Gaussian 09 GINC-KIMIK2069 CBGUSER 000260455 EM64L-G09RevD.01 19-Feb-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 270.20039999999983 0 1 AuxInfo=1/0/N:18,19,15,17,12,11,16,10,13,9,14,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s8s13;s13;s7s13;s14;s15;s17s18;s10;s11;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27241.inp" -scrdir="/scratch/" chk=000260455.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260455 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R25 R26 R27 R28 R29 1 1 1 1 4 5 6 6 6 7 8 9 9 10 11 11 12 13 13 13 14 15 15 16 17 17 18 18 19 2 3 10 11 8 8 7 9 23 16 14 10 12 20 12 21 22 14 15 16 17 18 24 25 19 26 19 27 28 1.4439 1.4447 1.7346 1.7912 1.2197 1.2233 1.3648 1.4039 1.0261 1.3063 1.4781 1.3481 1.5066 1.0801 1.3325 1.0788 1.083 1.4123 1.406 1.4772 1.4085 1.3951 1.094 1.1066 1.3919 1.0976 1.4009 1.0925 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 2 2 2 3 3 10 7 7 9 6 4 4 5 6 6 10 1 1 9 1 1 12 9 9 11 14 14 15 8 8 13 13 13 18 7 7 13 14 14 19 15 15 19 17 17 18 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 11 10 11 11 9 23 23 16 5 14 14 10 12 12 9 20 20 12 21 21 11 22 22 15 16 16 13 17 17 18 24 24 13 25 25 19 26 26 19 27 27 18 28 28 119.0571 112.0756 108.9823 111.7757 108.8494 92.842 117.8808 122.3406 119.536 118.9777 123.9241 117.3558 118.7179 129.2489 117.2571 113.4855 110.8417 122.9538 126.2043 110.2944 122.0735 127.6321 112.535 120.7683 126.6966 118.554 121.5695 119.873 122.7827 116.8041 120.4103 120.7803 119.2152 120.0013 117.831 126.8733 115.2823 120.1134 119.2856 120.6006 120.3184 119.7978 119.8836 119.8225 120.0239 120.153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 2 2 3 3 11 11 2 2 3 3 10 10 9 23 7 7 23 23 6 6 4 4 5 5 6 6 12 12 6 6 10 10 1 1 21 21 15 15 16 16 14 14 16 16 14 14 15 15 8 8 13 13 13 13 24 24 14 14 26 26 15 15 27 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 7 7 9 9 9 9 16 16 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 20 9 20 9 20 12 21 12 21 12 21 16 16 10 12 10 12 13 25 13 17 13 17 1 20 1 20 11 22 11 22 9 22 9 22 8 17 8 17 18 24 18 24 7 25 7 25 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 28 -112.1523 67.6905 111.2631 -68.8941 -0.3395 179.5033 114.735 -65.2508 -113.9537 66.0605 0.2151 -179.7706 -179.0325 -4.7221 -2.5719 178.5629 -177.0474 4.0874 179.8506 1.2563 170.9546 -8.4311 -9.56 171.0544 -178.5264 1.6371 0.3737 -179.4629 178.8247 -1.2265 -0.2171 179.7317 -0.0442 -179.9893 179.9406 -0.0045 -179.4914 -0.1272 1.1943 -179.4415 -0.0482 179.2968 179.2781 -1.377 -139.7803 38.9761 40.9143 -140.3292 179.754 -0.0262 0.3529 -179.4273 0.0005 179.859 -179.3393 0.5191 -0.3992 179.8663 179.378 -0.3565 0.2245 179.9587 -179.6338 0.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 7667 LenP2D= 24735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.51D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00311 0.00956 0.01094 0.01367 0.01581 0.01675 0.01744 0.01780 0.01819 0.01837 0.01922 0.01940 0.02083 0.02089 0.02097 0.02116 0.02130 0.02152 0.02192 0.03080 0.04625 0.09420 0.09822 0.09983 0.11074 0.12331 0.14262 0.15175 0.15982 0.16000 0.16003 0.16008 0.16018 0.16050 0.16185 0.18798 0.21730 0.22006 0.22259 0.22557 0.22862 0.23514 0.24384 0.24790 0.24995 0.25139 0.25310 0.29009 0.30539 0.31575 0.32949 0.34023 0.34371 0.34525 0.34725 0.35088 0.35686 0.35961 0.36116 0.38089 0.39324 0.42740 0.43466 0.44344 0.44496 0.45559 0.46092 0.47400 0.49225 0.52048 0.52732 0.58020 0.65472 0.81203 0.89742 0.95108 0.98562 RFO step: Lambda=-2.09446574D-08. 