Gaussian 09 GINC-KIMIK2021 CBGUSER 000022091 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:11,10,8,6,7,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s2;s9;s10;s4;s5;s6;s7;s8;s1;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3544.inp" -scrdir="/scratch/" chk=000022091.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 000022091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 2 3 17 9 4 5 6 12 7 13 8 14 8 15 16 10 18 11 19 20 21 1.3439 1.4107 1.0139 1.2927 1.3949 1.3948 1.3948 1.087 1.3949 1.0866 1.395 1.0861 1.3949 1.0861 1.086 1.4756 1.1061 1.335 1.0831 1.0848 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 2 2 10 9 9 11 10 10 20 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 17 17 9 4 5 5 6 12 12 7 13 13 8 14 14 8 15 15 7 16 16 10 18 18 11 19 19 20 21 21 120.5059 121.4201 118.0739 113.3539 119.9963 120.0052 119.9985 119.9987 120.7174 119.2839 120.0068 121.9962 117.997 120.0048 120.0039 119.9912 120.0005 120.0304 119.969 119.9907 120.0027 120.0066 121.6782 122.2378 116.084 119.1381 119.0111 121.8508 120.0852 122.3205 117.5943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 17 2 2 17 17 1 1 1 1 5 5 1 1 4 4 3 3 12 12 3 3 13 13 4 4 14 14 5 5 15 15 2 2 18 18 9 9 19 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 2 2 3 3 3 3 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 4 5 4 5 10 18 6 12 6 12 7 13 7 13 8 14 8 14 8 15 8 15 7 16 7 16 6 16 6 16 11 19 11 19 20 21 20 21 179.9999 -0.1452 179.7511 -0.234 -0.1086 179.9064 179.9421 -0.0162 -179.985 0.0061 0.0 179.9911 179.9993 -0.019 0.0142 179.996 -0.0142 179.9974 179.9946 0.0062 -0.0142 179.9898 -179.9967 0.0074 0.0142 -179.9925 -179.9974 -0.0041 0.0 -179.9933 179.9959 0.0027 -179.9705 0.0202 -0.0097 179.9809 -179.9962 -0.0099 0.0135 179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3448 LenP2D= 12119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 8.19D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01089 0.01549 0.01718 0.01803 0.01970 0.02036 0.02059 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02948 0.02948 0.03111 0.11405 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16019 0.16116 0.16376 0.19224 0.22000 0.22030 0.22103 0.22972 0.23570 0.25051 0.30095 0.33161 0.34759 0.35175 0.35235 0.35263 0.35271 0.35310 0.35417 0.35488 0.35620 0.42251 0.42444 0.44206 0.45281 0.46272 0.46364 0.46564 0.48083 0.58019 0.59684 0.69056 RFO step: Lambda=-1.68594632D-07. 1 2 0.00067706 0.00000038 0.00000025 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.58391 2.66725 1.94824 2.50507 2.68564 2.68434 2.66449 2.07479 2.66345 2.06487 2.67351 2.07083 2.67560 2.07134 2.06908 2.74538 2.09651 2.58496 2.07470 2.06759 2.07353 2.11629 2.10522 2.06168 2.06404 2.07040 2.11909 2.09370 2.09271 2.09548 2.09499 2.08304 2.07606 2.12408 2.10348 2.08332 2.09639 2.11349 2.07862 2.09107 2.07995 2.10099 2.10224 2.09261 2.13322 2.05736 2.16573 2.01695 2.10050 2.11919 2.12430 2.03970 3.14152 0.00001 3.14117 -0.00044 -0.00051 3.14107 3.14147 0.00001 3.14153 -0.00010 -0.00005 3.14150 -3.14154 0.00006 0.00004 -3.14154 0.00002 -3.14158 -3.14153 0.00005 0.00001 3.14158 3.14158 -0.00003 0.00002 -3.14158 -3.14156 0.00002 -0.00004 3.14157 3.14157 -0.00001 -3.14154 0.00006 -0.00008 3.14152 -3.14157 0.00001 0.00001 3.14159 0.00006 0.00009 -0.00002 0.00012 -0.00003 0.00005 0.00007 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00007 -0.00002 0.00002 0.00006 -0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00004 -0.00006 -0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00009 0.00002 0.00006 0.00004 -0.00007 0.00003 -0.00006 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00008 -0.00001 0.00021 0.00001 0.00009 0.00004 0.00001 0.00002 0.00003 0.00005 -0.00002 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00009 0.00003 0.00006 0.00015 0.00005 -0.00006 0.00001 -0.00003 -0.00002 0.00005 0.00003 -0.00006 0.00003 0.00001 0.00001 -0.00002 -0.00006 0.00007 -0.00001 0.00004 0.00000 -0.00004 -0.00016 -0.00017 0.00033 0.00026 -0.00026 0.00000 -0.00013 0.00014 -0.00001 0.00000 0.00001 0.00005 0.00007 0.00004 0.00006 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00027 -0.00005 0.00005 -0.00008 0.00003 0.00010 -0.00001 0.00006 -0.00006 -0.00014 -0.00001 0.00012 -0.00006 0.00005 0.00017 -0.00004 0.00000 -0.00002 0.00010 -0.00009 0.00014 -0.00016 0.00002 -0.00020 0.00004 0.00009 -0.00013 0.00015 0.00004 -0.00018 0.00008 0.00024 -0.00032 -0.00006 0.00013 -0.00008 -0.00005 0.00012 -0.00007 0.00002 -0.00009 0.00007 -0.00039 0.00014 0.00024 0.00013 -0.00031 0.00018 -0.00030 0.00034 -0.00005 -0.00003 -0.00002 0.00019 0.00016 0.00018 0.00015 0.00026 -0.00006 -0.00001 0.00003 0.00002 0.00006 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00013 -0.00016 0.00017 0.00014 -0.00005 -0.00002 -0.00002 0.00001 0.00013 0.00019 -0.00006 0.00026 -0.00007 0.00012 0.00014 -0.00001 0.00007 -0.00003 -0.00009 -0.00002 0.00016 -0.00006 0.00005 0.00013 -0.00005 0.00000 0.00000 0.00008 -0.00011 0.00005 -0.00012 0.00007 -0.00005 0.00009 0.00003 -0.00012 0.00011 0.00001 -0.00013 0.00010 0.00018 -0.00028 -0.00005 0.00014 -0.00009 -0.00011 0.00019 -0.00009 0.00006 -0.00008 0.00003 -0.00055 -0.00002 0.00057 0.00039 -0.00056 0.00018 -0.00042 0.00049 -0.00006 -0.00003 -0.00001 0.00024 0.00022 0.00022 0.00020 0.00023 -0.00005 0.00001 0.00005 0.00003 0.00006 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00012 -0.00015 0.00015 0.00012 -0.00004 -0.00002 -0.00002 0.00001 2.58404 2.66744 1.94817 2.50533 2.68557 2.68447 2.66462 2.07478 2.66352 2.06484 2.67343 2.07081 2.67575 2.07128 2.06914 2.74552 2.09646 2.58496 2.07470 2.06767 2.07342 2.11633 2.10510 2.06175 2.06399 2.07049 2.11912 2.09358 2.09282 2.09550 2.09487 2.08315 2.07624 2.12380 2.10343 2.08346 2.09630 2.11339 2.07882 2.09098 2.08000 2.10091 2.10227 2.09206 2.13319 2.05794 2.16612 2.01639 2.10068 2.11877 2.12478 2.03963 3.14149 0.00000 3.14140 -0.00022 -0.00029 3.14127 -3.14149 -0.00005 3.14154 -0.00006 -0.00002 3.14156 -3.14156 0.00004 0.00000 -3.14158 0.00003 -3.14159 -3.14156 0.00001 0.00002 -3.14159 -3.14159 -0.00001 -0.00001 3.14159 -3.14158 0.00002 -0.00001 3.14157 3.14159 -0.00001 3.14152 -0.00009 0.00007 -3.14154 3.14157 -0.00001 -0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000031 0.002956 0.000677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.764472e-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 R21 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 2 3 17 9 4 5 6 12 7 13 8 14 8 15 16 10 18 11 19 20 21 1.3673 1.4114 1.031 1.3256 1.4212 1.4205 1.41 1.0979 1.4094 1.0927 1.4148 1.0958 1.4159 1.0961 1.0949 1.4528 1.1094 1.3679 1.0979 1.0941 1.0973 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 2 2 3 1 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 2 2 10 9 9 11 10 10 20 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 17 17 9 4 5 5 6 12 12 7 13 13 8 14 14 8 15 15 7 16 16 10 18 18 11 19 19 20 21 21 121.2542 120.6205 118.1253 118.2607 118.6251 121.4149 119.96 119.9034 