Gaussian 09 GINC-KIMIK2022 CBGUSER 000267369 EM64L-G09RevD.01 2-Mar-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 172.0972 0 1 AuxInfo=1/0/N:8,7,12,11,9,13,6,10,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,11.1,12.1/rA:23OO1O1NNCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s8;s2s4s5;s4;s11;s3s5s12;s6;s7;s7;s8;s8;s9;s9;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17857.inp" -scrdir="/scratch/" chk=000267369.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 000267369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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 R22 R23 R24 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 6 9 10 13 6 10 11 10 13 22 7 14 8 15 16 9 17 18 19 20 12 21 13 23 1.4238 1.4641 1.2179 1.2105 1.5191 1.4363 1.4009 1.4071 1.4495 1.0305 1.5358 1.1149 1.5355 1.1069 1.1079 1.532 1.1056 1.1043 1.1007 1.1023 1.3556 1.1028 1.4525 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 6 6 10 10 10 13 1 1 1 4 4 7 6 6 6 8 8 15 7 7 7 9 9 17 1 1 1 8 8 19 2 2 4 4 4 12 11 11 13 3 3 5 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 10 11 11 13 22 22 4 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 4 5 5 12 21 21 13 23 23 5 12 12 110.6016 118.131 120.8174 121.036 124.8806 116.945 118.1729 106.8388 107.3822 105.7983 112.6625 107.8031 115.7851 105.2917 109.842 112.9478 111.5187 112.4329 104.9285 105.4574 110.989 111.2949 111.3257 111.7726 106.1066 107.561 106.1426 103.7187 113.8027 114.1512 110.5805 121.1482 122.7881 116.0634 121.4427 115.8259 122.7295 122.5901 121.8988 115.5097 116.7154 129.311 113.9736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 9 6 6 6 10 10 10 11 11 11 6 6 11 11 6 6 10 10 13 13 22 22 10 10 22 22 1 1 1 4 4 4 14 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 4 4 21 21 11 11 23 23 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 6 6 6 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 4 7 14 8 19 20 1 7 14 1 7 14 2 5 2 5 12 21 12 21 2 4 2 4 3 12 3 12 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 13 23 13 23 3 5 3 5 102.9377 -18.1647 -142.3781 9.3692 -112.7912 130.6346 -176.4575 -58.7723 70.2176 4.9669 122.6521 -108.358 0.3756 -179.8005 178.948 -1.2282 179.7321 0.204 1.1981 -178.33 -179.8201 0.3592 -0.2638 179.9155 -179.5294 0.521 0.9193 -179.0303 19.4945 -100.6994 142.5444 -97.8697 141.9364 25.1802 137.4026 17.2086 -99.5475 -13.4959 107.1825 -134.8837 105.5856 -133.736 -15.8022 -136.8746 -16.1963 101.7375 3.26 120.5392 -111.2286 -117.1977 0.0815 128.3137 124.337 -118.3838 9.8484 -0.2195 -179.7658 179.2755 -0.2708 179.4517 -0.6066 -0.9751 178.9667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4570 LenP2D= 16064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.53D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00354 0.00502 0.01083 0.01269 0.01308 0.01443 0.01954 0.02007 0.02287 0.02900 0.03110 0.04361 0.04573 0.04833 0.04961 0.05221 0.05624 0.06087 0.06661 0.06784 0.06948 0.07474 0.08146 0.09603 0.11204 0.11493 0.15468 0.15942 0.16059 0.16656 0.19470 0.21735 0.22163 0.23600 0.24054 0.25089 0.25710 0.26877 0.27486 0.29118 0.29973 0.31417 0.32316 0.32630 0.33063 0.33159 0.33226 0.33344 0.33546 0.34080 0.34175 0.34758 0.35382 0.37468 0.39966 0.41378 0.42824 0.42982 0.44815 0.52628 0.81522 0.97841 RFO step: Lambda=-6.17327004D-08. 1 2 0.00048216 0.00000012 0.00000093 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.74305 2.84177 2.38942 2.38815 2.86973 2.67722 2.62717 2.64668 2.71219 1.93761 2.91993 2.08121 2.92716 2.08789 2.07763 2.91213 2.08707 2.08285 2.08447 2.08833 2.59866 2.06357 2.76038 2.06003 1.90644 2.02374 2.13272 2.12523 2.23410 2.01748 2.03156 1.90075 1.85706 1.90963 1.95488 1.86192 1.97874 1.79226 1.89272 1.95786 1.93279 1.99758 1.88776 1.78483 1.93016 1.96352 1.93694 1.95774 1.89008 1.84449 1.87323 1.87166 1.99625 1.95951 1.91137 2.13632 2.15525 1.99161 2.13885 1.99737 2.14666 2.10461 2.11687 2.06159 2.09517 2.21705 1.97094 1.88671 -0.22355 -2.36742 -0.18993 -2.32720 1.90362 2.95933 -1.27469 0.89993 -0.12446 1.92471 -2.18386 0.01422 -3.13059 3.09827 -0.04654 3.12843 0.01290 0.04798 -3.06755 -3.12790 0.01695 0.00291 -3.13543 -3.13720 0.01209 0.01525 -3.11864 0.54352 -1.50275 2.69667 -1.53163 2.70528 0.62151 2.64332 0.59705 -1.48672 -0.63944 1.42409 -2.74314 1.37812 -2.84153 -0.72557 -2.76582 -0.70229 1.41367 0.51773 2.57424 -1.51714 -1.54098 0.51553 2.70734 2.62544 -1.60124 0.59057 -0.01493 -3.13931 3.09838 -0.02600 3.13636 -0.01357 -0.02191 3.11134 0.00005 -0.00007 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00005 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00011 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00005 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00007 -0.00001 0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00022 -0.00002 -0.00014 -0.00005 0.00002 -0.00002 -0.00008 -0.00013 0.00008 0.00001 0.00004 0.00005 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00006 -0.00005 0.00011 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00037 -0.00041 -0.00029 0.00026 0.00034 0.00036 -0.00023 -0.00014 -0.00019 0.00004 0.00012 0.00008 0.00021 0.00001 -0.00005 -0.00026 -0.00016 -0.00006 0.00012 0.00022 0.00003 0.00024 -0.00009 0.00011 -0.00013 -0.00007 -0.00001 0.00006 0.00040 0.00048 0.00044 0.00017 0.00025 0.00021 0.00020 0.00028 0.00024 -0.00022 -0.00022 -0.00021 -0.00040 -0.00041 -0.00039 -0.00029 -0.00029 -0.00028 -0.00001 -0.00006 0.00001 -0.00002 -0.00007 0.00000 -0.00005 -0.00010 -0.00004 0.00007 0.00007 -0.00004 -0.00004 -0.00002 -0.00010 -0.00003 -0.00010 0.00010 -0.00028 -0.00005 -0.00001 -0.00010 0.00004 -0.00002 0.00000 0.00004 0.00002 0.00007 -0.00003 -0.00007 0.00004 -0.00004 0.00010 0.00007 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00007 0.00000 -0.00003 -0.00005 0.00005 0.00003 0.00009 -0.00011 0.00003 0.00016 0.00002 -0.00013 0.00013 -0.00012 -0.00006 -0.00005 0.00017 -0.00004 -0.00007 0.00001 -0.00001 -0.00003 -0.00015 0.00021 0.00002 0.00005 -0.00009 0.00006 0.00010 0.00006 0.00005 -0.00019 -0.00007 0.00003 0.00003 -0.00006 0.00002 -0.00007 0.00005 0.00000 0.00009 -0.00009 0.00000 0.00007 -0.00007 0.00034 0.00008 0.00021 -0.00010 -0.00025 -0.00025 -0.00049 -0.00028 -0.00035 -0.00095 -0.00074 -0.00081 -0.00014 -0.00007 0.00032 0.00039 0.00030 0.00022 -0.00019 -0.00027 -0.00037 -0.00045 0.00000 -0.00007 0.00022 0.00025 -0.00015 -0.00012 -0.00002 0.00001 -0.00007 -0.00031 -0.00028 -0.00035 -0.00021 -0.00018 -0.00026 0.00000 -0.00006 -0.00014 0.00014 0.00008 0.00000 0.00008 0.00002 -0.00006 0.00010 0.00030 0.00009 0.00029 0.00048 0.00027 0.00035 0.00055 0.00034 -0.00002 -0.00006 0.00006 0.00002 0.00004 0.00000 0.00008 0.00004 0.00009 -0.00023 -0.00006 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00010 0.00004 -0.00002 0.00011 0.00006 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00009 -0.00006 0.00009 -0.00002 0.00006 -0.00010 0.00004 0.00038 0.00001 -0.00028 0.00008 -0.00010 -0.00008 -0.00013 0.00005 0.00004 -0.00006 0.00005 0.00004 -0.00005 -0.00014 0.00018 0.00003 0.00006 -0.00007 0.00006 0.00009 0.00001 0.00000 -0.00009 -0.00005 0.00001 0.00001 -0.00002 0.00003 -0.00005 0.00003 0.00001 0.00008 -0.00008 -0.00002 0.00007 -0.00006 -0.00003 -0.00034 -0.00008 0.00017 0.00009 0.00010 -0.00072 -0.00042 -0.00054 -0.00091 -0.00062 -0.00074 0.00007 -0.00006 0.00027 0.00014 0.00014 0.00016 -0.00007 -0.00005 -0.00034 -0.00021 -0.00009 0.00004 0.00009 0.00019 -0.00016 -0.00006 0.00038 0.00048 0.00037 -0.00014 -0.00003 -0.00014 -0.00001 0.00010 -0.00001 -0.00023 -0.00029 -0.00036 -0.00026 -0.00032 -0.00039 -0.00021 -0.00027 -0.00034 0.00009 0.00024 0.00009 0.00027 0.00041 0.00027 0.00030 0.00045 0.00030 0.00005 0.00001 0.00002 -0.00002 0.00001 -0.00010 0.00005 -0.00006 2.74313 2.84154 2.38937 2.38814 2.86974 2.67724 2.62718 2.64668 2.71219 1.93763 2.91995 2.08118 2.92706 2.08793 2.07761 2.91224 2.08714 2.08282 2.08447 2.08835 2.59866 2.06355 2.76043 2.06003 1.90635 2.02368 2.13281 2.12521 2.23416 2.01738 2.03160 1.90114 1.85706 1.90935 1.95496 1.86182 1.97866 1.79214 1.89277 1.95790 1.93273 1.99762 1.88781 1.78478 1.93002 1.96370 1.93697 1.95780 1.89000 1.84454 1.87331 1.87167 1.99625 1.95942 1.91132 2.13633 2.15526 1.99159 2.13888 1.99731 2.14669 2.10462 2.11694 2.06150 2.09515 2.21713 1.97088 1.88668 -0.22389 -2.36751 -0.18976 -2.32711 1.90372 2.95861 -1.27511 0.89939 -0.12537 1.92409 -2.18459 0.01429 -3.13066 3.09854 -0.04640 3.12857 0.01306 0.04791 -3.06760 -3.12824 0.01674 0.00281 -3.13539 -3.13711 0.01228 0.01509 -3.11870 0.54390 -1.50226 2.69704 -1.53177 2.70525 0.62137 2.64332 0.59715 -1.48673 -0.63967 1.42380 -2.74349 1.37786 -2.84185 -0.72596 -2.76604 -0.70256 1.41333 0.51782 2.57448 -1.51704 -1.54071 0.51594 2.70761 2.62574 -1.60079 0.59087 -0.01488 -3.13930 3.09840 -0.02601 3.13638 -0.01367 -0.02186 3.11128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.001771 0.000482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.928558e-08 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 R22 R23 R24 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 6 9 10 13 6 10 11 10 13 22 7 14 8 15 16 9 17 18 19 20 12 21 13 23 1.4516 1.5038 1.2644 1.2638 1.5186 1.4167 1.3902 1.4006 1.4352 1.0253 1.5452 1.1013 1.549 1.1049 1.0994 1.541 1.1044 1.1022 1.1031 1.1051 1.3751 1.092 1.4607 1.0901 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 A37 A38 A39 A40 A41 A42 A43 6 6 6 10 10 10 13 1 1 1 4 4 7 6 6 6 8 8 15 7 7 7 9 9 17 1 1 1 8 8 19 2 2 4 4 4 12 11 11 13 3 3 5 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 10 11 11 13 22 22 4 