1 2 3 0.00144130 0.00000374 0.00000000 0.00000351 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A44 A45 A46 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 D64 3.08783 3.08760 3.53943 3.62964 2.43944 2.45115 2.59260 2.62928 1.94949 2.50332 2.81353 2.58459 2.82535 2.05144 2.55260 2.05801 2.07199 2.71272 2.70175 2.77723 2.67894 2.65076 2.06613 2.07612 2.65230 2.06434 2.68009 2.06899 2.06770 2.07307 1.95225 1.92304 1.95083 1.92595 1.57552 2.09788 2.10651 2.07880 2.03824 2.13493 2.05998 2.08827 2.20741 2.04774 2.02803 1.90460 2.07455 2.30404 1.89369 2.06821 2.32129 2.02295 2.11026 2.14997 2.03143 2.18275 2.06901 2.15658 2.00606 2.12054 2.13268 2.04579 2.10471 2.08255 2.14385 2.05678 2.10009 2.06339 2.11970 2.09663 2.08966 2.09690 2.08499 2.09311 2.10508 -1.95337 1.18917 1.95699 -1.18366 0.00034 -3.14030 1.97992 -1.16072 -1.98008 1.16246 -0.00061 -3.14125 3.14004 -0.00020 0.00191 -3.13905 -3.14102 0.00120 -3.14148 -0.00143 3.12043 -0.02185 -0.02234 3.11856 -3.14099 -0.00051 -0.00002 3.14046 3.14052 -0.00107 -0.00050 3.14109 0.00073 -3.14087 3.14118 -0.00042 3.14100 0.00014 -0.00305 3.13928 -0.00073 3.14090 -3.14003 0.00159 3.13811 -0.00203 -0.00599 3.13706 -3.14042 0.00094 0.00050 -3.14133 0.00068 -3.14095 -3.14095 0.00061 -0.00056 3.14075 3.14128 -0.00060 -0.00001 -3.14132 -3.14157 0.00030 0.00001 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 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 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00009 -0.00026 -0.00028 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00005 0.00000 0.00012 0.00006 -0.00015 0.00005 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00010 -0.00012 0.00004 0.00004 -0.00008 -0.00006 0.00003 0.00003 -0.00001 0.00004 -0.00003 -0.00006 0.00002 0.00005 -0.00003 0.00004 -0.00001 -0.00006 0.00002 0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00019 -0.00037 -0.00017 -0.00036 -0.00004 -0.00023 0.00012 -0.00010 0.00001 -0.00020 0.00008 -0.00014 0.00027 -0.00017 0.00011 0.00023 0.00054 0.00066 -0.00004 0.00028 0.00433 0.00418 0.00456 0.00441 0.00012 0.00034 -0.00001 0.00022 -0.00004 0.00004 0.00007 0.00015 -0.00009 -0.00018 0.00016 0.00008 -0.00031 -0.00015 0.00021 0.00037 0.00031 0.00027 -0.00017 -0.00021 -0.00062 -0.00091 -0.00009 -0.00038 0.00004 0.00001 -0.00011 -0.00013 -0.00022 -0.00015 -0.00017 -0.00011 0.00021 0.00019 0.00024 0.00021 -0.00005 -0.00003 -0.00012 -0.00009 0.00002 0.00006 -0.00004 -0.00005 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00016 0.00008 -0.00016 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00006 -0.00007 0.00001 0.00004 -0.00005 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00007 -0.00007 0.00000 0.00001 0.00001 -0.00002 0.00005 0.00000 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00014 -0.00030 -0.00014 -0.00030 0.00002 -0.00014 -0.00004 -0.00015 -0.00003 -0.00013 0.00004 -0.00007 0.00011 0.00022 0.00001 -0.00014 -0.00010 -0.00025 0.00024 0.00031 0.00073 0.00073 0.00074 0.00074 -0.00021 -0.00002 -0.00007 0.00012 0.00024 0.00019 0.00011 0.00005 -0.00009 -0.00003 0.00004 0.00010 -0.00006 -0.00007 -0.00004 -0.00005 0.00004 0.00003 0.00002 0.00002 -0.00015 -0.00023 -0.00013 -0.00021 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00004 -0.00001 0.00005 0.00007 