Gaussian 09 GINC-KIMIK2019 CBGUSER 000237783 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.07519999999994 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,5,6,2,3,4,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;s2;s3s4;s1;s6s7;s5s8;s7;s5s10;s1;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17452.inp" -scrdir="/scratch/" chk=000237783.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 000237783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 6 7 7 8 9 10 10 11 12 12 12 7 12 5 6 6 9 11 8 8 10 9 13 11 14 15 16 17 18 1.3776 1.4579 1.2413 1.2118 1.2168 1.3851 1.4039 1.4936 1.3998 1.4132 1.4004 1.1004 1.3804 1.0949 1.0983 1.092 1.0979 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 9 3 3 4 1 1 8 6 6 7 5 5 8 7 7 11 5 5 10 1 1 1 16 16 17 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 9 11 11 4 8 8 8 10 10 7 9 9 8 13 13 11 14 14 10 15 15 16 17 18 17 18 18 115.1288 120.9249 120.2424 118.8327 126.2549 116.8691 116.8602 123.2621 117.7653 118.5605 122.3345 117.1634 120.4952 120.7203 117.2214 122.0525 120.2316 118.9805 120.7836 121.156 116.1525 122.6912 109.7913 101.3524 110.5245 111.5705 112.0486 111.0614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 7 2 2 11 11 2 2 9 9 3 3 4 4 1 1 10 10 1 1 8 8 6 6 7 7 7 7 14 14 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 7 7 12 12 12 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 8 10 16 17 18 8 13 8 13 10 15 10 15 7 9 7 9 6 9 6 9 11 14 11 14 5 13 5 13 5 15 5 15 -84.0235 103.4617 -63.98 177.9357 60.1254 -179.2498 1.6021 0.697 -178.451 179.6417 -0.5798 -0.3055 179.473 -121.4416 57.6071 59.9138 -121.0375 6.8454 -172.1724 179.304 0.2863 172.9784 -6.2746 0.1026 -179.1505 -179.7639 -0.6578 -0.6967 178.4094 -0.0933 -179.8571 179.1461 -0.6176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3368 LenP2D= 12102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.16D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00515 0.00973 0.01685 0.01884 0.01992 0.02017 0.02080 0.02104 0.02205 0.02698 0.03001 0.06073 0.10123 0.10835 0.15651 0.15900 0.15923 0.16003 0.16465 0.17412 0.21913 0.22677 0.24010 0.24399 0.24944 0.25267 0.25624 0.27157 0.32316 0.33755 0.33856 0.33935 0.34035 0.34264 0.34536 0.36255 0.40416 0.41365 0.43358 0.44865 0.47047 0.49350 0.50360 0.56283 0.63884 0.91448 0.96891 RFO step: Lambda=-1.16291529D-07. 1 2 3 0.00254955 0.00000836 0.00000000 0.00000450 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.62758 2.80946 2.50989 2.43651 2.43502 2.62743 2.64823 2.80090 2.69289 2.68415 2.65018 2.05990 2.63417 2.06612 2.06087 2.09114 2.07718 2.08272 2.04859 2.11173 2.10536 2.06604 2.17483 2.05139 2.05668 2.16075 2.09270 2.02139 2.12854 2.02748 2.12712 2.10989 2.02474 2.14854 2.12524 2.07581 2.08191 2.11627 1.99311 2.17372 1.92573 1.82909 1.91565 1.92330 1.93906 1.92812 -1.68480 1.60114 -0.99422 -3.06425 1.14828 -3.12654 0.02027 0.02503 -3.11135 -3.13464 -0.00636 -0.00298 3.12530 -2.59449 0.53655 0.57174 -2.58041 0.13383 -2.99661 3.13644 0.00601 3.02456 -0.09400 0.01615 -3.10240 3.12513 -0.02205 -0.02700 3.10900 -0.01809 3.13825 3.10039 -0.02646 -0.00003 -0.00004 0.00006 0.00004 0.00004 -0.00005 -0.00001 -0.00004 0.00001 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00007 -0.00001 -0.00006 0.00005 0.00003 -0.00008 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00034 0.00010 -0.00001 0.00011 0.00001 -0.00018 0.00009 0.00034 0.00006 0.00018 -0.00003 -0.00001 -0.00002 -0.00001 -0.00007 0.00000 -0.00007 0.00012 -0.00002 0.00012 -0.00009 -0.00038 0.00022 0.00018 0.00111 -0.00102 -0.00011 0.00066 -0.00028 -0.00039 0.00040 -0.00009 -0.00031 0.00034 -0.00043 0.00009 -0.00014 0.00023 -0.00009 -0.00044 -0.00023 0.00032 0.00018 0.00037 -0.00023 0.00448 0.00468 -0.00401 -0.00387 -0.00363 0.00055 0.00063 0.00049 0.00057 -0.00077 -0.00038 -0.00071 -0.00032 -0.00270 -0.00338 -0.00314 -0.00383 -0.00121 -0.00048 -0.00148 -0.00075 0.00045 0.00024 0.00053 0.00032 0.00093 0.00086 0.00025 0.00018 0.00019 -0.00025 0.00039 -0.00004 -0.00004 -0.00009 0.00003 0.00005 0.00003 -0.00012 0.00006 -0.00019 0.00001 0.00002 0.00001 0.00004 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 0.00006 0.00003 -0.00003 0.00000 0.00018 -0.00018 -0.00001 0.00015 -0.00014 -0.00002 0.00015 -0.00014 -0.00001 0.00003 0.00017 -0.00020 0.00001 -0.00005 0.00004 -0.00001 0.00004 -0.00003 -0.00004 -0.00007 0.00005 0.00005 0.00006 -0.00006 0.00137 0.00146 -0.00152 -0.00152 -0.00144 -0.00018 -0.00012 -0.00024 -0.00017 0.00020 0.00015 0.00025 0.00020 -0.00062 -0.00079 -0.00055 -0.00072 0.00006 0.00024 -0.00004 0.00015 -0.00020 -0.00021 -0.00013 -0.00015 0.00021 0.00014 0.00004 -0.00004 -0.00007 -0.00001 -0.00005 0.00000 -0.00006 0.00024 0.00012 0.00004 0.00014 -0.00011 -0.00012 -0.00010 0.00035 0.00008 0.00019 0.00002 -0.00006 -0.00002 0.00000 -0.00006 0.00000 -0.00006 0.00018 0.00001 0.00008 -0.00009 -0.00020 0.00004 0.00017 0.00126 -0.00116 -0.00013 0.00081 -0.00042 -0.00040 0.00043 0.00008 -0.00051 0.00034 -0.00047 0.00013 -0.00015 0.00027 -0.00012 -0.00049 -0.00030 0.00037 0.00023 0.00043 -0.00029 0.00585 0.00614 -0.00553 -0.00539 -0.00507 0.00037 0.00051 0.00026 0.00040 -0.00057 -0.00023 -0.00046 -0.00012 -0.00332 -0.00418 -0.00369 -0.00455 -0.00115 -0.00024 -0.00151 -0.00061 0.00025 0.00003 0.00040 0.00018 0.00114 0.00099 0.00029 0.00014 0.00012 -0.00026 0.00034 -0.00004 2.62751 2.80970 2.51002 2.43655 2.43516 2.62731 2.64812 2.80080 2.69324 2.68424 2.65036 2.05992 2.63411 2.06611 2.06087 2.09108 2.07718 2.08266 2.04876 2.11174 2.10545 2.06595 2.17463 2.05143 2.05685 2.16201 2.09154 2.02126 2.12935 2.02706 2.12672 2.11032 2.02483 2.14803 2.12558 2.07533 2.08205 2.11612 1.99338 2.17360 1.92524 1.82879 1.91601 1.92353 1.93949 1.92783 -1.67895 1.60729 -0.99976 -3.06964 1.14321 -3.12616 0.02078 0.02529 -3.11096 -3.13521 -0.00659 -0.00344 3.12518 -2.59781 0.53237 0.56804 -2.58496 0.13268 -2.99685 3.13493 0.00540 3.02481 -0.09397 0.01655 -3.10223 3.12627 -0.02105 -0.02671 3.10914 -0.01797 3.13799 3.10072 -0.02650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000025 0.009117 0.002548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.175608e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 5 5 6 7 7 8 9 10 10 11 12 12 12 7 12 5 6 6 9 11 8 8 10 9 13 11 14 15 16 17 18 1.3905 1.4867 1.3282 1.2893 1.2886 1.3904 1.4014 1.4822 1.425 1.4204 1.4024 1.0901 1.3939 1.0933 1.0906 1.1066 1.0992 1.1021 -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|-DE/DX = 0.0|-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 7 2 2 9 3 3 4 1 1 8 6 6 7 5 5 8 7 7 11 5 5 10 1 1 1 16 16 17 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 9 11 11 4 8 8 8 10 10 7 9 9 8 13 13 11 14 14 10 15 15 16 17 18 17 18 18 117.3754 120.9935 120.6284 118.3756 124.6086 117.536 117.8389 123.8021 119.9029 115.8171 121.9562 116.1659 121.8751 120.8876 116.0092 123.1024 121.7673 118.9349 119.2848 121.2535 114.1968 