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 4 5 5 12 21 21 13 23 23 5 12 12 109.2309 115.9519 122.1958 121.7666 128.0046 115.5931 116.3996 108.905 106.4017 109.4138 112.0062 106.6803 113.3733 102.6892 108.445 112.1774 110.7406 114.4528 108.1608 102.2633 110.59 112.5016 110.9786 112.1701 108.2935 105.6812 107.3279 107.2383 114.3769 112.2715 109.5132 122.4022 123.4866 114.1109 122.5471 114.4407 122.9944 120.5853 121.2874 118.1202 120.0442 127.0278 112.9263 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 9 9 9 6 6 6 10 10 10 11 11 11 6 6 11 11 6 6 10 10 13 13 22 22 10 10 22 22 1 1 1 4 4 4 14 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 4 4 21 21 11 11 23 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 6 6 6 9 9 9 6 6 6 6 6 6 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 4 7 14 8 19 20 1 7 14 1 7 14 2 5 2 5 12 21 12 21 2 4 2 4 3 12 3 12 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 13 23 13 23 3 5 3 108.1006 -12.8087 -135.6433 -10.8823 -133.339 109.0692 169.557 -73.0343 51.5621 -7.1309 110.2778 -125.1258 0.8146 -179.3699 177.5179 -2.6665 179.2461 0.7389 2.7492 -175.7579 -179.2156 0.9712 0.1664 -179.6468 -179.7482 0.6928 0.874 -178.685 31.1415 -86.1012 154.5076 -87.7561 155.0013 35.6101 151.4514 34.2087 -85.1825 -36.6373 81.5944 -157.1702 78.9607 -162.8076 -41.5722 -158.4699 -40.2382 80.9972 29.6636 147.4931 -86.9255 -88.2918 29.5377 155.1191 150.4264 -91.7441 33.8373 -0.8555 -179.8691 177.524 -1.4895 179.7004 -0.7778 -1.2554 -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|-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 0 0 172.0972 AuxInfo=1/0/N:8,7,12,11,9,13,6,10,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,11.1,12.1/rA:23OO1O1NNCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s8;s2s4s5;s4;s11;s3s5s12;s6;s7;s7;s8;s8;s9;s9;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.177285 0.000000 6.186059 4.574409 0.000000 2.363940 2.314304 4.074481 0.000000 4.771179 2.306387 2.268040 2.412257 0.000000 1.423843 2.798392 5.593070 1.519123 3.802187 0.000000 2.385895 2.938747 6.332215 2.542483 4.393488 1.535783 0.000000 2.417487 4.289653 6.916243 3.332964 5.297586 2.441392 1.535535 0.000000 1.464130 4.890937 6.851204 3.247256 5.509854 2.374463 2.441074 1.532000 0.000000 3.703128 1.217914 3.581737 1.436318 1.407122 2.535404 3.086245 4.174247 4.481344 0.000000 2.656381 3.578417 3.608510 1.400870 2.777670 2.539809 3.646408 3.980525 3.458019 2.469863 0.000000 4.009140 4.067285 2.408940 2.404474 2.433473 3.793176 4.782641 5.131446 4.709759 2.849640 1.355641 0.000000 4.989811 3.644398 1.210509 2.868908 1.449500 4.388015 5.181622 5.787107 5.695502 2.532555 2.463488 1.452518 0.000000 2.033387 2.915202 6.018908 2.141580 4.156101 1.114888 2.256375 3.357814 3.222914 2.873755 3.165906 4.345533 4.843377 0.000000 2.986117 3.353085 7.239256 3.403216 5.176803 2.176703 1.106947 2.197762 3.095125 3.798959 4.587826 5.751691 6.093495 2.416219 0.000000 3.288623 2.345039 5.899186 2.633543 3.881705 2.216482 1.107877 2.209888 3.322204 2.671466 3.826523 4.731626 4.837797 2.898984 1.756297 0.000000 3.157197 4.448239 6.601098 3.551752 5.157951 3.102120 2.190059 1.105586 2.191182 4.237029 4.049548 4.997172 5.563455 4.136437 3.009981 2.372076 0.000000 3.208702 5.074906 7.995839 4.368007 6.311406 3.299664 2.192966 1.104333 2.195828 5.133894 5.065028 6.234344 6.871969 4.035127 2.359659 2.846514 1.766156 0.000000 2.061848 5.329143 6.511232 3.436989 5.503999 3.023896 3.226390 2.218005 1.100660 4.707237 3.237163 4.323216 5.430558 3.963540 4.050843 3.902141 2.378392 2.956352 0.000000 2.030811 5.777108 7.877212 4.195732 6.532567 3.120803 3.162731 2.223490 1.102286 5.450834 4.383835 5.662627 6.713978 3.724930 3.511886 4.158942 3.007527 2.399044 1.810925 0.000000 2.185341 4.437885 4.555670 2.127101 3.878524 2.677777 3.836091 3.856560 2.936150 3.437457 1.102781 2.161129 3.479212 3.307297 4.732716 4.280048 4.042915 4.876321 2.597052 3.712543 0.000000 5.699377 2.535818 2.486306 3.339920 1.030520 4.616408 5.042614 6.043238 6.411100 2.087132 3.808126 3.373361 2.138577 4.880385 5.727678 4.374345 5.860175 7.000831 6.448785 7.435119 4.908656 0.000000 4.640804 5.157420 2.689535 3.404176 3.411054 4.681354 5.701319 5.861231 5.255714 3.939656 2.142293 1.090530 2.159495 5.235647 6.691032 5.717214 5.678785 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0.89658 0.91654 0.93302 0.95564 0.97380 0.97888 0.98248 1.00691 1.02132 1.04213 1.05261 1.12830 1.14498 1.15492 1.16614 1.19482 1.23087 1.32148 1.37273 1.42263 1.50913 1.66628 1.69652 1.74633 22.29730 22.39133 22.43045 22.51055 22.52572 22.57822 22.65542 22.69230 31.45398 31.48398 41.51370 41.55045 41.56027 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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|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|V|V|V|V|V|V|V|V|V|V|V -18.79201 -18.75403 -18.74392 -14.06663 -14.04570 -10.04848 -10.01412 -10.01373 -9.97156 -9.96302 -9.92125 -9.91881 -9.91601 -1.01059 -0.99122 -0.98346 -0.89502 -0.84570 -0.74156 -0.73059 -0.69340 -0.62827 -0.59748 -0.56542 -0.56132 -0.51330 -0.50573 -0.47959 -0.47325 -0.44009 -0.43039 -0.42011 -0.40314 -0.39222 -0.38477 -0.37171 -0.36712 -0.36109 -0.35399 -0.34064 -0.31595 -0.30895 -0.29959 -0.25057 -0.24642 -0.24193 -0.21531 -0.21502 -0.07320 -0.02996 0.03618 0.05568 0.06147 0.07024 0.07693 0.08448 0.08775 0.09666 0.10829 0.12055 0.12955 0.14184 0.15314 0.16685 0.17370 0.18813 0.19797 0.20990 0.21878 0.22616 0.23358 0.23717 0.25008 0.25530 0.27318 0.28087 0.28408 0.30093 0.30442 0.31577 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S 1.13234 0.85940 0.94385 0.89567 1.16634 1.10647 1.16400 0.34408 0.29092 0.37650 1.13242 0.85927 0.96769 0.84063 1.26259 1.06742 1.09166 0.40041 0.22672 0.38494 1.13243 0.85925 0.97170 0.82971 1.06882 1.29636 1.05095 0.21448 0.43106 0.35761 1.15925 0.83098 0.82855 0.71878 0.97708 0.97448 1.12030 0.16582 0.07658 0.37898 1.15925 0.83101 0.83311 0.73732 0.97942 0.99507 1.12573 0.15534 0.16328 0.44152 1.17454 0.81401 0.75926 0.53224 0.75069 0.80754 0.94689 -0.00062 0.05045 0.15371 1.17426 0.81423 0.72797 0.62680 0.89766 0.90312 0.87996 0.16961 0.12640 0.15377 1.17425 0.81428 0.72632 0.61461 0.92118 0.85511 0.90560 0.22112 0.08489 0.14931 1.17443 0.81416 0.75106 0.59559 0.86679 0.92130 0.80098 0.15591 0.12960 0.10188 1.17441 0.81439 0.79356 0.12850 0.85404 0.86815 0.80260 0.13153 0.07256 0.15707 1.17444 0.81415 0.77006 0.44201 0.95950 0.83346 0.78500 0.05605 0.02904 0.19374 1.17424 0.81422 0.74379 0.51956 0.89515 0.93313 0.84563 -0.01268 0.17959 0.22986 1.17452 0.81408 0.79791 0.20632 0.88913 0.84011 0.78460 0.08037 0.10481 0.14913 0.51196 0.20591 0.51129 0.24895 0.50523 0.21464 0.51360 0.24849 0.51313 0.23818 0.51970 0.25671 0.51709 0.25126 0.50123 0.21146 0.47912 0.16651 0.50789 0.24159 -5.2796 -0.9413 0.2783 5.3701 -81.0288 -78.1126 -76.6337 5.5263 -5.9731 0.1786 -2.4371 0.4791 1.9580 5.5263 -5.9731 0.1786 -70.0669 -17.3433 -15.2683 5.1426 36.9211 -7.8841 12.3695 11.0468 -13.4646 11.1862 -2436.1038 -689.4400 -267.3584 184.3393 -118.1264 44.0804 -44.7162 -52.5779 -53.4982 -465.6092 -437.2155 -154.4871 13.5884 -16.0243 19.7528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:8,7,12,11,9,13,6,10,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,11.1,12.1/rA:23OO1O1NNCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s8;s2s4s5;s4;s11;s3s5s12;s6;s7;s7;s8;s8;s9;s9;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.189331 0.000000 6.309833 4.686594 0.000000 2.416931 2.350681 4.128391 0.000000 4.772611 2.348302 2.339477 2.364275 0.000000 1.451557 2.774932 5.645531 1.518597 3.745705 0.000000 2.400247 3.128827 6.384441 2.540105 4.418847 1.545160 0.000000 2.426709 4.444913 6.757341 3.181762 5.178821 2.416273 1.548987 0.000000 1.503800 5.056833 7.098912 3.360936 5.656001 2.409645 2.405863 1.541032 0.000000 3.708849 1.264428 3.662771 1.416724 1.400562 2.489226 3.161510 4.145517 4.622293 0.000000 2.741286 3.611842 3.652814 1.390238 2.723073 2.547285 3.558178 3.658186 3.559560 2.452281 0.000000 4.111453 4.141111 2.440110 2.425047 2.413909 3.822697 4.735677 4.832357 4.866232 2.876823 1.375150 0.000000 5.063005 3.696992 1.263754 2.867671 1.435228 4.385833 5.174079 5.578597 5.882194 2.548886 2.463517 1.460728 0.000000 2.093485 2.605412 6.024793 2.116403 3.980591 1.101328 2.225009 3.373834 3.248650 2.662766 3.249348 4.419947 4.801081 0.000000 2.854872 3.623918 7.368236 3.438876 5.288078 2.165303 1.104864 2.198237 2.807371 3.945588 4.526013 5.747548 6.153961 2.409276 0.000000 3.339459 2.615746 6.006895 2.661755 3.976064 2.208797 1.099434 2.240092 3.392439 2.812120 3.776503 4.729942 4.881993 2.762554 1.785134 0.000000 2.925708 4.503739 6.076171 3.059524 4.766913 2.840674 2.195995 1.104431 2.193904 3.982413 3.257107 4.228072 4.978272 3.908932 3.098435 2.492955 0.000000 3.360703 5.239392 7.725516 4.242351 6.135471 3.387597 2.218330 1.102196 2.207151 5.091449 4.743862 5.875773 6.579572 4.228973 2.471779 2.757651 1.788515 0.000000 2.113348 5.799076 7.119189 3.813994 6.006650 3.210346 3.357483 2.234879 1.103054 5.166668 3.597545 4.775918 5.970574 4.105113 3.883267 4.234552 2.447508 2.816479 0.000000 2.113675 5.705253 8.137822 4.252776 6.583742 3.044826 2.899970 2.210628 1.105099 5.446529 4.574371 5.911063 6.903850 3.630076 2.879730 3.961864 3.093532 2.449070 1.803416 0.000000 2.254998 4.440742 4.594523 2.093196 3.810974 2.667138 3.678358 3.437478 2.947068 3.394802 1.091994 2.172317 3.475929 3.447989 4.568641 4.163112 3.132292 4.494056 2.760250 3.936844 0.000000 5.684537 2.544438 2.529988 3.284208 1.025338 4.545490 