120.0623 120.0343 119.3496 118.9493 121.701 120.5204 119.3652 120.1143 121.0943 119.0964 119.8093 119.1722 120.3781 120.4497 119.8975 122.2243 117.8782 124.0871 115.5629 120.35 121.4207 121.7132 116.866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 3 17 2 2 17 17 1 1 1 1 5 5 1 1 4 4 3 3 12 12 3 3 13 13 4 4 14 14 5 5 15 15 2 2 18 18 9 9 19 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 2 2 3 3 3 3 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 9 9 4 5 4 5 10 18 6 12 6 12 7 13 7 13 8 14 8 14 8 15 8 15 7 16 7 16 6 16 6 16 11 19 11 19 20 21 20 179.9958 0.0008 179.9756 -0.0251 -0.0293 179.97 -180.0073 0.0004 179.9964 -0.006 -0.0029 179.9947 -179.9972 0.0037 0.0021 -179.997 0.0012 -179.9994 -179.9964 0.0029 0.0005 -180.0006 -180.0005 -0.0015 0.0013 180.0006 -179.9981 0.0012 -0.0021 179.9986 179.9989 -0.0004 180.0028 0.0034 -0.0046 -180.004 180.0012 0.0005 0.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:11,10,8,6,7,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s2;s9;s10;s4;s5;s6;s7;s8;s1;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.343949 0.000000 1.410677 2.391862 0.000000 2.429672 3.658344 1.394904 0.000000 2.429707 2.790871 1.394819 2.415953 0.000000 3.705362 4.807617 2.415961 1.394825 2.789668 0.000000 3.705459 4.185574 2.416009 2.789809 1.394853 2.416050 0.000000 4.200547 5.018206 2.789870 2.416150 2.416010 1.395037 1.394908 0.000000 2.203348 1.292724 3.519716 4.631524 4.078545 5.895667 5.472008 6.245535 0.000000 3.600022 2.419101 4.806683 6.019519 5.085680 7.219673 6.461695 7.408455 1.475609 0.000000 4.624325 3.605714 5.936439 7.047280 6.354532 8.320117 7.742137 8.623525 2.424507 1.335049 0.000000 2.670890 4.010464 2.162470 1.086978 3.405787 2.147153 3.876726 3.396324 4.741535 6.201724 7.075681 0.000000 2.692773 2.493747 2.175361 3.413641 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-0.86217 0.21561 -0.25794 -0.95365 0.87886 2.44754 -0.25655 -0.75995 2.36930 -1.04096 -0.23946 0.95340 -0.00326 -0.07861 -0.03939 -0.04276 -0.00402 -0.00637 0.02309 0.06360 -0.00721 0.05034 -0.04478 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S 1.15907 0.83112 0.82541 0.73692 0.95457 0.95169 1.21719 0.13196 0.15633 0.46845 1.15984 0.83013 0.90345 0.74676 0.92707 1.10665 0.86469 -0.05510 0.20233 0.26395 1.17436 0.81408 0.77203 0.24356 0.83330 0.95584 0.80939 -0.07416 -0.18976 0.18942 1.17428 0.81415 0.74686 0.51379 0.92275 0.92705 0.80767 0.09430 0.15685 0.26651 1.17429 0.81413 0.75066 0.51765 0.94653 0.92024 0.78655 0.09265 0.13030 0.24034 1.17439 0.81415 0.75760 0.49799 0.92874 0.93603 0.75775 0.04413 0.04958 0.24070 1.17439 0.81410 0.75670 0.51109 0.92422 0.94593 0.75066 -0.04394 0.12887 0.24535 1.17435 0.81418 0.75332 0.50803 0.94078 0.91546 0.77815 0.14717 -0.01867 0.25132 1.17434 0.81429 0.77213 0.46201 0.88749 0.91593 0.81641 0.02949 0.18688 0.23796 1.17446 0.81415 0.76929 0.43340 0.91881 0.93952 0.74627 -0.00942 0.08139 0.22263 1.17440 0.81429 0.75744 0.56554 0.94429 0.93739 0.75064 0.13322 0.20070 0.28798 0.51978 0.25747 0.51447 0.21041 0.52049 0.25082 0.52055 0.24916 0.52050 0.24858 0.50308 0.23327 0.51608 0.29343 0.51763 0.22870 0.51695 0.25830 0.51761 0.26876 0.4798 1.9351 -0.0035 1.9937 -58.3749 -55.1434 -71.6280 1.9532 -0.0121 -0.0167 3.3405 6.5720 -9.9125 1.9532 -0.0121 -0.0167 -14.4637 1.2565 -0.0048 -2.7519 -1.1662 0.0767 -4.5250 -0.5447 -0.0104 -0.1007 -2979.0109 -332.9573 -78.3234 -24.5770 -0.0492 0.6818 0.0054 0.0157 0.0308 -533.8642 -638.0938 -85.1443 -0.3139 -0.0043 -1.5802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:11,10,8,6,7,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s2;s9;s10;s4;s5;s6;s7;s8;s1;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.367348 0.000000 1.411449 2.421668 0.000000 2.435964 3.699812 1.421181 0.000000 2.469834 2.861613 1.420493 2.460466 0.000000 3.728166 4.871091 2.450674 1.409985 2.833515 0.000000 3.745037 4.269812 2.442727 2.821044 1.409437 2.441108 0.000000 4.248117 5.110922 2.837011 2.452693 2.460164 1.414762 1.415866 0.000000 2.311576 1.325625 3.615967 4.746502 4.186614 6.024619 5.593963 6.389859 0.000000 3.653111 2.405781 4.827434 6.072570 5.095798 7.276250 6.486772 7.464628 1.452795 0.000000 4.802923 3.674704 6.073514 7.238307 6.442557 8.504012 7.840478 8.778695 2.491851 1.367901 0.000000 2.663064 4.028634 2.188263 1.097929 3.455696 2.177883 3.918973 3.446350 4.840449 6.258197 7.292109 0.000000 2.696549 2.524512 2.171255 3.443219 1.092683 3.926030 2.190671 3.458170 3.796448 4.436515 5.804304 4.348428 0.000000 4.602881 5.831554 3.440446 2.168938 3.929337 1.095838 3.437772 2.181311 6.914309 8.223644 9.405802 2.496895 5.021805 0.000000 4.630805 4.925682 3.432908 3.917145 2.165748 3.435798 1.096106 2.179245 6.241397 6.953224 8.321059 5.015075 2.516800 4.346528 0.000000 5.343009 6.183792 3.931921 3.445121 3.450904 2.183368 2.185128 1.094912 7.472773 8.516221 9.842067 4.350711 4.364593 2.518277 2.515648 0.000000 1.030962 2.090111 2.104041 2.600392 3.385115 4.005034 4.545430 4.806111 2.535681 3.985353 4.932394 2.379009 3.719164 4.697980 5.507894 5.883410 0.000000 2.578368 2.134609 3.988629 4.866771 4.848841 6.238484 6.221235 6.825610 1.109428 2.201988 2.742427 4.706547 4.652966 7.008377 6.985492 7.920507 2.333912 0.000000 3.955893 2.592159 4.897604 6.253857 4.850825 7.322426 6.174019 7.299886 2.166206 1.097883 2.143399 6.618945 4.011171 8.337797 6.479266 8.299822 4.521794 3.140802 0.000000 5.772366 4.556751 6.978144 8.204186 7.199786 9.425819 8.570359 9.599012 3.484610 2.151446 1.094121 8.320785 6.452085 10.363071 8.948146 10.639496 5.980338 3.832476 2.493064 0.000000 4.994137 4.084665 6.359543 7.379890 6.941111 8.718410 8.350532 9.157625 2.772077 2.157115 1.097264 7.268841 6.439564 9.539158 8.938826 10.242947 4.893593 2.562488 3.128067 1.867124 0.000000 4.4133101 0.4231678 0.3861427 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3438 LenP2D= 12029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.03D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -457.569932687076 -457.590523604574 -0.020590917498 -457.687757691919 -0.097234087345 -457.484392732610 0.203364959310 -457.762323744146 -0.277931011536 -457.774079256707 -0.011755512561 -457.774972176898 -0.000892920191 -457.775072068920 -0.000099892023 -457.775074880597 -0.000002811677 -457.775070391203 0.000004489394 -457.775069062947 0.000001328256 -457.775070630598 -0.000001567651 -457.775070630093 0.000000000505 -457.775070653194 -0.000000023100 -457.775070653707 -0.000000000513 -457.775070653792 -0.000000000085 -457.775070653798 -0.000000000006 -457.775070654 17 4.560949207019e+02 -2.119948379403e+03 6.782272651524e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88755617e-01 7.61339078e-01 -1.39042851e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.038317307 -0.003274014 0.000032496 -0.008577166 -0.008672049 -0.000016196 0.021103363 0.002252958 -0.000001109 -0.003747896 0.015189222 0.000005271 0.000756587 -0.023731088 -0.000043444 -0.004484970 0.006290184 -0.000027582 