Gaussian 09 GINC-KIMIK2024 CBGUSER 000246988 EM64L-G09RevD.01 29-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 132.07639999999998 0 1 AuxInfo=1/0/N:10,6,9,7,5,8,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCC3C3CCHHHHHHHHHH/rB:;;s3;;s5;s4s5;s2s3s5;s1s6;s7;s5;s6;s6;s9;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7572.inp" -scrdir="/scratch/" chk=000246988.chk nprocshared=4 mem=7GB #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 000246988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 9 9 10 10 10 9 20 8 4 8 16 7 6 7 8 11 9 12 13 10 14 15 17 18 19 1.4309 0.9763 1.2042 1.387 1.4251 1.014 1.3192 1.5249 1.5332 1.5437 1.1168 1.5353 1.1114 1.1077 1.4757 1.1121 1.1028 1.1043 1.1002 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 8 3 6 6 6 7 7 8 5 5 5 9 9 12 4 4 5 2 2 3 1 1 1 6 6 14 7 7 7 17 17 18 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 20 8 16 16 7 7 8 11 8 11 11 9 12 13 12 13 13 5 10 10 3 5 5 6 14 15 14 15 15 17 18 19 18 19 19 110.8793 113.3097 118.5803 128.0561 108.8593 113.2594 112.1788 110.7242 101.2292 110.13 108.9034 111.7443 110.7306 109.6579 108.9441 110.2082 105.3622 112.1408 124.4977 123.3598 124.4595 131.0764 104.4521 109.6592 103.026 109.8642 112.0104 112.5136 109.3477 111.8756 111.6814 111.2586 107.2296 106.8294 107.7066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 8 16 4 4 16 16 3 3 7 7 7 8 8 8 11 11 11 6 6 8 8 11 11 6 6 7 7 11 11 5 5 5 12 12 12 13 13 13 4 4 4 5 5 5 1 1 1 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 4 4 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 14 15 7 7 2 5 2 5 5 10 9 12 13 9 12 13 9 12 13 4 10 4 10 4 10 2 3 2 3 2 3 1 14 15 1 14 15 1 14 15 17 18 19 17 18 19 -68.4557 172.1294 55.6967 0.5829 178.1276 -179.8047 -0.94 2.9337 -178.2016 0.0642 179.6003 177.6789 56.0333 -59.8151 63.8428 -57.8028 -173.6512 -58.048 -179.6936 64.458 -120.8816 59.5762 -0.6001 179.8577 114.5226 -65.0196 -59.3312 121.9106 179.6242 0.866 63.5931 -115.1651 -176.7899 -63.0508 60.6171 -54.1192 59.62 -176.7122 61.0192 174.7584 -61.5738 -7.5612 -127.7674 111.8433 171.9243 51.7181 -68.6712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3105 LenP2D= 11214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.64D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00305 0.00330 0.00619 0.00984 0.01222 0.01400 0.02150 0.03496 0.03613 0.04659 0.04806 0.05138 0.05757 0.06069 0.07335 0.07454 0.07612 0.08423 0.11834 0.12202 0.12922 0.13977 0.15324 0.15556 0.16052 0.16213 0.16940 0.19896 0.22049 0.22236 0.23573 0.24990 0.25318 0.27798 0.28776 0.29979 0.30763 0.31963 0.32455 0.32604 0.32921 0.33204 0.33516 0.33596 0.34300 0.34806 0.37242 0.42380 0.43879 0.46007 0.53548 0.59497 0.87435 RFO step: Lambda=-9.69246390D-08. 1 2 3 0.00128567 0.00000122 0.00000000 0.00000114 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.77681 1.87298 2.37988 2.69076 2.64092 1.92477 2.50789 2.93920 2.87983 2.93157 2.09898 2.91699 2.08921 2.09740 2.83226 2.07837 2.10286 2.08223 2.09150 2.09190 1.90579 2.00471 2.07041 2.20770 1.85779 2.00586 1.97904 1.89037 1.77729 1.92033 1.88630 1.96389 1.92310 1.89285 1.90209 1.90829 1.87130 1.97112 2.11555 2.19651 2.20839 2.26100 1.81377 1.94316 1.83631 1.93996 1.93088 1.92144 1.88990 1.92041 1.94142 1.94316 1.89775 1.89167 1.86767 -1.10379 3.08705 1.04522 0.00826 3.12280 3.12152 -0.01262 0.00947 -3.12467 0.00035 3.14080 -3.05060 1.10599 -0.93733 1.19797 -0.92863 -2.97195 -0.89555 -3.02215 1.21772 -2.15418 0.98862 -0.00743 3.13537 1.98998 -1.15040 -0.95762 2.17621 -3.12253 0.01129 1.13822 -2.01114 -3.13407 -1.09867 