124.5449 110.3359 104.7992 109.7584 110.197 111.0998 110.4732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 7 7 7 2 2 11 11 2 2 9 9 3 3 4 4 1 1 10 10 1 1 8 8 6 6 7 7 7 7 14 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 7 7 12 12 12 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 8 10 16 17 18 8 13 8 13 10 15 10 15 7 9 7 9 6 9 6 9 11 14 11 14 5 13 5 13 5 15 5 -96.5321 91.7388 -56.9648 -175.5685 65.7917 -179.1373 1.1612 1.4341 -178.2674 -179.6014 -0.3643 -0.1706 179.0664 -148.6534 30.7419 32.7581 -147.8466 7.6679 -171.693 179.705 0.3441 173.2943 -5.3855 0.9253 -177.7546 179.057 -1.2632 -1.5472 178.1326 -1.0364 179.8085 177.639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.07519999999994 AuxInfo=1/0/N:12,10,11,9,8,7,5,6,2,3,4,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;s2;s3s4;s1;s6s7;s5s8;s7;s5s10;s1;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.430006 0.000000 3.815676 5.075555 0.000000 3.114177 5.594732 2.166381 0.000000 4.189432 1.241279 4.230667 4.580043 0.000000 2.959749 4.756030 1.211835 1.216804 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13227 0.85945 0.93910 0.90316 1.04524 1.30121 1.10708 0.21295 0.42763 0.35230 1.13257 0.85906 0.97001 0.96043 0.94844 1.28498 1.12079 0.22028 0.41201 0.39476 1.13263 0.85887 0.98865 0.90127 1.28066 1.01829 1.04097 0.40041 0.24416 0.26735 1.13261 0.85890 0.98449 0.90690 1.09093 1.24896 1.00702 0.28374 0.39619 0.25193 1.15935 0.83081 0.87625 0.59112 0.98668 1.03047 1.02816 0.00714 0.08998 0.33677 1.15949 0.83058 0.89799 0.57807 1.00884 1.00010 0.97516 0.19645 0.18484 0.14130 1.17432 0.81406 0.76820 0.27100 0.83266 0.90101 0.84188 -0.04809 -0.01762 0.19158 1.17431 0.81388 0.76321 0.37241 0.84911 0.88899 0.86467 -0.06449 -0.09823 0.21475 1.17427 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AuxInfo=1/0/N:12,10,11,9,8,7,5,6,2,3,4,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;s2;s3s4;s1;s6s7;s5s8;s7;s5s10;s1;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.580732 0.000000 4.151644 4.969363 0.000000 2.839715 5.885367 2.282547 0.000000 4.253300 1.328179 4.145073 4.745574 0.000000 2.989130 4.813726 1.289345 1.288556 3.746874 0.000000 1.390453 4.197062 3.626686 2.915137 2.868911 2.542296 0.000000 2.483679 3.645926 2.371962 2.375073 2.429377 1.482172 1.425016 0.000000 3.756991 2.366231 2.773044 3.551572 1.390375 2.448841 2.471454 1.402414 0.000000 2.433118 3.646516 4.743292 4.296935 2.435972 3.798697 1.420392 2.410634 2.785557 0.000000 3.715203 2.371598 4.946238 5.026700 1.401385 4.256316 2.458731 2.776645 2.397713 1.393943 0.000000 1.486702 6.491812 4.956931 3.066471 5.187955 3.691946 2.458599 3.423390 4.691198 3.331398 4.609261 0.000000 4.669816 2.557344 2.523593 3.870763 2.109637 2.684054 3.474314 2.196530 1.090052 3.874268 3.364210 5.559202 0.000000 2.656129 4.520670 5.711227 5.022135 3.417749 4.701009 2.171550 3.408643 3.878157 1.093345 2.151621 3.361907 4.966173 0.000000 4.631204 2.529392 5.986336 6.108020 2.099054 5.341753 3.471764 3.864466 3.348937 2.203737 1.090565 5.456890 4.203272 2.547880 0.000000 2.139692 6.415010 5.702188 3.926935 5.168584 4.417920 2.739995 3.856836 4.934968 3.162898 4.397533 1.106586 5.877757 2.978610 5.092018 0.000000 2.062369 7.472981 5.605353 3.651943 6.153807 4.406994 3.326165 4.308587 5.633826 4.172810 5.518325 1.099198 6.484570 4.035987 6.330796 1.809049 0.000000 2.129037 6.553571 4.510288 2.390443 5.292247 3.261269 2.791650 3.325192 