0.000196726 -0.004067779 0.000009345 -0.017422199 -0.004228422 0.000035293 0.048175983 -0.013659781 0.000103929 -0.038354682 0.012837614 -0.000092919 0.030681026 0.001680766 -0.000001477 0.002881314 0.006996195 0.000006135 0.007314907 0.001672602 0.000004410 -0.004087780 0.004919093 0.000012047 -0.000689581 -0.006307277 -0.000005670 -0.006485112 -0.001537753 0.000006714 0.004045814 0.013053956 -0.000033767 0.001073452 0.002311812 -0.000010250 -0.003623107 -0.008163647 0.000025054 0.008008304 -0.001081537 0.000016720 0.001552325 0.007518945 -0.000025000 0.048175983 0.011957810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -457.785094027440 -457.785109644317 -0.000015616876 -457.785103797140 0.000005847176 -457.785110317057 -0.000006519916 -457.785110590792 -0.000000273735 -457.785110595202 -0.000000004410 -457.785110596128 -0.000000000926 -457.785110596225 -0.000000000097 -457.785110596233 -0.000000000009 -457.785110596235 -0.000000000002 -457.785110596 10 4.554335649316e+02 -2.104276250531e+03 6.707854172046e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.062502 -14.042996 -9.952076 -9.936385 -9.912723 -9.907655 -9.906876 -9.904269 -9.898584 -9.898567 -9.898473 -0.944775 -0.801262 -0.755316 -0.703238 -0.675089 -0.655722 -0.594722 -0.560047 -0.533898 -0.511276 -0.484025 -0.481197 -0.435677 -0.402515 -0.394853 -0.385529 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2.658232 2.795918 3.759025 3.058495 3.891826 57.411091 57.406695 57.407332 57.398959 57.405417 57.391871 57.395344 57.392546 57.380844 80.094275 80.043470 4.554335649316D+02 PT423.600S 2017-04-25T20:34:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C H H H H H H H H H H -0.432707 0.050229 0.471933 -0.424205 -0.373329 -0.201061 -0.207384 -0.264093 -0.296931 -0.090500 -0.565912 0.222750 0.275115 0.228688 0.230292 0.230919 0.263648 0.190489 0.253668 0.224755 0.213635 0.00000 -9.90766 -9.90688 -9.90427 -9.89858 -9.89857 -9.89847 -0.94478 -0.80126 -0.75532 -0.70324 -0.67509 -0.65572 -0.59472 -0.56005 -0.53390 -0.51128 -0.48402 -0.48120 -0.43568 -0.40252 -0.39485 -0.38553 -0.38378 -0.37315 -0.36992 -0.32322 -0.32145 -0.31566 -0.30196 -0.27805 -0.23785 -0.23031 -0.22425 -0.17190 -0.07535 -0.03573 -0.01540 0.01934 0.04628 0.09716 0.10050 0.10699 0.11105 0.13339 0.13663 0.14091 0.15559 0.15994 0.16876 0.19143 0.19993 0.21939 0.22765 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6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S 1.15913 0.83112 0.82485 0.75362 0.94216 0.95032 1.20606 0.12564 0.17549 0.46611 1.15987 0.83017 0.89967 0.76751 0.90274 1.10985 0.86036 -0.04633 0.23107 0.27654 1.17441 0.81413 0.77070 0.28211 0.82489 0.94421 0.80251 -0.08172 -0.19920 0.19485 1.17433 0.81418 0.74638 0.53463 0.91116 0.91698 0.80251 0.09293 0.15059 0.27242 1.17434 0.81416 0.75065 0.53388 0.94134 0.90471 0.78267 0.09746 0.12670 0.24481 1.17443 0.81418 0.75739 0.51205 0.92138 0.92692 0.75252 0.04928 0.03890 0.24444 1.17443 0.81414 0.75659 0.52355 0.91324 0.93929 0.74664 -0.05025 0.12498 0.24869 1.17439 0.81422 0.75257 0.52592 0.93214 0.90432 0.77409 0.13964 -0.00750 0.25627 1.17437 0.81433 0.77047 0.45785 0.87400 0.92162 0.81070 0.02654 0.18875 0.24355 1.17448 0.81419 0.76853 0.44289 0.91818 0.92946 0.74389 -0.01850 0.06809 0.22878 1.17444 0.81434 0.75484 0.58764 0.92901 0.93056 0.74520 0.12539 0.20947 0.29639 0.51493 0.26954 0.51095 0.21615 0.51620 0.26082 0.51597 0.26030 0.51579 0.25685 0.49501 0.23474 0.51256 0.28311 0.51188 0.24812 0.51241 0.26578 0.51218 