0.98955 -0.99559 1.03981 3.12803 1.04471 3.08010 -1.11486 -0.04210 -2.14624 2.05554 3.09819 0.99405 -1.08736 0.00005 -0.00004 0.00005 -0.00004 -0.00008 -0.00002 0.00002 0.00001 0.00001 -0.00009 0.00001 -0.00006 0.00000 -0.00001 -0.00003 0.00002 -0.00005 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00004 -0.00004 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 0.00005 0.00026 -0.00026 -0.00026 -0.00004 0.00001 0.00002 -0.00004 -0.00012 0.00002 -0.00003 -0.00003 -0.00003 0.00005 0.00001 -0.00003 -0.00005 -0.00002 -0.00006 0.00002 0.00002 0.00032 -0.00034 0.00002 -0.00016 0.00010 -0.00005 -0.00009 0.00025 -0.00004 0.00007 0.00004 -0.00011 0.00007 -0.00017 0.00011 -0.00004 0.00001 0.00003 -0.00019 0.00010 0.00009 -0.00020 -0.00004 0.00006 0.00011 0.00016 -0.00011 -0.00001 -0.00011 -0.00009 0.00006 0.00017 -0.00002 -0.00021 -0.00021 -0.00010 -0.00001 0.00010 -0.00011 -0.00001 -0.00024 -0.00014 0.00003 -0.00001 -0.00126 -0.00142 -0.00151 -0.00110 -0.00127 -0.00135 -0.00108 -0.00125 -0.00133 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00007 -0.00018 0.00013 0.00002 -0.00010 -0.00021 -0.00038 -0.00047 -0.00043 -0.00023 -0.00033 -0.00028 -0.00016 -0.00026 -0.00021 0.00098 0.00098 0.00113 0.00094 0.00094 0.00109 0.00006 -0.00009 -0.00006 -0.00002 0.00006 0.00000 0.00002 0.00002 0.00013 -0.00017 -0.00001 -0.00014 0.00001 0.00001 -0.00010 0.00003 -0.00009 0.00002 0.00000 -0.00001 0.00010 0.00004 -0.00005 0.00002 -0.00009 -0.00017 0.00003 -0.00004 -0.00005 0.00012 0.00013 0.00006 0.00001 0.00000 -0.00010 0.00010 -0.00007 0.00006 -0.00012 0.00006 0.00001 -0.00006 0.00004 -0.00008 0.00004 -0.00015 0.00013 0.00004 0.00002 -0.00003 0.00008 -0.00002 -0.00009 0.00000 0.00005 -0.00062 -0.00076 -0.00073 0.00004 0.00016 0.00006 0.00002 -0.00008 -0.00012 -0.00008 -0.00021 -0.00040 -0.00032 -0.00024 -0.00024 -0.00016 -0.00008 -0.00040 -0.00032 -0.00024 0.00018 0.00031 0.00009 0.00023 0.00026 0.00040 -0.00032 -0.00028 -0.00010 -0.00006 -0.00026 -0.00022 -0.00007 0.00002 0.00015 -0.00008 0.00000 0.00014 -0.00017 -0.00008 0.00005 0.00113 0.00121 0.00110 0.00099 0.00106 0.00096 0.00015 -0.00004 0.00019 -0.00028 -0.00020 -0.00004 0.00003 0.00004 0.00009 -0.00028 0.00001 -0.00017 -0.00001 -0.00002 -0.00005 0.00004 -0.00012 -0.00003 -0.00002 -0.00007 0.00011 0.00006 0.00027 -0.00032 -0.00007 -0.00033 0.00013 -0.00009 -0.00013 0.00037 0.00010 0.00013 0.00004 -0.00012 -0.00002 -0.00008 0.00004 0.00001 -0.00010 0.00009 -0.00017 0.00004 0.00013 -0.00028 0.00001 -0.00009 0.00024 0.00020 -0.00008 -0.00004 -0.00003 -0.00012 -0.00003 0.00018 0.00004 -0.00082 -0.00097 -0.00083 0.00003 0.00026 -0.00006 0.00000 -0.00032 -0.00025 -0.00006 -0.00022 -0.00166 -0.00175 -0.00175 -0.00134 -0.00143 -0.00143 -0.00148 -0.00157 -0.00157 0.00017 0.00035 0.00006 0.00024 0.00025 0.00042 -0.00039 -0.00046 0.00003 -0.00004 -0.00036 -0.00043 -0.00044 -0.00045 -0.00027 -0.00032 -0.00033 -0.00015 -0.00033 -0.00034 -0.00016 0.00211 0.00219 0.00224 0.00192 0.00200 0.00205 2.77695 1.87294 2.38007 2.69048 2.64071 1.92473 2.50793 2.93924 2.87993 2.93128 2.09899 2.91682 2.08920 2.09738 2.83221 2.07841 2.10274 2.08220 2.09148 2.09183 1.90591 2.00477 2.07068 2.20738 1.85772 2.00552 1.97917 1.89027 1.77716 1.92070 1.88640 1.96402 1.92315 1.89273 1.90207 1.90821 1.87134 1.97114 2.11545 2.19660 2.20822 2.26104 1.81390 1.94288 1.83632 1.93986 1.93112 1.92164 1.88982 1.92037 1.94140 1.94304 1.89772 1.89185 1.86771 -1.10461 3.08608 1.04439 0.00830 3.12306 3.12146 -0.01261 0.00915 -3.12492 0.00029 3.14057 -3.05226 1.10424 -0.93908 1.19663 -0.93006 -2.97338 -0.89703 -3.02372 1.21614 -2.15401 0.98897 -0.00737 3.13561 1.99023 -1.14997 -0.95801 2.17575 -3.12250 0.01125 1.13786 -2.01157 -3.13451 -1.09912 0.98928 -0.99591 1.03948 3.12788 1.04438 3.07977 -1.11502 -0.03999 -2.14405 2.05778 3.10011 0.99605 -1.08531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000022 0.005412 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.740536e-07 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 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 9 9 10 10 10 9 20 8 4 8 16 7 6 7 8 11 9 12 13 10 14 15 17 18 19 1.4694 0.9911 1.2594 1.4239 1.3975 1.0185 1.3271 1.5554 1.5239 1.5513 1.1107 1.5436 1.1056 1.1099 1.4988 1.0998 1.1128 1.1019 1.1068 1.107 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 4 4 8 3 6 6 6 7 7 8 5 5 5 9 9 12 4 4 5 2 2 3 1 1 1 6 6 14 7 7 7 17 17 18 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 20 8 16 16 7 7 8 11 8 11 11 9 12 13 12 13 13 5 10 10 3 5 5 6 14 15 14 15 15 17 18 19 18 19 19 109.1939 114.8616 118.6258 126.4919 106.4435 114.9272 113.3904 108.31 101.8314 110.0269 108.0772 112.5226 110.1858 108.4521 108.9819 109.3369 107.2175 112.9371 121.2122 125.8507 126.5314 129.5455 103.9214 111.3347 105.2127 111.1513 110.6314 110.0904 108.2835 110.0314 111.2354 111.3347 108.7332 108.3848 107.0097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 8 16 4 4 16 16 3 3 7 7 7 8 8 8 11 11 11 6 6 8 8 11 11 6 6 7 7 11 11 5 5 5 12 12 12 13 13 13 4 4 4 5 5 1 1 1 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 9 9 9 4 4 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 6 14 15 7 7 2 5 2 5 5 10 9 12 13 9 12 13 9 12 13 4 10 4 10 4 10 2 3 2 3 2 3 1 14 15 1 14 15 1 14 15 17 18 19 17 18 -63.2425 176.8748 59.8867 0.4735 178.9233 178.8498 -0.7231 0.5424 -179.0304 0.0201 179.9543 -174.7865 63.3684 -53.7052 68.6386 -53.2065 -170.2801 -51.3113 -173.1564 69.77 -123.4256 56.6438 -0.4257 179.6437 114.0177 -65.9129 -54.8674 124.6875 -178.908 0.6469 65.215 -115.2301 -179.5689 -62.9492 56.6972 -57.0433 59.5764 179.2228 59.8572 176.477 -63.8767 -2.4121 -122.9705 117.7737 177.5132 56.9547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:10,6,9,7,5,8,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCC3C3CCHHHHHHHHHH/rB:;;s3;;s5;s4s5;s2s3s5;s1s6;s7;s5;s6;s6;s9;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.328770 0.000000 5.516552 2.328711 0.000000 5.811907 3.491162 1.386995 0.000000 3.781282 2.505193 2.347797 2.369656 0.000000 2.425491 3.159404 3.476243 3.484677 1.524884 0.000000 4.977362 3.570835 2.201554 1.319171 1.533156 2.553875 0.000000 4.342745 1.204163 1.425102 2.349247 1.543739 2.546699 2.378128 0.000000 1.430945 3.106680 4.346712 4.721354 2.533201 1.535314 3.913684 3.072956 0.000000 5.536798 4.980931 3.629263 2.474466 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13230 0.85953 0.94473 0.89121 1.16379 1.05826 1.23884 0.40535 0.26102 0.46659 1.13243 0.85924 0.97306 0.82493 1.19266 1.15169 1.07313 0.34838 0.26538 0.36650 1.15924 0.83107 0.83689 0.71356 0.99208 0.94062 1.15134 0.20587 0.15240 0.43449 1.15996 0.83011 0.90671 0.77033 1.10625 0.83074 0.91513 0.25643 -0.03663 0.26850 1.17422 0.81408 0.72281 0.62470 0.88903 0.86194 0.91569 0.04842 0.07938 0.22763 1.17430 0.81417 0.72923 0.62281 0.85106 0.90145 0.91514 0.04913 0.17091 0.18969 1.17440 0.81410 0.76844 0.34067 0.84694 0.91073 0.79667 0.08698 -0.09871 0.16080 1.17454 0.81402 0.79426 0.21884 0.82434 0.91546 0.75906 0.07421 0.10845 0.14312 1.17438 0.81424 0.74370 0.60851 0.77152 0.93738 0.88920 0.06148 0.19400 0.15721 1.17414 0.81435 0.72518 0.70481 0.94586 