5.092037 5.977662 6.564059 2.062419 3.748294 3.343087 2.102338 4.646534 5.879623 4.497469 5.583081 6.870798 6.973898 7.455621 4.835481 0.000000 4.728637 5.230884 2.736062 3.414174 3.410499 4.700081 5.611299 5.483261 5.373161 3.966737 2.153241 1.090123 2.196165 5.338541 6.632038 5.677896 4.801092 6.495560 5.065222 6.421254 2.536101 4.260352 0.000000 1.6450021 0.5273525 0.4453092 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4566 LenP2D= 16052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.46D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -644.926348684115 -644.612202662117 0.314146021998 -645.150298134283 -0.538095472166 -645.227163497309 -0.076865363026 -645.236887654154 -0.009724156845 -645.239161272585 -0.002273618431 -645.239406554923 -0.000245282338 -645.239423740235 -0.000017185312 -645.239427124265 -0.000003384030 -645.239367782827 0.000059341438 -645.239367487216 0.000000295611 -645.239368109855 -0.000000622639 -645.239368204703 -0.000000094847 -645.239368226587 -0.000000021884 -645.239368229128 -0.000000002541 -645.239368229200 -0.000000000073 -645.239368229219 -0.000000000019 -645.239368229 17 6.428102464396e+02 -3.140037328914e+03 1.036154150609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07716652e+00 -3.70350532e-01 1.09490145e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001611329 0.001028153 -0.015713562 -0.018431926 0.064192822 0.007848749 0.074108091 -0.026202458 0.018012505 0.012856999 -0.006780162 0.005847551 -0.018235939 -0.010619017 -0.008770529 0.011678407 0.006427289 -0.009501612 0.001571350 0.018594040 0.005287361 -0.007161336 -0.004010136 0.014144388 -0.007788523 -0.009989950 -0.004051101 0.014231966 -0.050130239 -0.008799971 -0.017077040 0.008894061 -0.003942946 0.016205128 -0.013601926 0.001683696 -0.055281800 0.034597741 -0.009628860 0.001927203 0.000784996 0.009832653 0.000696623 -0.003078519 -0.002665753 -0.001396588 -0.003114118 -0.005735996 0.000908493 -0.000718930 -0.002060378 0.000718185 -0.000385954 -0.001341637 -0.004088253 -0.004024705 0.004823802 -0.002772999 -0.003265035 0.005146536 0.004190018 0.006725467 0.002374193 -0.003307911 -0.004209975 -0.002005572 -0.001938820 -0.001113443 -0.000783517 0.074108091 0.017646192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -645.255432541051 -645.255449443591 -0.000016902540 -645.255448020596 0.000001422995 -645.255449656734 -0.000001636138 -645.255449673193 -0.000000016459 -645.255449682681 -0.000000009488 -645.255449683602 -0.000000000921 -645.255449683651 -0.000000000049 -645.255449683681 -0.000000000030 -645.255449684 9 6.423365571026e+02 -3.129656191946e+03 1.031144324571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 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 V V V V V V V V V V V -18.796910 -18.757783 -18.744967 -14.076347 -14.056071 -10.054146 -10.018884 -10.014955 -9.976923 -9.969333 -9.927698 -9.925267 -9.923687 -0.997329 -0.975481 -0.954909 -0.900364 -0.853944 -0.744861 -0.732863 -0.694290 -0.636766 -0.609395 -0.569176 -0.565302 -0.518026 -0.505968 -0.481039 -0.470260 -0.444178 -0.431674 -0.417502 -0.410777 -0.396389 -0.386841 -0.369865 -0.365237 -0.357093 -0.347307 -0.338628 -0.325874 -0.318177 -0.300225 -0.252028 -0.247765 -0.242195 -0.217854 -0.214014 -0.079759 -0.043355 0.026919 0.053070 0.059159 0.068615 0.074546 0.078552 0.089520 0.090847 0.106501 0.114855 0.125401 0.138120 0.141495 0.155187 0.163377 0.180425 0.184944 0.193142 0.197175 0.208844 0.216739 0.235372 0.242387 0.259384 0.263610 0.273545 0.283616 0.293748 0.299276 0.308324 0.316520 0.325697 0.338195 0.351183 0.360929 0.380288 0.382906 0.393931 0.400346 0.405146 0.424169 0.427428 0.444803 0.451250 0.466715 0.484730 0.509423 0.529194 0.544283 0.567771 0.593852 0.640091 0.649842 0.705808 0.718904 0.765150 0.770353 0.779335 0.791607 0.812034 0.820377 0.844514 0.855679 0.867979 0.888253 0.940893 0.945023 0.952148 0.969734 0.982045 0.994734 1.028988 1.042881 1.077934 1.121598 1.124159 1.162650 1.176638 1.191074 1.247345 1.331040 1.340765 1.385151 1.457613 1.678646 1.694012 1.769039 22.290436 22.381186 22.434518 22.495242 22.514011 22.577050 22.631125 22.675583 31.443920 31.473543 41.520460 41.545413 41.556301 29.117522 29.117499 29.117517 22.044508 22.043696 15.958834 15.958166 15.960628 15.955923 15.959350 15.957405 15.956493 15.954047 2.211172 2.400992 2.552130 2.274007 2.204582 1.660021 1.644065 1.716703 1.630416 1.837503 1.638742 1.487399 1.581116 1.412315 1.349592 1.257445 1.161008 1.287495 1.578963 1.594907 1.920162 1.320880 1.921649 1.397815 2.301843 1.480557 1.387407 1.230837 1.489865 2.098492 2.263092 2.173236 2.347647 1.820886 2.431749 1.844539 2.217027 2.066783 2.084698 1.679668 1.660356 1.364825 1.392730 1.453576 1.655747 1.277363 1.504325 1.816425 1.971320 1.746902 1.640161 