0.27868 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C H H H H H H H H H H -0.434491 0.008538 0.473109 -0.416119 -0.370713 -0.191492 -0.191302 -0.266066 -0.282182 -0.070008 -0.567290 0.215531 0.272903 0.222981 0.223723 0.227363 0.270249 0.204332 0.239992 0.221808 0.209135 0.00000 9.82461233e-02 7.96064289e-01 -7.70845433e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2497 2.0234 -0.0020 2.0387 -58.4436 -54.7843 -72.2341 2.1180 -0.0037 -0.0123 3.3771 7.0364 -10.4135 2.1180 -0.0037 -0.0123 -16.0921 0.4745 -0.0170 -2.7780 -0.8370 0.0009 -4.5601 -1.1780 -0.0083 -0.0133 -3058.0475 -343.0133 -79.6840 -21.9965 0.0768 -2.5762 0.0422 0.1331 0.1050 -551.7169 -663.3867 -88.0728 -0.0973 0.0270 -2.9942 0 -457.7851106 4.17E-9 4.907E-5 2.5107583,5.2313903,-7.7421486,1.5746564,-0.0027409,-0.0091224 C01 [X(C9H10N2)] 0.0982461 0.7960643 -0.0007708 @ 0.000025282 0.000072437 -0.000001988 -0.000041267 -0.000100071 -0.000001706 -0.000076057 0.000062249 0.000000350 0.000097259 -0.000050617 -0.000000638 0.000050258 0.000050803 0.000002027 -0.000082573 0.000002827 -0.000000924 0.000031254 -0.000139293 -0.000000519 -0.000011709 0.000086067 0.000000517 0.000074268 0.000125629 0.000008217 0.000086692 -0.000115376 -0.000004551 -0.000037167 0.000122913 -0.000000788 -0.000010897 0.000004587 -0.000001728 -0.000040851 -0.000028208 -0.000000905 -0.000004350 -0.000011713 0.000000188 -0.000017617 0.000028248 0.000000062 -0.000023206 0.000008525 0.000000240 0.000010493 -0.000026161 0.000003475 -0.000019171 -0.000007007 -0.000002199 -0.000047693 0.000011484 -0.000000083 0.000007492 -0.000045173 0.000000974 0.000029559 -0.000052151 -0.000000022 136.1097 AuxInfo=1/0/N:11,10,8,6,7,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s2;s9;s10;s4;s5;s6;s7;s8;s1;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000022091 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:11,10,8,6,7,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s2;s9;s10;s4;s5;s6;s7;s8;s1;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3944.inp" -scrdir="/scratch/" chk=000022091-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 000022091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 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 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| 0.000135 0.000050 0.005722 0.001667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.891938e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.2721332373 130 304 130 39 39 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:11,10,8,6,7,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s2;s9;s10;s4;s5;s6;s7;s8;s1;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.367348 0.000000 1.411449 2.421668 0.000000 2.435964 3.699813 1.421181 0.000000 2.469834 2.861613 1.420493 2.460467 0.000000 3.728166 4.871091 2.450674 1.409985 2.833515 0.000000 3.745037 4.269812 2.442727 2.821045 1.409437 2.441108 0.000000 4.248117 5.110923 2.837011 2.452693 2.460164 1.414761 1.415866 0.000000 2.311577 1.325624 3.615967 4.746502 4.186614 6.024619 5.593962 6.389859 0.000000 3.653111 2.405781 4.827435 6.072571 5.095798 7.276250 6.486772 7.464629 1.452795 0.000000 4.802924 3.674704 6.073515 7.238307 6.442558 8.504013 7.840479 8.778696 2.491851 1.367902 0.000000 2.663064 4.028634 2.188263 1.097928 3.455695 2.177883 3.918973 3.446349 4.840449 6.258198 7.292110 0.000000 2.696549 2.524512 2.171256 3.443220 1.092683 3.926031 2.190671 3.458171 3.796448 4.436515 5.804305 4.348428 0.000000 4.602881 