0.88111 0.93031 0.24698 0.14968 0.21380 0.50230 0.23041 0.50772 0.24850 0.51422 0.27555 0.50856 0.22060 0.51918 0.29570 0.48947 0.17205 0.50446 0.23971 0.50898 0.25807 0.50848 0.25132 0.49803 0.17166 -1.1929 3.7259 -1.4180 4.1612 -68.4243 -56.6113 -58.9696 8.7512 -3.7785 -3.7939 -7.0892 4.7238 2.3655 8.7512 -3.7785 -3.7939 -21.2029 9.2529 -1.7693 -10.4210 6.4052 -16.4836 -4.5690 -5.7544 8.8537 3.2213 -1442.9364 -687.7126 -121.5434 89.8344 -55.2608 55.4331 -12.6015 -5.0779 -1.2383 -236.9419 -250.3268 -129.4283 -14.3676 -6.2966 5.1308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,6,9,7,5,8,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCC3C3CCHHHHHHHHHH/rB:;;s3;;s5;s4s5;s2s3s5;s1s6;s7;s5;s6;s6;s9;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.474624 0.000000 5.690305 2.373687 0.000000 5.992761 3.584249 1.423890 0.000000 3.875644 2.545666 2.324398 2.379081 0.000000 2.488440 3.195303 3.515249 3.557305 1.555358 0.000000 5.082440 3.629023 2.204208 1.327120 1.523941 2.596058 0.000000 4.517305 1.259376 1.397512 2.377756 1.551319 2.596440 2.387138 0.000000 1.469422 3.216663 4.447923 4.830212 2.577041 1.543604 3.955477 3.195747 0.000000 5.639880 5.071361 3.646022 2.463542 2.691488 3.305723 1.498768 3.855845 4.727842 0.000000 4.117655 2.911438 3.026338 3.079749 1.110734 2.176773 2.171519 2.170177 2.737381 3.044701 0.000000 2.711532 3.361538 3.500312 3.582641 2.197297 1.105562 2.890146 2.801889 2.171441 3.638866 3.096188 0.000000 2.740821 4.249222 4.274215 3.973680 2.178025 1.109897 2.791577 3.529015 2.179259 2.958102 2.557413 1.783413 0.000000 2.053523 2.523353 4.225784 4.918718 2.857242 2.188312 4.302652 2.897818 1.099825 5.332876 3.101373 2.511983 3.097072 0.000000 2.139514 3.574433 4.849241 5.181478 2.804664 2.191135 4.211355 3.561947 1.112784 4.879619 2.501482 3.097314 2.546501 1.793266 0.000000 6.494239 2.759688 1.018544 2.110575 3.324317 4.446269 3.150837 2.164145 5.285091 4.523293 3.979149 4.310585 5.251670 4.915010 5.721176 0.000000 6.665237 5.750644 3.949716 2.566270 3.580273 4.296716 2.142844 4.495122 5.759858 1.101870 3.977456 4.474697 4.002368 6.292674 5.952046 4.665398 0.000000 5.834608 5.444774 4.270871 3.212703 2.999425 3.662348 2.161688 4.299161 4.883401 1.106775 2.940960 4.258029 3.179096 5.579448 4.784717 5.179545 1.795104 0.000000 5.198049 5.453985 4.258283 3.185332 3.035060 3.098761 2.163086 4.308642 4.548970 1.106983 3.513396 3.288861 2.503783 5.271679 4.824106 5.152089 1.791352 1.779657 0.000000 0.991140 5.194916 6.152984 6.244328 4.137513 2.699343 5.191370 5.055299 2.024646 5.485019 4.298383 3.032524 2.531874 2.885982 2.409237 7.029167 6.525559 5.586937 4.927346 0.000000 1.8656016 0.9250499 0.6516777 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3095 LenP2D= 11139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.61D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.704883594233 -493.632150457596 0.072733136637 -493.869770069552 -0.237619611956 -493.896141016210 -0.026370946659 -493.928413250439 -0.032272234229 -493.932173322381 -0.003760071942 -493.932466884977 -0.000293562596 -493.932525500152 -0.000058615175 -493.932530338279 -0.000004838127 -493.932505793358 0.000024544921 -493.932505747377 0.000000045981 -493.932505894446 -0.000000147069 -493.932505904150 -0.000000009703 -493.932505917196 -0.000000013047 -493.932505917552 -0.000000000356 -493.932505917569 -0.000000000017 -493.932505917573 -0.000000000004 -493.932505918 17 4.921042864664e+02 -2.227473341477e+03 7.049564615726e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27403735. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.69337865e-01 1.46586579e+00 -5.57869364e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021828391 -0.000405446 0.016524632 0.050003667 -0.062109553 -0.009229223 0.016559038 0.002372243 -0.005839266 -0.019569639 0.016410253 0.005754837 -0.017694097 -0.000143360 -0.002488604 0.005486334 0.001426097 0.003824414 0.010441975 -0.012550191 -0.007074958 -0.053950336 0.043867455 0.008722439 -0.002657699 -0.011345277 0.004450328 -0.011407055 0.011102912 0.003102409 0.001116736 -0.000864731 0.004894655 0.000806975 -0.002226470 -0.003131008 0.001118791 0.000948823 -0.002560593 -0.005511374 0.006558885 -0.006037002 -0.005137947 -0.001653492 -0.007081779 0.000319119 -0.004347907 0.000460572 0.000316308 -0.002543543 0.000823052 0.002491518 0.001083385 -0.003508389 0.003341962 0.002727563 0.000967744 0.002097332 0.011692353 -0.002574260 0.062109553 0.015629632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -493.942076444914 -493.942088065805 -0.000011620890 -493.942087330678 0.000000735126 -493.942088182227 -0.000000851549 -493.942088207268 -0.000000025041 -493.942088208952 -0.000000001684 -493.942088209120 -0.000000000168 -493.942088209158 -0.000000000038 -493.942088209168 -0.000000000011 -493.942088209 9 4.916781624997e+02 -2.212610236076e+03 6.977659289940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27402557. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 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 -18.762346 -18.752939 -14.062703 -14.051351 -10.015986 -9.962403 -9.945423 -9.942922 -9.922791 -9.916348 -0.978048 -0.935303 -0.928152 -0.781063 -0.743021 -0.677823 -0.659222 -0.583883 -0.546763 -0.527184 -0.474914 -0.461828 -0.437276 -0.409923 -0.395474 -0.390195 -0.383703 -0.374339 -0.369630 -0.348137 -0.336216 -0.328923 -0.314134 -0.279166 -0.264094 -0.224251 -0.214168 -0.212034 -0.073544 -0.018856 0.034563 0.053978 0.067974 0.077675 0.099471 0.103862 0.116086 0.124711 0.134275 0.144307 0.145481 0.167061 0.183750 0.188100 0.199139 0.204493 0.207981 0.238707 0.248211 0.255762 0.262097 0.286667 0.295469 0.305769 0.321651 0.334525 0.364043 0.370822 0.379825 0.393436 0.407148 0.444129 0.449006 0.464945 0.480312 0.490495 0.501003 0.519085 0.534918 0.544976 0.613397 0.622160 0.650334 0.670696 0.689765 0.780700 0.788098 0.792044 0.820525 0.834212 0.848365 0.873763 0.891062 0.918546 0.965172 0.977727 0.999634 1.029625 1.044951 1.087275 1.118391 1.147793 1.200577 1.246359 1.270159 1.342055 1.366324 1.406119 1.636374 1.692806 22.369470 22.464515 22.530399 22.615227 22.634059 22.643708 31.418594 31.480450 41.482111 41.549268 29.119016 29.117432 22.045092 22.048074 15.957190 15.954949 15.959708 15.955773 15.957299 15.955792 2.142334 2.419168 2.544081 1.907263 1.690192 1.618468 1.552164 1.626781 1.452727 1.614945 1.455644 1.223599 1.304171 1.363235 1.576050 1.653591 1.199861 1.502538 1.353244 1.723393 1.355679 1.305988 1.712504 1.985075 2.030193 2.196548 1.992024 2.267296 1.880283 2.162477 1.468188 1.871052 1.186868 1.591952 1.103461 1.187931 1.157118 2.046523 1.289381 1.281438 1.384483 1.407272 1.643834 1.475947 1.559035 1.609085 1.638897 1.455525 1.674369 1.608083 1.662979 1.361468 1.236134 1.635086 1.964239 1.591920 1.837471 2.051865 2.080865 1.877363 2.049058 2.640744 2.072245 2.055461 2.111651 2.427368 3.096586 2.650433 2.009064 2.079270 1.952918 2.043150 2.217353 2.334107 2.376314 2.612813 2.494462 2.683229 2.762216 2.985494 3.100042 3.047172 2.983104 2.820992 3.008361 2.542447 2.872701 2.684066 2.687668 2.656349 2.622219 2.599522 2.754569 