4.588920 3.862964 4.972936 1.102128 5.307142 4.130925 5.898124 1.821350 1.808421 0.000000 1.3328783 0.7903650 0.5180993 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3355 LenP2D= 11998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.18D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -641.334183936108 -641.276143109654 0.058040826454 -640.860961254415 0.415181855239 -640.882474905205 -0.021513650790 -641.641398256865 -0.758923351661 -641.633961438068 0.007436818797 -641.651690945671 -0.017729507603 -641.670548135214 -0.018857189543 -641.670875545788 -0.000327410574 -641.671046029419 -0.000170483632 -641.671076168526 -0.000030139106 -641.671079668734 -0.000003500209 -641.671075540611 0.000004128123 -641.671055075977 0.000020464634 -641.671075451092 -0.000020375115 -641.671076896660 -0.000001445567 -641.671076878435 0.000000018224 -641.671076907342 -0.000000028906 -641.671076911735 -0.000000004393 -641.671076911861 -0.000000000126 -641.671076911892 -0.000000000031 -641.671076912 21 6.399699961273e+02 -2.916303279833e+03 9.279420785294e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28596666e-01 1.53300332e+00 -4.31933910e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.003255247 -0.002786877 0.010551482 0.088899029 -0.038900634 -0.009410711 -0.000972834 -0.076439818 0.066833116 -0.066379869 0.016693828 -0.070890402 -0.063611608 0.033551931 0.007024466 0.061623164 0.052260354 0.005610515 0.000049669 0.009042238 0.004172641 0.016234934 -0.002424277 -0.001263510 -0.016619691 -0.011381444 -0.000194740 -0.003470802 -0.000393340 -0.000315336 0.006077398 0.009808036 0.000751875 -0.016017208 0.003245200 0.004575086 0.003497627 0.007028489 0.000948254 0.000350561 -0.001855757 0.000580943 -0.001794636 -0.007377919 -0.001052340 0.001742980 0.006416202 -0.007020044 -0.004825796 0.002914503 -0.007363325 -0.001527672 0.000599284 -0.003537968 0.088899029 0.028207926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -641.697595274091 -641.697634605853 -0.000039331762 -641.697634075122 0.000000530731 -641.697634565529 -0.000000490407 -641.697634731669 -0.000000166140 -641.697635196553 -0.000000464884 -641.697635228550 -0.000000031997 -641.697635231235 -0.000000002685 -641.697635231267 -0.000000000033 -641.697635231264 0.000000000004 -641.697635231 10 6.390439922582e+02 -2.890085045664e+03 9.156107952702e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823886 -18.822765 -18.814588 -18.766241 -14.235417 -14.164122 -10.019193 -10.010095 -9.989122 -9.987179 -9.965555 -9.965313 -1.133674 -1.034009 -0.994377 -0.977359 -0.860868 -0.788075 -0.757495 -0.696684 -0.664207 -0.616965 -0.585909 -0.524972 -0.517716 -0.498147 -0.486063 -0.463549 -0.453165 -0.449178 -0.447791 -0.426740 -0.418153 -0.404068 -0.391924 -0.351926 -0.308970 -0.297136 -0.290531 -0.278818 -0.257565 -0.255121 -0.220368 -0.211318 -0.157787 -0.104749 -0.086513 0.002845 0.020293 0.041846 0.079213 0.081590 0.092684 0.104653 0.119761 0.122418 0.134648 0.150710 0.158132 0.180611 0.190616 0.198783 0.211402 0.220754 0.226404 0.236947 0.259323 0.271173 0.287927 0.291848 0.297217 0.316418 0.333363 0.340531 0.347981 0.361717 0.367451 0.386065 0.407120 0.444608 0.457497 0.489757 0.503579 0.527138 0.542204 0.561165 0.569030 0.577802 0.580328 0.600544 0.634512 0.665771 0.680030 0.708924 0.745505 0.779162 0.802986 0.814876 0.824233 0.844704 0.869169 0.881509 0.893540 0.923388 0.926606 0.959931 0.960271 1.055421 1.069614 