0.00010 0.00011 -0.00008 -0.00009 -0.00002 -0.00004 0.00008 0.00016 -0.00030 -0.00033 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00004 -0.00010 0.00027 0.00015 -0.00031 0.00005 -0.00003 -0.00001 0.00004 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00006 -0.00006 0.00003 0.00016 -0.00019 0.00005 0.00009 -0.00014 -0.00007 0.00007 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00067 -0.00031 -0.00066 -0.00002 -0.00037 0.00008 -0.00025 -0.00001 -0.00033 0.00012 -0.00020 0.00038 0.00005 0.00012 0.00010 0.00044 0.00042 0.00020 0.00059 0.00506 0.00492 0.00530 0.00515 -0.00009 0.00032 -0.00007 0.00034 0.00020 0.00023 0.00018 0.00021 -0.00018 -0.00021 0.00020 0.00018 -0.00037 -0.00021 0.00017 0.00032 0.00035 0.00030 -0.00015 -0.00020 -0.00077 -0.00114 -0.00022 -0.00059 0.00006 -0.00001 -0.00008 -0.00016 -0.00019 -0.00017 -0.00014 -0.00013 0.00026 0.00025 0.00034 0.00033 -0.00013 -0.00012 -0.00014 -0.00013 3.08790 3.08776 3.53913 3.62930 2.43943 2.45114 2.59265 2.62927 1.94948 2.50333 2.81356 2.58461 2.82532 2.05143 2.55262 2.05800 2.07197 2.71271 2.70176 2.77725 2.67892 2.65076 2.06612 2.07611 2.65230 2.06434 2.68006 2.06899 2.06770 2.07303 1.95215 1.92332 1.95097 1.92564 1.57557 2.09785 2.10650 2.07883 2.03823 2.13494 2.05994 2.08830 2.20742 2.04780 2.02797 1.90463 2.07470 2.30385 1.89374 2.06830 2.32115 2.02287 2.11033 2.14998 2.03141 2.18278 2.06900 2.15658 2.00601 2.12059 2.13267 2.04584 2.10468 2.08254 2.14388 2.05676 2.10007 2.06340 2.11972 2.09665 2.08964 2.09690 2.08499 2.09311 2.10508 -1.95369 1.18850 1.95667 -1.18432 0.00032 -3.14067 1.97999 -1.16097 -1.98010 1.16213 -0.00050 -3.14146 3.14041 -0.00015 0.00203 -3.13896 -3.14058 0.00162 -3.14128 -0.00084 3.12550 -0.01694 -0.01704 3.12371 -3.14108 -0.00019 -0.00009 3.14080 3.14072 -0.00084 -0.00033 3.14130 0.00055 -3.14108 3.14138 -0.00024 3.14063 -0.00007 -0.00288 3.13960 -0.00038 3.14120 -3.14018 0.00139 3.13734 -0.00316 -0.00621 3.13647 -3.14036 0.00092 0.00041 -3.14149 0.00050 -3.14112 -3.14108 0.00049 -0.00030 3.14100 -3.14157 -0.00027 -0.00014 -3.14144 3.14147 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.008809 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.517952e-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 R25 R26 R27 R28 R29 1 1 1 1 4 5 6 6 6 7 8 9 9 10 11 11 12 13 13 13 14 15 15 16 17 17 18 18 19 2 3 10 11 8 8 7 9 23 16 14 10 12 20 12 21 22 14 15 16 17 18 24 25 19 26 19 27 28 1.634 1.6339 1.873 1.9207 1.2909 1.2971 1.3719 1.3914 1.0316 1.3247 1.4889 1.3677 1.4951 1.0856 1.3508 1.0891 1.0964 1.4355 1.4297 1.4696 1.4176 1.4027 1.0933 1.0986 1.4035 1.0924 1.4182 1.0949 1.0942 -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|-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 A44 A45 A46 2 2 2 3 3 10 7 7 9 6 4 4 5 6 6 10 1 1 9 1 1 12 9 9 11 14 14 15 8 8 13 13 13 18 7 7 13 14 14 19 15 15 19 17 17 18 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 11 10 11 11 9 23 23 16 5 14 14 10 12 12 9 20 20 12 21 21 11 22 22 15 16 16 13 17 17 18 24 24 13 25 25 19 26 26 19 27 27 18 28 28 118.7783 111.8557 110.1823 111.7742 110.349 90.2705 120.1994 120.6942 119.1063 116.7826 122.3224 118.0284 119.6492 126.4754 117.3269 116.1977 109.1253 118.8628 132.0119 108.5003 118.4998 132.9999 115.9063 120.9093 123.1845 116.3925 125.0621 118.5453 123.5628 114.9389 121.4982 122.1938 117.2152 120.591 119.3212 122.8338 117.8449 120.3264 118.2238 121.4499 