2.821574 2.916125 3.119198 3.592207 3.694974 4.747811 5.129677 57.418513 57.402456 57.409505 57.394085 57.387539 57.377185 80.088112 80.052376 105.851221 105.843743 4.916781624997D+02 PT807.900S 2018-01-29T02:45:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13238 0.85946 0.94925 0.90700 1.14170 1.02929 1.25845 0.41803 0.24803 0.48640 1.13253 0.85916 0.97620 0.85161 1.17671 1.12729 1.06974 0.36946 0.28985 0.38478 1.15926 0.83106 0.83784 0.71287 0.98727 0.93694 1.15144 0.18838 0.16847 0.43734 1.16010 0.82996 0.91608 0.79768 1.09892 0.80851 0.90410 0.25176 -0.01882 0.27238 1.17425 0.81407 0.72343 0.63328 0.88161 0.85802 0.91807 0.04151 0.07500 0.21459 1.17432 0.81418 0.72933 0.63056 0.83891 0.89941 0.91511 0.05150 0.16484 0.19666 1.17444 0.81407 0.77146 0.35815 0.85105 0.90820 0.77832 0.07142 -0.09876 0.16312 1.17457 0.81409 0.79251 0.22349 0.82413 0.90106 0.75029 0.07101 0.10428 0.15787 1.17441 0.81423 0.74258 0.61514 0.75481 0.93963 0.88687 0.05800 0.20202 0.14511 1.17417 0.81436 0.72505 0.71141 0.94545 0.86909 0.92832 0.24066 0.14980 0.21227 0.50350 0.23620 0.50999 0.24545 0.51317 0.28712 0.51210 0.20940 0.51472 0.30983 0.48721 0.17191 0.50524 0.23722 0.50588 0.26137 0.50623 0.25628 0.49187 0.17966 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C H H H H H H H H H H -0.429976 -0.237324 -0.410862 -0.020671 -0.333825 -0.414830 0.208536 0.186692 -0.332810 -0.770579 0.260296 0.244563 0.199716 0.278498 0.175452 0.340881 0.257534 0.232749 0.237492 0.328469 0.00000 -6.90363603e-01 1.61358385e+00 -5.11467383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7547 4.1013 -1.3000 4.6465 -70.0112 -57.3486 -58.8892 8.9078 -3.4381 -3.3121 -7.9282 4.7344 3.1938 8.9078 -3.4381 -3.3121 -34.3565 15.0292 -1.7097 -10.3308 3.9078 -13.6668 -3.9633 -5.2285 7.4347 3.7087 -1561.0973 -714.5730 -115.3847 80.7512 -52.6943 55.2538 -6.8878 -5.8738 1.7052 -243.2135 -257.0606 -132.6469 -12.1350 -6.3390 2.5094 0 -493.9420882 6.228E-9 4.144E-5 -5.8944146,3.5199195,2.3744951,6.6227037,-2.5561703,-2.4624405 C01 [X(C6H10N2O2)] -0.6903636 1.6135839 -0.5114674 @ -0.000000182 0.000086062 0.000022646 0.000029285 -0.000045944 -0.000001180 0.000043637 0.000026298 -0.000007798 -0.000021370 -0.000041620 0.000002325 -0.000006902 -0.000115181 -0.000038087 0.000052534 0.000016746 0.000015499 0.000053555 0.000030446 0.000037827 -0.000118729 0.000151258 0.000009622 -0.000116624 -0.000006059 -0.000068697 -0.000012627 -0.000000842 0.000003316 0.000024970 0.000005058 -0.000005326 0.000006009 0.000003479 -0.000001413 0.000000569 -0.000014987 -0.000001244 0.000014885 -0.000022157 -0.000008806 0.000012559 -0.000001558 0.000043802 0.000024173 0.000004749 -0.000019135 0.000006557 -0.000005464 0.000006192 -0.000014581 -0.000006108 0.000018550 -0.000001914 -0.000021610 -0.000007546 0.000024196 -0.000042566 -0.000000545 132.07639999999998 AuxInfo=1/0/N:10,6,9,7,5,8,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCC3C3CCHHHHHHHHHH/rB:;;s3;;s5;s4s5;s2s3s5;s1s6;s7;s5;s6;s6;s9;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000246988 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:10,6,9,7,5,8,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCC3C3CCHHHHHHHHHH/rB:;;s3;;s5;s4s5;s2s3s5;s1s6;s7;s5;s6;s6;s9;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8179.inp" -scrdir="/scratch/" chk=000246988-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 000246988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000175 0.000044 0.018540 0.004658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.368359e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.2240356462 