1.126052 1.548760 1.309318 1.419210 1.658607 1.662849 1.480216 1.864285 1.321398 1.542464 1.416578 1.555216 1.473282 2.153426 1.816721 1.860394 1.711210 1.735587 1.981779 1.872493 2.372107 1.778981 1.705177 2.132602 1.484448 2.524533 2.424943 2.072092 1.775558 1.840971 2.917584 2.078483 2.117960 2.786289 2.276311 2.854600 2.066691 2.261660 2.353728 2.487941 2.632841 2.585609 2.628381 2.811949 2.536020 2.774737 2.726553 2.784433 2.777276 2.835218 2.690904 3.030496 2.898013 2.979984 2.931920 2.880266 3.009619 2.869168 2.746878 2.747086 2.746665 2.848237 2.699650 2.933323 2.788189 2.758508 2.796770 2.891756 3.695376 3.914009 5.153396 5.192560 5.184650 57.401556 57.399602 57.408237 57.394277 57.409334 57.393698 57.372983 57.395315 80.075004 80.075634 105.844253 105.843653 105.843530 6.423365571026D+02 PT1580.500S Fri Mar 2 16:12:32 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C H H H H H H H H H H -0.279569 -0.233756 -0.212363 -0.230787 -0.421050 0.011288 -0.473770 -0.466672 -0.311685 0.203178 -0.057439 -0.322483 0.159005 0.282133 0.239767 0.280133 0.237916 0.248694 0.223591 0.231651 0.287314 0.354374 0.250527 0.00000 -10.05415 -10.01888 -10.01495 -9.97692 -9.96933 -9.92770 -9.92527 -9.92369 -0.99733 -0.97548 -0.95491 -0.90036 -0.85394 -0.74486 -0.73286 -0.69429 -0.63677 -0.60940 -0.56918 -0.56530 -0.51803 -0.50597 -0.48104 -0.47026 -0.44418 -0.43167 -0.41750 -0.41078 -0.39639 -0.38684 -0.36986 -0.36524 -0.35709 -0.34731 -0.33863 -0.32587 -0.31818 -0.30022 -0.25203 -0.24776 -0.24219 -0.21785 -0.21401 -0.07976 -0.04336 0.02692 0.05307 0.05916 0.06862 0.07455 0.07855 0.08952 0.09085 0.10650 0.11485 0.12540 0.13812 0.14149 0.15519 0.16338 0.18043 0.18494 0.19314 0.19717 0.20884 0.21674 0.23537 0.24239 0.25938 0.26361 0.27355 0.28362 0.29375 0.29928 0.30832 0.31652 0.32570 0.33819 0.35118 0.36093 0.38029 0.38291 0.39393 0.40035 0.40515 0.42417 0.42743 0.44480 0.45125 0.46671 0.48473 0.50942 0.52919 0.54428 0.56777 0.59385 0.64009 0.64984 0.70581 0.71890 0.76515 0.77035 0.77933 0.79161 0.81203 0.82038 0.84451 0.85568 0.86798 0.88825 0.94089 0.94502 0.95215 0.96973 0.98205 0.99473 1.02899 1.04288 1.07793 1.12160 1.12416 1.16265 1.17664 1.19107 1.24735 1.33104 1.34077 1.38515 1.45761 1.67865 1.69401 1.76904 22.29044 22.38119 22.43452 22.49524 22.51401 22.57705 22.63113 22.67558 31.44392 31.47354 41.52046 41.54541 41.55630 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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|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|V|V|V|V|V|V|V|V|V|V|V -18.79691 -18.75778 -18.74497 -14.07635 -14.05607 -10.05415 -10.01888 -10.01495 -9.97692 -9.96933 -9.92770 -9.92527 -9.92369 -0.99733 -0.97548 -0.95491 -0.90036 -0.85394 -0.74486 -0.73286 -0.69429 -0.63677 -0.60940 -0.56918 -0.56530 -0.51803 -0.50597 -0.48104 -0.47026 -0.44418 -0.43167 -0.41750 -0.41078 -0.39639 -0.38684 -0.36986 -0.36524 -0.35709 -0.34731 -0.33863 -0.32587 -0.31818 -0.30022 -0.25203 -0.24776 -0.24219 -0.21785 -0.21401 -0.07976 -0.04336 0.02692 0.05307 0.05916 0.06862 0.07455 0.07855 0.08952 0.09085 0.10650 0.11485 0.12540 0.13812 0.14149 0.15519 0.16338 0.18043 0.18494 0.19314 0.19717 0.20884 0.21674 0.23537 0.24239 0.25938 0.26361 0.27355 0.28362 0.29375 0.29928 0.30832 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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0.81417 0.77155 0.43651 0.96470 0.83843 0.77689 0.06691 0.03172 0.19977 1.17428 0.81423 0.74585 0.52939 0.88325 0.93887 0.83093 -0.01658 0.16451 0.23831 1.17456 0.81414 0.79543 0.23240 0.87991 0.84044 0.76535 0.06926 0.11846 0.16103 0.51425 0.19649 0.51161 0.25512 0.50938 0.21193 0.51342 0.25080 0.51118 0.24030 0.51634 0.25558 0.51551 0.25768 0.50686 0.20590 0.48185 0.15928 0.50723 0.23795 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C H H H H H H H H H H -0.276245 -0.266467 -0.247320 -0.191237 -0.395742 -0.015689 -0.453904 -0.461844 -0.308706 0.204915 -0.075078 -0.303034 0.149033 0.289262 0.233265 0.278682 0.235772 0.248514 0.228081 0.226811 0.287239 0.358870 0.254823 0.00000 -2.30491786e+00 -4.84983451e-01 2.38795405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8585 -1.2327 0.6070 6.0175 -81.1040 -78.6745 -78.4557 6.1270 -7.1516 0.6513 -1.6926 0.7369 0.9557 6.1270 -7.1516 0.6513 -85.4538 -27.3445 -13.2240 2.9273 35.1599 -12.2251 10.6172 11.3558 -8.7123 10.8021 -2462.8664 -707.8005 -271.1641 178.8246 -164.2795 28.2366 -8.4449 -89.1908 -20.3498 -468.7019 -448.9365 -158.2284 21.5366 -21.7506 12.7739 0 -645.2554497 9.193E-9 2.826E-5 -1.2583928,0.5478625,0.7105303,4.5552983,-5.3170155,0.4842012 C01[X(C8H10N2O3)] -2.3049179 -0.4849835 0.2387954 @ -0.000112798 -0.000033157 -0.000026946 0.000006430 -0.000039027 0.000005102 0.000002257 0.000017630 -0.000011323 0.000022036 0.000011167 -0.000000724 -0.000018054 -0.000042370 -0.000024585 0.000030678 -0.000034674 0.000062220 0.000010546 0.000006338 0.000022413 -0.000038110 0.000058954 0.000000553 0.000078993 0.000015761 -0.000064845 -0.000012024 0.000064071 -0.000017087 0.000015516 -0.000000295 0.000014487 -0.000037469 -0.000013088 -0.000024226 0.000038248 -0.000007386 0.000026631 -0.000014183 -0.000019647 0.000000543 -0.000011990 -0.000000893 0.000000090 0.000000481 -0.000005665 -0.000002034 0.000025581 -0.000000071 0.000019521 0.000015501 -0.000017136 0.000010417 -0.000007609 -0.000001058 0.000005680 -0.000008473 0.000001229 0.000007125 0.000000726 0.000013936 0.000001409 0.000002016 0.000022366 -0.000003607 0.000011703 0.000003015 -0.000000812 172.0972 AuxInfo=1/0/N:8,7,12,11,9,13,6,10,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,11.1,12.1/rA:23OO1O1NNCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s8;s2s4s5;s4;s11;s3s5s12;s6;s7;s7;s8;s8;s9;s9;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000267369 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:8,7,12,11,9,13,6,10,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,11.1,12.1/rA:23OO1O1NNCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s8;s2s4s5;s4;s11;s3s5s12;s6;s7;s7;s8;s8;s9;s9;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18530.inp" -scrdir="/scratch/" chk=000267369-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 000267369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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| 0.000226 0.000058 0.096169 0.035726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.246505e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 810.9198408930 150 352 150 48 48 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 23 23 23 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 0 0 172.0972 AuxInfo=1/0/N:8,7,12,11,9,13,6,10,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,11.1,12.1/rA:23OO1O1NNCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s8;s2s4s5;s4;s11;s3s5s12;s6;s7;s7;s8;s8;s9;s9;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.189331 0.000000 6.309833 4.686595 0.000000 2.416931 2.350681 4.128391 0.000000 4.772611 2.348302 2.339477 2.364275 0.000000 1.451557 2.774932 5.645532 1.518597 3.745705 0.000000 2.400247 3.128827 6.384441 2.540105 4.418846 1.545160 0.000000 2.426709 4.444914 6.757341 3.181762 5.178821 2.416273 1.548988 0.000000 1.503800 5.056834 7.098912 3.360936 5.656001 2.409645 2.405863 1.541032 0.000000 3.708849 1.264429 3.662771 1.416723 1.400561 2.489226 3.161510 4.145517 4.622293 0.000000 2.741285 3.611843 3.652814 1.390239 2.723073 2.547286 3.558178 3.658186 3.559559 2.452281 0.000000 4.111453 4.141111 2.440110 2.425047 2.413909 3.822697 4.735677 4.832357 4.866232 2.876823 1.375150 0.000000 5.063005 3.696993 1.263754 2.867672 1.435229 4.385834 5.174080 5.578597 5.882195 2.548886 2.463518 1.460728 0.000000 2.093485 2.605413 6.024794 2.116403 3.980590 1.101327 2.225009 3.373834 3.248650 2.662767 3.249348 4.419947 4.801082 0.000000 2.854872 3.623918 7.368237 3.438876 5.288078 2.165303 1.104864 2.198237 2.807371 3.945588 4.526012 5.747548 6.153961 2.409276 0.000000 3.339459 2.615746 6.006895 2.661755 3.976064 2.208797 1.099434 2.240092 3.392439 2.812120 3.776503 4.729942 4.881994 2.762554 1.785133 0.000000 2.925708 4.503739 6.076171 3.059524 4.766914 2.840674 2.195995 1.104430 2.193904 3.982413 3.257108 4.228072 4.978273 3.908932 3.098434 2.492955 0.000000 3.360704 5.239393 7.725517 4.242351 6.135472 3.387598 2.218331 1.102197 2.207151 5.091449 4.743863 5.875773 6.579573 4.228974 2.471779 2.757651 1.788515 0.000000 2.113348 5.799076 7.119189 3.813994 6.006650 3.210346 3.357483 2.234878 1.103054 5.166667 3.597545 4.775918 5.970575 4.105113 3.883267 4.234551 2.447508 2.816479 0.000000 2.113675 5.705254 8.137822 4.252776 6.583742 3.044827 2.899971 2.210628 1.105099 5.446529 4.574371 5.911063 6.903850 3.630076 2.879730 3.961864 3.093531 2.449070 1.803415 0.000000 2.254999 4.440743 4.594522 2.093197 3.810973 2.667138 3.678359 3.437479 2.947068 3.394802 1.091994 2.172317 3.475929 3.447989 4.568642 4.163112 3.132292 4.494057 2.760250 3.936844 0.000000 5.684537 2.544439 2.529988 3.284208 1.025338 4.545490 5.092037 5.977662 6.564059 2.062420 3.748294 3.343086 2.102338 4.646535 5.879624 4.497469 5.583081 6.870798 6.973899 7.455622 4.835480 0.000000 4.728637 5.230884 2.736062 3.414175 3.410500 4.700081 5.611299 5.483261 5.373161 3.966736 2.153241 1.090123 2.196165 5.338542 6.632038 5.677896 4.801093 6.495560 5.065223 6.421254 2.536100 4.260352 0.000000 C8H10N2O3 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 0 0 172.0972 AuxInfo=1/0/N:8,7,12,11,9,13,6,10,5,4,3,2,1/CRV:3.3,4.3,6.3,8.3,11.1,12.1/rA:23OO1O1NNCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s8;s2s4s5;s4;s11;s3s5s12;s6;s7;s7;s8;s8;s9;s9;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6450020 