1.100848 1.123843 1.162554 1.192496 1.294151 1.334120 1.400905 1.532949 1.620133 1.678443 1.727809 22.234095 22.475712 22.500992 22.552434 22.604522 22.662244 31.310705 31.361965 41.428274 41.500846 41.516749 41.532526 29.116624 29.116751 29.117235 29.119241 22.046983 22.046345 15.956754 15.953437 15.953198 15.954652 15.958550 15.953775 2.498506 2.324982 2.524491 2.825116 1.990925 2.045952 1.911138 1.944120 1.729919 1.699912 2.072590 1.590953 1.998329 1.979398 1.762878 2.139050 2.152310 1.348248 1.468356 1.412455 1.402882 1.841100 1.609006 1.433476 1.901209 1.368613 2.449542 2.370561 2.513813 2.375069 2.419716 2.123838 2.541943 2.089815 1.810881 2.359923 2.163197 2.486520 2.890037 1.645084 1.654727 1.777750 1.616592 1.994842 1.732568 1.249250 1.387084 2.632187 1.623293 1.855361 2.249737 1.799589 1.368906 1.531948 1.589723 1.715701 1.597529 1.908971 2.462186 1.721554 2.209041 1.915473 1.933648 2.016487 1.885339 2.519728 1.672957 2.354221 2.244157 2.342182 2.254847 2.843790 2.370881 2.624162 2.384491 2.271173 2.338170 2.141199 2.440097 2.464645 2.549782 2.506759 2.465765 2.370346 2.539704 2.530105 2.383484 2.744678 2.639828 2.560566 2.948964 2.830829 2.793304 2.930658 2.775712 2.584412 2.945897 2.685846 2.667605 2.694530 2.980071 3.152172 3.533387 3.697048 4.945291 5.104878 5.255289 5.412912 57.406500 57.402270 57.393382 57.404607 57.399517 57.386794 80.067187 80.070692 105.851837 105.845158 105.843926 105.840130 6.390439922582D+02 PT1251.900S Tue Jan 9 16:51:24 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C H H H H H H -0.280400 -0.303317 -0.133244 -0.161666 0.063280 0.027187 0.270994 0.221379 -0.298126 -0.251922 -0.201245 -0.536663 0.304780 0.265541 0.285477 0.218705 0.239580 0.269660 0.00000 -14.16412 -10.01919 -10.01009 -9.98912 -9.98718 -9.96556 -9.96531 -1.13367 -1.03401 -0.99438 -0.97736 -0.86087 -0.78807 -0.75750 -0.69668 -0.66421 -0.61697 -0.58591 -0.52497 -0.51772 -0.49815 -0.48606 -0.46355 -0.45317 -0.44918 -0.44779 -0.42674 -0.41815 -0.40407 -0.39192 -0.35193 -0.30897 -0.29714 -0.29053 -0.27882 -0.25756 -0.25512 -0.22037 -0.21132 -0.15779 -0.10475 -0.08651 0.00284 0.02029 0.04185 0.07921 0.08159 0.09268 0.10465 0.11976 0.12242 0.13465 0.15071 0.15813 0.18061 0.19062 0.19878 0.21140 0.22075 0.22640 0.23695 0.25932 0.27117 0.28793 0.29185 0.29722 0.31642 0.33336 0.34053 0.34798 0.36172 0.36745 0.38607 0.40712 0.44461 0.45750 0.48976 0.50358 0.52714 0.54220 0.56116 0.56903 0.57780 0.58033 0.60054 0.63451 0.66577 0.68003 0.70892 0.74550 0.77916 0.80299 0.81488 0.82423 0.84470 0.86917 0.88151 0.89354 0.92339 0.92661 0.95993 0.96027 1.05542 1.06961 1.10085 1.12384 1.16255 1.19250 1.29415 1.33412 1.40090 1.53295 1.62013 1.67844 1.72781 22.23410 22.47571 22.50099 22.55243 22.60452 22.66224 31.31070 31.36197 41.42827 41.50085 41.51675 41.53253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82389 -18.82277 -18.81459 -18.76624 -14.23542 -14.16412 -10.01919 -10.01009 -9.98912 -9.98718 -9.96556 -9.96531 -1.13367 -1.03401 -0.99438 -0.97736 -0.86087 -0.78807 -0.75750 -0.69668 -0.66421 -0.61697 -0.58591 -0.52497 -0.51772 -0.49815 -0.48606 -0.46355 -0.45317 -0.44918 -0.44779 -0.42674 -0.41815 -0.40407 -0.39192 -0.35193 -0.30897 -0.29714 -0.29053 -0.27882 -0.25756 -0.25512 -0.22037 -0.21132 -0.15779 -0.10475 -0.08651 0.00284 0.02029 0.04185 0.07921 0.08159 0.09268 0.10465 0.11976 0.12242 0.13465 0.15071 0.15813 0.18061 0.19062 0.19878 0.21140 0.22075 0.22640 0.23695 0.25932 