120 280 120 38 38 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,6,9,7,5,8,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCC3C3CCHHHHHHHHHH/rB:;;s3;;s5;s4s5;s2s3s5;s1s6;s7;s5;s6;s6;s9;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.474624 0.000000 5.690305 2.373686 0.000000 5.992761 3.584249 1.423891 0.000000 3.875644 2.545667 2.324398 2.379081 0.000000 2.488440 3.195303 3.515249 3.557306 1.555358 0.000000 5.082440 3.629024 2.204208 1.327121 1.523941 2.596058 0.000000 4.517305 1.259376 1.397512 2.377756 1.551319 2.596441 2.387138 0.000000 1.469422 3.216663 4.447923 4.830212 2.577041 1.543604 3.955477 3.195747 0.000000 5.639880 5.071361 3.646022 2.463542 2.691488 3.305723 1.498768 3.855845 4.727843 0.000000 4.117655 2.911438 3.026338 3.079748 1.110734 2.176774 2.171518 2.170177 2.737381 3.044700 0.000000 2.711532 3.361538 3.500312 3.582641 2.197296 1.105561 2.890146 2.801889 2.171442 3.638866 3.096188 0.000000 2.740821 4.249222 4.274215 3.973680 2.178024 1.109897 2.791577 3.529015 2.179259 2.958103 2.557413 1.783412 0.000000 2.053523 2.523353 4.225783 4.918717 2.857242 2.188312 4.302652 2.897818 1.099824 5.332876 3.101373 2.511982 3.097071 0.000000 2.139515 3.574434 4.849241 5.181479 2.804665 2.191135 4.211356 3.561947 1.112784 4.879620 2.501483 3.097315 2.546501 1.793266 0.000000 6.494239 2.759688 1.018544 2.110576 3.324317 4.446270 3.150838 2.164145 5.285091 4.523293 3.979150 4.310585 5.251671 4.915010 5.721176 0.000000 6.665237 5.750644 3.949716 2.566270 3.580272 4.296716 2.142843 4.495121 5.759857 1.101870 3.977455 4.474697 4.002368 6.292673 5.952046 4.665398 0.000000 5.834609 5.444774 4.270872 3.212704 2.999425 3.662348 2.161689 4.299162 4.883401 1.106776 2.940959 4.258029 3.179096 5.579448 4.784718 5.179546 1.795104 0.000000 5.198049 5.453985 4.258283 3.185332 3.035059 3.098762 2.163085 4.308642 4.548970 1.106983 3.513395 3.288862 2.503783 5.271679 4.824107 5.152090 1.791352 1.779657 0.000000 0.991141 5.194916 6.152984 6.244328 4.137513 2.699343 5.191370 5.055299 2.024646 5.485019 4.298383 3.032524 2.531874 2.885982 2.409237 7.029167 6.525559 5.586938 4.927347 0.000000 C6H10N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:10,6,9,7,5,8,4,3,1,2/CRV:4.3,6.3,7.2,10.1/rA:20OO1NN2CCC3C3CCHHHHHHHHHH/rB:;;s3;;s5;s4s5;s2s3s5;s1s6;s7;s5;s6;s6;s9;s9;s3;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.8656015 0.9250498 0.6516777 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= 3240 NPrTT= 16530 LenC2= 3095 LenP2D= 11139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.61D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.714483297797 -493.570064660551 0.144418637246 -493.874850612580 -0.304785952029 -493.921491603375 -0.046640990795 -493.937327596837 -0.015835993462 -493.941911411239 -0.004583814401 -493.942090553254 -0.000179142016 -493.942110249330 -0.000019696076 -493.942116954878 -0.000006705548 -493.942089718326 0.000027236552 -493.942089318651 0.000000399674 -493.942089844190 -0.000000525539 -493.942089868253 -0.000000024063 -493.942089881576 -0.000000013323 -493.942089882126 -0.000000000550 -493.942089882148 -0.000000000023 -493.942089882169 -0.000000000021 -493.942089882176 -0.000000000007 -493.942089882 18 4.916781408548e+02 -2.212610143049e+03 6.977658766656e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27402757. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27398610. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.95D-15 1.59D-09 XBig12= 1.70D+02 9.12D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.95D-15 1.59D-09 XBig12= 8.46D+01 2.62D+00. 