0.5273525 0.4453091 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= 4851 NPrTT= 25056 LenC2= 4566 LenP2D= 16052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.46D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -644.935043203718 -644.490499475537 0.444543728181 -644.993912784878 -0.503413309341 -645.250709173701 -0.256796388823 -645.250960259868 -0.000251086167 -645.254964451336 -0.004004191467 -645.255221302759 -0.000256851424 -645.255340461929 -0.000119159170 -645.255358683074 -0.000018221145 -645.255360742884 -0.000002059810 -645.255392178001 -0.000031435117 -645.255392238414 -0.000000060413 -645.255392314624 -0.000000076210 -645.255392358193 -0.000000043569 -645.255392387262 -0.000000029069 -645.255392388359 -0.000000001098 -645.255392388439 -0.000000000080 -645.255392388458 -0.000000000019 -645.255392388455 0.000000000003 -645.255392388 19 6.423368008216e+02 -3.129656441275e+03 1.031144407172e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 2.93D+02 1.27D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 1.45D+02 1.81D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 7.59D-01 1.11D-01. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 5.81D-04 3.57D-03. 47 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 1.43D-07 4.56D-05. 8 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 1.29D-11 3.46D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 1.96D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.503 -8.435 108.521 6.559 -1.575 65.546 272.358 -36.962 214.648 29.510 -6.899 107.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT953.800S Fri Mar 2 16:16:36 2018 -18.79690 -18.75778 -18.74497 -14.07634 -14.05608 -10.05415 -10.01889 -10.01495 -9.97692 -9.96933 -9.92769 -9.92526 -9.92368 -0.99733 -0.97548 -0.95491 -0.90036 -0.85395 -0.74486 -0.73286 -0.69429 -0.63677 -0.60940 -0.56918 -0.56530 -0.51803 -0.50597 -0.48104 -0.47025 -0.44418 -0.43168 -0.41750 -0.41077 -0.39639 -0.38684 -0.36987 -0.36524 -0.35709 -0.34731 -0.33863 -0.32587 -0.31818 -0.30022 -0.25202 -0.24777 -0.24219 -0.21785 -0.21401 -0.07976 -0.04335 0.02693 0.05307 0.05915 0.06862 0.07455 0.07855 0.08953 0.09086 0.10651 0.11486 0.12539 0.13812 0.14149 0.15520 0.16338 0.18042 0.18495 0.19315 0.19718 0.20884 0.21672 0.23537 0.24241 0.25937 0.26361 0.27352 0.28361 0.29374 0.29922 0.30831 0.31652 0.32570 0.33821 0.35117 0.36095 0.38027 0.38287 0.39396 0.40035 0.40514 0.42416 0.42743 0.44482 0.45128 0.46672 0.48474 0.50941 0.52921 0.54431 0.56776 0.59389 0.64011 0.64984 0.70581 0.71891 0.76516 0.77036 0.77934 0.79161 0.81205 0.82038 0.84453 0.85572 0.86798 0.88826 0.94090 0.94502 0.95214 0.96975 0.98203 0.99475 1.02897 1.04287 1.07793 1.12159 1.12416 1.16265 1.17662 1.19108 1.24735 1.33105 1.34075 1.38512 1.45761 1.67865 1.69402 1.76904 22.29044 22.38119 22.43453 22.49525 22.51402 22.57706 22.63113 22.67559 31.44392 31.47354 41.52047 41.54541 41.55630 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 22 23 O O O N N C C C C C C C C H H H H H H H H H H -0.276325 -0.266435 -0.247313 -0.191255 -0.395649 -0.015316 -0.453969 -0.461774 -0.308724 0.204715 -0.075121 -0.302985 0.148945 0.289215 0.233232 0.278680 0.235738 0.248495 0.228076 0.226807 0.287273 0.358866 0.254824 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.276325 -0.266435 -0.247313 -0.191255 -0.036783 0.273898 0.057943 0.022459 0.146159 0.204715 0.212152 -0.048161 0.148945 0.00000 -2.25829597e+00 -5.29308292e-01 4.73920534e-01 1.43503445e+02 -8.43496126e+00 1.08520866e+02 6.55853072e+00 -1.57472812e+00 6.55461717e+01 -13.5306 -9.1572 -0.0004 -0.0004 0.0008 3.1301 42.2310 59.3775 92.9487 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 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|A|A|A|A|A|A 42.1232 59.2959 92.9000 155.2839 172.6128 209.9071 234.9702 289.4629 372.6072 385.1253 422.3925 501.5845 519.4791 593.3465 596.0034 685.0115 692.8306 701.4945 744.4508 753.6669 770.4849 808.4913 829.8142 875.4922 886.9691 920.1238 939.7591 941.7294 967.5777 1028.4764 1037.5259 1054.3871 1095.2646 1130.3559 1152.4401 1166.8145 1200.8335 1216.5670 1244.5723 1266.1596 1303.3363 1316.9869 1328.0109 1338.2124 1346.7630 1361.9599 1418.8373 1465.1481 1471.6461 1490.8455 1593.0324 1635.2817 1663.5286 3010.7525 3022.5956 3030.1841 3076.1648 3078.9224 3097.9965 3122.1962 3187.5154 3215.8518 3522.9355 3.5173 5.0899 3.5704 3.1825 8.3721 4.6552 3.0994 8.0877 6.3265 4.6568 3.3947 4.2523 6.8121 6.0908 2.2654 2.9237 4.1968 2.3062 4.6050 4.6164 2.1455 1.8759 2.9613 2.1856 1.6635 2.5612 2.3718 3.1178 1.3034 3.8858 2.6535 1.7906 1.7169 1.9785 1.3316 1.9476 2.7209 1.3625 1.3962 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