0.27117 0.28793 0.29185 0.29722 0.31642 0.33336 0.34053 0.34798 0.36172 0.36745 0.38607 0.40712 0.44461 0.45750 0.48976 0.50358 0.52714 0.54220 0.56116 0.56903 0.57780 0.58033 0.60054 0.63451 0.66577 0.68003 0.70892 0.74550 0.77916 0.80299 0.81488 0.82423 0.84470 0.86917 0.88151 0.89354 0.92339 0.92661 0.95993 0.96027 1.05542 1.06961 1.10085 1.12384 1.16255 1.19250 1.29415 1.33412 1.40090 1.53295 1.62013 1.67844 1.72781 22.23410 22.47571 22.50099 22.55243 22.60452 22.66224 31.31070 31.36197 41.42827 41.50085 41.51675 41.53253 0.00005 -0.00004 0.58057 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00289 -0.00437 -0.11945 0.02659 -0.02146 0.01209 0.02116 -0.00465 0.02216 0.02339 0.02420 -0.00358 0.02644 -0.01742 -0.00267 0.00219 -0.00071 0.00243 -0.00672 0.01801 -0.00122 0.00531 0.00425 -0.01590 -0.03053 0.01241 0.00378 -0.00162 -0.00534 0.00137 -0.00039 0.01180 -0.00609 0.01031 -0.00017 -0.05226 0.01472 -0.02795 0.00165 0.00246 -0.00049 0.00828 -0.00175 -0.00988 -0.00181 -0.01291 0.00725 0.01948 0.01036 0.02086 0.01298 0.00373 -0.00144 0.00418 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13230 0.85945 0.94001 0.90738 1.04480 1.28897 1.10157 0.22921 0.41183 0.36310 1.13276 0.85892 0.98123 0.97241 0.87289 1.27870 1.13100 0.22889 0.44216 0.42485 1.13279 0.85879 0.99428 0.93382 1.31843 0.92754 1.03260 0.43041 0.21420 0.34150 1.13277 0.85881 0.99275 0.93392 0.97618 1.29688 1.00931 0.24003 0.41302 0.33151 1.15943 0.83080 0.87005 0.64197 0.97232 1.01645 1.01647 0.03217 0.07291 0.35196 1.15965 0.83050 0.89320 0.65270 0.97687 0.97036 0.96410 0.14153 0.12116 0.25546 1.17438 0.81408 0.76873 0.28849 0.82577 0.89826 0.82103 -0.03681 -0.02744 0.18751 1.17435 0.81392 0.76389 0.38693 0.85071 0.87755 0.85911 -0.09846 -0.10643 0.22705 1.17431 0.81409 0.75988 0.52484 0.84620 0.94755 0.81391 0.07159 0.14055 0.18973 1.17436 0.81408 0.75542 0.54330 0.90510 0.95459 0.77073 -0.06902 0.16569 0.24014 1.17438 0.81417 0.76782 0.47737 0.97818 0.81122 0.80033 0.11910 0.04836 0.20029 1.17440 0.81428 0.75101 0.69707 0.88175 0.94130 0.79512 0.15565 0.17528 0.12556 0.49924 0.17376 0.50653 0.22946 0.50598 0.20274 0.51291 0.27192 0.51254 0.24168 0.50886 0.23001 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C H H H H H H -0.278636 -0.323821 -0.184361 -0.185180 0.035465 0.034456 0.286000 0.251363 -0.282636 -0.254373 -0.191219 -0.511419 0.327003 0.264010 0.291277 0.215163 0.245777 0.261130 0.00000 -2.94321687e-01 1.98836975e+00 -4.96878485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7481 5.0539 -1.2629 5.2628 -82.4654 -65.5056 -69.1186 -1.1357 3.6496 -1.2702 -10.1022 6.8576 3.2446 -1.1357 3.6496 -1.2702 -57.2521 30.4349 9.7938 10.3346 42.0124 4.3966 -2.2896 -3.5805 -4.9907 7.2221 -1694.8498 -912.9177 -122.7232 48.5627 -18.5833 -9.6622 22.6073 -36.6776 11.8408 -377.3745 -270.3128 -177.0328 -12.1898 2.3219 7.0945 0 -641.6976352 9.516E-9 4.732E-5 -7.5107299,5.0984375,2.4122924,-0.8443525,2.7133783,-0.9443933 C01 [X(C6H6N2O4)] -0.2943217 1.9883697 -0.4968785 @ 0.000034942 0.000073808 0.000020364 0.000053441 -0.000031498 -0.000010934 -0.000016665 -0.000041502 0.000020109 -0.000041024 0.000020953 0.000001587 -0.000108546 -0.000006215 0.000019220 0.000107761 0.000018047 -0.000038411 -0.000001756 0.000001448 -0.000034569 -0.000174415 -0.000056055 0.000010632 0.000147755 0.000102925 0.000002602 0.000024991 -0.000015074 -0.000002845 0.000012523 -0.000027697 -0.000005777 0.000056414 0.000007371 -0.000014988 -0.000050935 -0.000022451 -0.000005725 -0.000003934 -0.000000549 -0.000002322 -0.000009224 0.000019772 -0.000007922 0.000005858 0.000004737 0.000031883 -0.000013282 -0.000035521 0.000015383 -0.000023901 -0.000012499 0.000001712 164.07519999999994 AuxInfo=1/0/N:12,10,11,9,8,7,5,6,2,3,4,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;s2;s3s4;s1;s6s7;s5s8;s7;s5s10;s1;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000237783 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.07519999999994 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,5,6,2,3,4,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;s2;s3s4;s1;s6s7;s5s8;s7;s5s10;s1;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13780.inp" -scrdir="/scratch/" chk=000237783-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 000237783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000142 0.000046 0.011968 0.002654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.313807e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.7326443358 132 312 132 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:12,10,11,9,8,7,5,6,2,3,4,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;s2;s3s4;s1;s6s7;s5s8;s7;s5s10;s1;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.580732 0.000000 4.151644 4.969363 0.000000 2.839715 5.885367 2.282546 0.000000 4.253300 1.328179 4.145072 4.745574 0.000000 2.989130 4.813726 1.289345 1.288556 3.746873 0.000000 1.390454 4.197062 3.626685 2.915136 2.868910 2.542295 0.000000 2.483679 3.645926 2.371962 2.375073 2.429377 1.482171 1.425015 0.000000 3.756991 2.366231 2.773044 3.551572 1.390374 2.448841 2.471453 1.402414 0.000000 2.433118 3.646516 4.743291 4.296934 2.435972 3.798696 1.420392 2.410634 2.785557 0.000000 3.715203 2.371598 4.946238 5.026700 1.401386 4.256315 2.458730 2.776645 2.397712 1.393943 0.000000 1.486702 6.491812 4.956931 3.066471 5.187955 3.691946 2.458599 3.423390 4.691198 3.331398 4.609261 0.000000 4.669816 2.557344 2.523593 3.870764 2.109637 2.684054 3.474314 2.196530 1.090052 3.874268 3.364210 5.559202 0.000000 2.656129 4.520669 5.711226 5.022134 3.417748 4.701008 2.171550 3.408642 3.878157 1.093345 2.151621 3.361907 4.966173 0.000000 4.631204 2.529392 5.986337 6.108020 2.099055 5.341753 3.471764 3.864467 3.348937 2.203738 1.090566 5.456890 4.203273 2.547880 0.000000 2.139692 6.415009 5.702188 3.926935 5.168583 4.417919 2.739995 3.856836 4.934967 3.162898 4.397532 1.106586 5.877757 2.978610 5.092018 0.000000 2.062369 7.472981 5.605353 3.651942 6.153806 4.406994 3.326165 4.308587 5.633826 4.172810 5.518325 1.099198 6.484571 4.035988 6.330796 1.809050 0.000000 2.129037 6.553570 4.510288 2.390443 5.292246 3.261269 2.791650 3.325191 4.588920 3.862963 4.972935 1.102128 5.307142 4.130925 5.898124 1.821350 1.808420 0.000000 C6H6N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:12,10,11,9,8,7,5,6,2,3,4,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1/rA:18OO1O1O1NNC3C3C3C3C3CHHHHHH/rB:;;;s2;s3s4;s1;s6s7;s5s8;s7;s5s10;s1;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 1.3328785 0.7903650 0.5180993 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= 3570 NPrTT= 18798 LenC2= 3355 LenP2D= 11998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.18D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -641.329940353840 -641.279049950791 0.050890403049 -640.882081754361 0.396968196430 -638.621987394681 2.260094359680 -638.621940400302 