60 vectors produced by pass 2 Test12= 4.95D-15 1.59D-09 XBig12= 2.85D-01 5.88D-02. 60 vectors produced by pass 3 Test12= 4.95D-15 1.59D-09 XBig12= 1.24D-04 1.18D-03. 34 vectors produced by pass 4 Test12= 4.95D-15 1.59D-09 XBig12= 9.87D-09 1.03D-05. 3 vectors produced by pass 5 Test12= 4.95D-15 1.59D-09 XBig12= 9.30D-13 1.34D-07. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 277 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.545 0.901 96.871 4.655 -2.587 57.125 160.828 3.538 183.952 15.302 -9.014 97.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT531.500S 2018-01-29T02:47:48.000+01:00 -18.76235 -18.75294 -14.06270 -14.05135 -10.01599 -9.96241 -9.94542 -9.94292 -9.92279 -9.91635 -0.97805 -0.93530 -0.92815 -0.78106 -0.74302 -0.67782 -0.65922 -0.58388 -0.54676 -0.52718 -0.47492 -0.46183 -0.43728 -0.40992 -0.39547 -0.39020 -0.38370 -0.37434 -0.36963 -0.34814 -0.33622 -0.32892 -0.31413 -0.27917 -0.26409 -0.22425 -0.21417 -0.21203 -0.07355 -0.01886 0.03456 0.05398 0.06797 0.07767 0.09947 0.10386 0.11609 0.12471 0.13427 0.14430 0.14548 0.16706 0.18375 0.18810 0.19914 0.20449 0.20798 0.23871 0.24821 0.25576 0.26210 0.28666 0.29547 0.30577 0.32165 0.33452 0.36403 0.37082 0.37983 0.39343 0.40714 0.44413 0.44900 0.46493 0.48031 0.49049 0.50100 0.51907 0.53492 0.54497 0.61339 0.62216 0.65034 0.67070 0.68976 0.78070 0.78810 0.79204 0.82052 0.83421 0.84836 0.87376 0.89106 0.91855 0.96517 0.97773 0.99963 1.02963 1.04495 1.08728 1.11839 1.14780 1.20058 1.24635 1.27016 1.34206 1.36632 1.40611 1.63637 1.69281 22.36947 22.46451 22.53040 22.61523 22.63406 22.64371 31.41859 31.48045 41.48211 41.54927 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 O O N N C C C C C C H H H H H H H H H H -0.429973 -0.237323 -0.410859 -0.020664 -0.333915 -0.414778 0.208547 0.186707 -0.332812 -0.770566 0.260318 0.244557 0.199705 0.278493 0.175451 0.340882 0.257528 0.232744 0.237489 0.328468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.101505 -0.237323 -0.069977 -0.020664 -0.073596 0.029484 0.208547 0.186707 0.121132 -0.042804 0.00000 -6.54017072e-01 -1.63966793e+00 4.74951709e-01 9.45449689e+01 9.00916599e-01 9.68709070e+01 4.65502399e+00 -2.58713005e+00 5.71247915e+01 -9.6036 -2.7183 -0.0012 -0.0011 -0.0007 10.4782 62.3028 89.5508 102.9852 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 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 62.2836 89.5459 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0.6131 0.7885 1.9546 1.1990 1.4733 1.0527 1.2345 1.9714 1.5227 1.9405 0.9739 1.1818 2.6088 1.5816 1.3660 1.1869 2.3464 1.3482 1.8263 1.3899 1.5981 1.3893 1.3336 1.3561 1.4080 7.3937 15.0167 5.4733 5.4878 5.5394 5.5702 6.0020 6.0297 6.2442 6.2508 7.9190 8.2904 0.4807 4.2479 3.3731 1.8514 0.7702 4.3405 4.2313 3.8761 150.9301 1.9409 12.2387 10.4363 22.4524 25.3141 125.7656 6.0301 9.8624 18.6110 7.1931 20.6132 16.7665 77.4870 34.8703 1.3912 22.6872 12.6973 10.6220 19.1843 5.3797 33.7231 76.0001 10.4527 2.3915 27.0765 9.2195 6.1251 7.9560 23.2662 15.4504 19.2792 1.4114 5.4691 6.3487 320.7460 66.0069 1.3117 41.2184 12.9567 17.8471 19.8539 10.9171 6.5557 6.2876 57.0899 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.08 -0.11 0.20 -0.01 0.02 -0.23 -0.14 0.03 0.22 -0.10 0.01 0.22 0.03 0.03 -0.13 0.04 0.06 -0.13 0.01 0.01 -0.02 -0.03 0.03 -0.07 0.02 -0.03 0.03 0.09 -0.02 -0.13 0.06 0.03 -0.13 0.10 0.17 -0.11 0.00 0.04 -0.23 0.12 -0.03 0.04 -0.14 -0.04 0.05 -0.21 0.03 0.34 0.04 -0.03 0.06 0.33 -0.13 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