5.831554 3.440446 2.168938 3.929337 1.095839 3.437773 2.181311 6.914309 8.223644 9.405803 2.496895 5.021806 0.000000 4.630805 4.925683 3.432908 3.917146 2.165748 3.435798 1.096106 2.179245 6.241397 6.953224 8.321059 5.015074 2.516800 4.346529 0.000000 5.343008 6.183792 3.931921 3.445121 3.450903 2.183367 2.185127 1.094912 7.472772 8.516221 9.842067 4.350710 4.364592 2.518277 2.515647 0.000000 1.030962 2.090111 2.104042 2.600392 3.385115 4.005034 4.545431 4.806111 2.535681 3.985354 4.932395 2.379009 3.719164 4.697980 5.507895 5.883410 0.000000 2.578368 2.134608 3.988629 4.866771 4.848841 6.238484 6.221235 6.825610 1.109428 2.201988 2.742427 4.706547 4.652966 7.008377 6.985492 7.920506 2.333912 0.000000 3.955893 2.592159 4.897605 6.253857 4.850825 7.322426 6.174019 7.299886 2.166206 1.097883 2.143399 6.618944 4.011170 8.337797 6.479266 8.299822 4.521795 3.140802 0.000000 5.772367 4.556752 6.978144 8.204187 7.199787 9.425819 8.570360 9.599013 3.484611 2.151446 1.094121 8.320785 6.452085 10.363072 8.948146 10.639496 5.980339 3.832476 2.493065 0.000000 4.994137 4.084665 6.359544 7.379890 6.941111 8.718411 8.350532 9.157626 2.772078 2.157115 1.097264 7.268841 6.439564 9.539159 8.938827 10.242947 4.893593 2.562488 3.128067 1.867124 0.000000 C9H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:11,10,8,6,7,4,5,9,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:21NN2C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s2;s9;s10;s4;s5;s6;s7;s8;s1;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 4.4133097 0.4231677 0.3861426 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= 3741 NPrTT= 19176 LenC2= 3438 LenP2D= 12029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 9.03D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -457.587851448591 -457.577848130118 0.010003318473 -457.694307633574 -0.116459503456 -457.490782179731 0.203525453843 -457.773151635128 -0.282369455397 -457.784142542652 -0.010990907524 -457.784943346613 -0.000800803961 -457.785086835851 -0.000143489238 -457.785087725721 -0.000000889871 -457.785114810098 -0.000027084376 -457.785113169541 0.000001640557 -457.785115025356 -0.000001855815 -457.785115042713 -0.000000017357 -457.785115069681 -0.000000026967 -457.785115070732 -0.000000001052 -457.785115070814 -0.000000000082 -457.785115070831 -0.000000000017 -457.785115071 17 4.554335421035e+02 -2.104276159092e+03 6.707853686807e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387174. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.38D-15 1.52D-09 XBig12= 1.17D+03 3.11D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 2.66D+02 5.05D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 1.47D+00 1.71D-01. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 4.96D-04 2.93D-03. 41 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 7.11D-08 2.94D-05. 6 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 4.22D-12 2.34D-07. 1 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 4.92D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.79D-15 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.064 -2.023 106.471 0.004 -0.004 43.530 582.416 -11.308 212.300 0.016 -0.005 61.