0.000046994379 -637.569670713019 1.052269687283 -638.535490199557 -0.965819486538 -628.134955030290 10.400535169268 -641.410462658989 -13.275507628699 -641.324604462116 0.085858196873 -641.654734834619 -0.330130372503 -641.666846062239 -0.012111227620 -641.684767146206 -0.017921083967 -641.693389992059 -0.008622845853 -641.697336341498 -0.003946349439 -641.697617319934 -0.000280978436 -641.697620434107 -0.000003114173 -641.697622660403 -0.000002226296 -641.697622867760 -0.000000207358 -641.697622926838 -0.000000059078 -641.697622929659 -0.000000002821 -641.697622930985 -0.000000001326 -641.697622931263 -0.000000000278 -641.697622931270 -0.000000000007 -641.697622931289 -0.000000000019 -641.697622931 25 6.390440439690e+02 -2.890085281378e+03 9.156109701415e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 7.03D+02 2.12D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 6.43D+02 4.93D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 4.06D+00 2.44D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 3.63D-03 6.03D-03. 47 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 6.19D-07 7.36D-05. 9 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 1.02D-10 1.34D-06. 3 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 1.01D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.636 7.000 113.153 1.104 0.817 45.890 413.464 66.840 272.394 5.508 -2.804 84.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT588.400S Tue Jan 9 16:54:04 2018 -18.82388 -18.82276 -18.81460 -18.76624 -14.23542 -14.16412 -10.01919 -10.01009 -9.98912 -9.98717 -9.96555 -9.96531 -1.13367 -1.03401 -0.99438 -0.97736 -0.86086 -0.78807 -0.75750 -0.69668 -0.66421 -0.61696 -0.58591 -0.52497 -0.51771 -0.49815 -0.48606 -0.46355 -0.45316 -0.44918 -0.44779 -0.42674 -0.41815 -0.40407 -0.39192 -0.35192 -0.30897 -0.29714 -0.29053 -0.27881 -0.25756 -0.25512 -0.22037 -0.21132 -0.15779 -0.10475 -0.08651 0.00285 0.02030 0.04185 0.07922 0.08159 0.09269 0.10466 0.11976 0.12242 0.13465 0.15072 0.15813 0.18061 0.19062 0.19880 0.21141 0.22076 0.22641 0.23702 0.25934 0.27118 0.28793 0.29184 0.29722 0.31650 0.33340 0.34054 0.34798 0.36171 0.36744 0.38605 0.40714 0.44461 0.45748 0.48976 0.50360 0.52714 0.54221 0.56113 0.56900 0.57781 0.58034 0.60053 0.63452 0.66578 0.68003 0.70892 0.74549 0.77917 0.80299 0.81489 0.82423 0.84471 0.86917 0.88151 0.89355 0.92339 0.92662 0.95994 0.96032 1.05543 1.06964 1.10090 1.12386 1.16256 1.19251 1.29421 1.33415 1.40093 1.53294 1.62014 1.67843 1.72779 22.23410 22.47571 22.50099 22.55244 22.60452 22.66225 31.31071 31.36196 41.42828 41.50084 41.51675 41.53252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C C C H H H H H H -0.278637 -0.323821 -0.184364 -0.185162 0.035434 0.034427 0.285958 0.251394 -0.282599 -0.254431 -0.191187 -0.511381 0.326992 0.264033 0.291284 0.215155 0.245770 0.261132 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C C C C C -0.278637 -0.323821 -0.184364 -0.185162 0.035434 0.034427 0.285958 0.251394 0.044393 0.009602 0.100098 0.210677 0.00000 -5.00847174e-01 -1.96496077e+00 4.18688096e-01 1.47636192e+02 7.00041790e+00 1.13153022e+02 1.10408782e+00 8.16767324e-01 4.58897837e+01 -7.5595 -4.0680 -0.0005 -0.0003 -0.0002 6.1625 41.5532 82.5115 103.6729 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 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 41.5484 82.5071 103.6718 142.5115 159.7102 191.4334 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