.83794 0.85487 0.85547 0.89945 0.96410 1.00829 1.05046 1.05661 1.07741 1.09017 1.11224 1.14875 1.18694 1.25898 1.35136 1.62628 1.65676 1.71499 22.33410 22.43177 22.51624 22.56587 22.60549 22.63070 41.47050 41.50262 41.53390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C H H H H H H H H -0.205897 -0.162380 -0.190803 -0.302234 -0.376542 0.134140 -0.384193 0.200642 -0.687596 0.292782 0.235760 0.233972 0.262797 0.263071 0.235087 0.222799 0.228596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.205897 -0.162380 -0.190803 -0.009452 0.093190 0.134140 0.141675 0.200642 -0.001114 0.00000 -2.58092890e-01 -7.31612910e-01 -9.42644115e-02 7.68123732e+01 5.17739624e+00 7.19308544e+01 -5.68321223e+00 6.65567540e-01 5.51449528e+01 -12.6599 -0.0006 -0.0003 -0.0002 6.3120 16.5499 43.6515 80.1666 154.7536 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 43.4661 80.1083 154.7486 172.3396 173.8805 264.2706 354.8495 398.6311 499.8112 539.5582 563.9129 626.0120 659.7346 753.6270 763.9751 848.9223 900.3006 943.8993 973.3642 1020.2369 1048.4730 1073.7803 1115.4595 1149.6053 1177.5619 1211.8480 1214.7009 1290.9773 1299.2003 1344.5942 1400.6817 1436.2724 1455.7390 1481.6188 1485.5395 1669.6362 1725.3671 2981.4203 2984.4974 3011.9848 3019.6613 3061.1794 3084.8887 3085.8342 3088.3554 5.0648 2.3984 4.2035 2.2130 2.3903 1.4065 7.3761 3.7752 4.2963 7.1865 3.5194 8.3744 5.8321 1.5014 3.2577 2.0890 2.5855 1.7700 9.6652 2.8133 1.6535 3.6370 1.4018 1.2916 2.0390 1.8630 2.1164 1.2417 1.3654 1.3880 1.2136 1.0730 1.0813 1.0502 1.0399 12.2155 12.4972 1.0762 1.0390 1.0614 1.0574 1.1017 1.1008 1.1048 1.1024 0.0056 0.0091 0.0593 0.0387 0.0426 0.0579 0.5472 0.3535 0.6323 1.2327 0.6594 1.9336 1.4956 0.5024 1.1203 0.8870 1.2347 0.9292 5.3952 1.7253 1.0710 2.4707 1.0276 1.0057 1.6659 1.6120 1.8399 1.2193 1.3578 1.4785 1.4028 1.3041 1.3501 1.3584 1.3521 20.0634 21.9193 5.6362 5.4529 5.6735 5.6809 6.0826 6.1719 6.1984 6.1949 9.3472 0.1270 14.2808 1.2675 0.9903 0.6360 10.9219 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