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT563.900S 2017-04-25T20:37:23.000+02:00 -14.06250 -14.04300 -9.95208 -9.93638 -9.91272 -9.90766 -9.90688 -9.90427 -9.89858 -9.89857 -9.89847 -0.94477 -0.80126 -0.75532 -0.70324 -0.67509 -0.65572 -0.59472 -0.56005 -0.53390 -0.51128 -0.48402 -0.48120 -0.43568 -0.40252 -0.39485 -0.38553 -0.38378 -0.37315 -0.36992 -0.32323 -0.32145 -0.31566 -0.30196 -0.27805 -0.23785 -0.23031 -0.22425 -0.17190 -0.07535 -0.03573 -0.01540 0.01934 0.04628 0.09716 0.10050 0.10699 0.11105 0.13339 0.13662 0.14091 0.15559 0.15994 0.16876 0.19143 0.19993 0.21939 0.22765 0.23197 0.26889 0.27065 0.27862 0.28144 0.29222 0.30828 0.32508 0.32625 0.33263 0.33307 0.34946 0.35764 0.36420 0.36948 0.38618 0.38746 0.39262 0.40529 0.40569 0.41025 0.43071 0.44014 0.44769 0.47358 0.47448 0.48632 0.50453 0.54538 0.56811 0.57869 0.59224 0.59879 0.61056 0.63049 0.65124 0.65643 0.68519 0.74374 0.79094 0.84643 0.86075 0.89184 0.90876 0.92131 0.94655 0.99149 1.00198 1.02308 1.05967 1.09111 1.13231 1.15184 1.17351 1.19214 1.26347 1.29663 1.32784 1.41458 1.48344 1.52311 22.27604 22.34060 22.53841 22.55440 22.55922 22.63460 22.67176 22.68286 22.76951 31.45374 31.53689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C H H H H H H H H H H -0.434481 0.008539 0.473097 -0.416119 -0.370714 -0.191495 -0.191299 -0.266065 -0.282185 -0.070006 -0.567295 0.215532 0.272902 0.222983 0.223723 0.227364 0.270246 0.204334 0.239991 0.221809 0.209137 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.164234 0.008539 0.473097 -0.200586 -0.097812 0.031488 0.032424 -0.038700 -0.077851 0.169985 -0.136349 0.00000 1.04019490e-01 -7.95322937e-01 3.00896687e-04 2.78063573e+02 -2.02274058e+00 1.06470636e+02 3.77776777e-03 -3.63417628e-03 4.35297415e+01 -0.0008 -0.0007 0.0004 4.2189 5.6195 15.9774 59.5161 82.2897 96.8832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.5127 82.2774 96.8653 172.1919 225.1349 251.4576 317.4149 322.0557 408.4814 426.1359 507.1127 559.1809 594.5003 615.0841 635.3812 653.8724 695.2293 760.1905 832.2076 838.7538 897.8750 900.7680 923.2406 950.8031 965.8573 981.6608 989.0383 1006.4282 1019.5279 1076.2816 1124.9094 1169.2015 1177.0757 1206.0639 1267.3905 1277.5826 1289.6374 1328.3216 1386.5528 1421.1604 1446.1185 1484.1117 1525.3612 1554.4825 1600.6413 1617.2076 1630.4368 2974.1576 3096.3711 3110.8080 3126.5313 3130.5972 3141.8115 3164.2142 3182.6020 3210.8638 3385.6037 4.6985 4.1129 1.9921 3.4485 3.7188 4.5751 2.5062 5.1638 2.9200 3.3013 2.8019 5.3835 1.2353 6.4492 5.1232 1.4566 1.9249 1.7208 1.2604 4.5640 1.4007 1.4397 1.5141 1.4757 1.3523 6.0337 1.3076 1.1202 2.1506 1.7479 3.7200 1.0609 1.1184 2.1378 1.4454 1.9266 1.3393 1.3884 4.4698 1.5594 2.1046 2.2467 2.0081 5.6475 4.9133 6.1440 4.1630 1.0874 1.0602 1.0879 1.0933 1.0866 1.0933 1.0985 1.0958 1.1139 1.0744 0.0098 0.0164 0.0110 0.0602 0.1111 0.1704 0.1488 0.3156 0.2871 0.3532 0.4245 0.9918 0.2572 1.4375 1.2186 0.3669 0.5482 0.5859 0.5143 1.8918 0.6653 0.6882 0.7604 0.7860 0.7433 3.4258 0.7536 0.6685 1.3171 1.1929 2.7735 0.8545 0.9130 1.8322 1.3679 1.8527 1.3124 1.4433 5.0630 1.8556 2.5931 2.9156 2.7528 8.0405 7.4167 9.4674 6.5202 5.6674 5.9886 6.2027 6.2969 6.2746 6.3581 6.4799 6.5393 6.7662 7.2559 0.3616 0.0210 6.6120 1.8802 14.2865 0.7616 22.1819 0.9665 0.0333 0.2225 23.6764 2.2900 42.2364 1.4194 12.0055 28.2136 48.4485 84.0915 0.0452 0.7609 2.1485 16.5858 100.3974 4.1972 0.0000 2.5693 1.5228 37.5876 2.2049 33.4145 147.4105 1.8863 13.1285 70.8896 11.5088 96.7262 35.4907 10.9573 7.5584 9.3781 7.9690 104.2454 116.7626 200.2243 11.5346 209.2383 22.0587 45.8449 6.9172 15.7523 8.8018 0.9023 32.5413 34.4294 3.5863 21.3051 0.6890 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.25 0.00 0.00 0.17 0.00 0.00 0.14 0.00 0.00 -0.04 0.00 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