120.1279 119.7285 120.1436 119.4611 119.9265 120.6123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 2 2 3 3 11 11 2 2 3 3 10 10 9 23 7 7 23 23 6 6 4 4 5 5 6 6 12 12 6 6 10 10 1 1 21 21 15 15 16 16 14 14 16 16 14 14 15 15 8 8 13 13 13 13 24 24 14 14 26 26 15 15 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 10 10 10 10 10 10 11 11 11 11 11 11 7 7 9 9 9 9 16 16 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 20 9 20 9 20 12 21 12 21 12 21 16 16 10 12 10 12 13 25 13 17 13 17 1 20 1 20 11 22 11 22 9 22 9 22 8 17 8 17 18 24 18 24 7 25 7 25 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 -111.9196 68.1345 112.1271 -67.8188 0.0197 -179.9261 113.4408 -66.5046 -113.4505 66.6041 -0.035 -179.9805 179.9108 -0.0113 0.1093 -179.8545 -179.9674 0.0688 -179.9936 -0.0817 178.7876 -1.2521 -1.2801 178.6802 -179.9653 -0.0291 -0.0011 179.935 179.9386 -0.0612 -0.0289 179.9713 0.0417 -179.9585 179.9761 -0.0241 179.9659 0.0081 -0.1748 179.8674 -0.0418 179.9601 -179.9107 0.0912 179.8002 -0.1161 -0.3433 179.7405 -179.9328 0.0536 0.0284 -179.9851 0.039 -179.963 -179.9629 0.0351 -0.0322 179.9517 -180.0181 -0.0343 -0.0008 -179.9845 180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 270.20039999999983 AuxInfo=1/0/N:18,19,15,17,12,11,16,10,13,9,14,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s8s13;s13;s7s13;s14;s15;s17s18;s10;s11;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.443870 0.000000 1.444653 2.489567 0.000000 9.612560 9.996422 10.569371 0.000000 8.025398 8.556651 8.985665 2.156292 0.000000 3.933986 4.816382 4.790782 6.164359 4.312985 0.000000 4.596460 5.377276 5.366409 5.291799 3.729546 1.364780 0.000000 8.531940 9.011375 9.446395 1.219666 1.223345 4.996985 4.120848 0.000000 2.547591 3.499915 3.489490 7.390985 5.624400 1.403920 2.371840 6.255788 0.000000 1.734592 2.641234 2.637246 7.967617 6.434280 2.486637 2.900069 6.869618 1.348124 0.000000 1.791248 2.641188 2.639639 9.602643 7.766523 3.636018 4.734794 8.501935 2.363071 2.554505 0.000000 2.576814 3.502774 3.495426 8.463889 6.546854 2.485566 3.734119 7.348527 1.506553 2.388710 1.332531 0.000000 6.828496 7.496375 7.495204 3.603036 2.839135 3.648528 2.385443 2.537687 4.754705 5.094207 7.117456 6.102684 0.000000 8.040980 8.586018 8.806151 2.308473 2.327856 4.751694 3.590824 1.478067 5.922775 6.318276 8.267157 7.204820 1.412307 0.000000 6.802069 7.510494 7.252106 4.727347 4.236988 4.236607 2.908901 3.802586 5.084491 5.110159 7.379605 6.529232 1.405972 2.422728 0.000000 5.893262 6.654258 6.640912 4.195310 2.638126 2.301366 1.306251 2.986159 3.567346 4.205697 5.903383 4.786635 1.477250 2.522182 2.495599 0.000000 9.052023 9.542812 9.742244 2.684818 3.562572 6.021976 4.768363 2.458906 7.106985 7.332924 9.454742 8.460650 2.447942 1.408518 2.797394 3.810470 0.000000 7.965544 8.582551 8.358736 4.915369 5.011652 5.613883 4.268745 4.271665 6.415960 6.315057 8.680547 7.883306 2.435296 2.795295 1.395111 3.781933 2.416495 0.000000 9.019781 9.542878 9.544602 4.074859 4.744480 6.381252 5.039840 3.749494 7.317738 7.332672 9.637991 8.757069 2.821800 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3.739115 7.621780 1.495108 2.431348 1.350779 0.000000 7.034090 7.814920 7.809724 3.715048 2.925065 3.656522 2.412767 2.576931 4.808090 5.163552 7.218881 6.110700 0.000000 8.441208 9.218235 9.211631 2.385246 2.410356 4.874076 3.753689 1.488856 6.123355 6.576047 8.513712 7.337706 1.435512 0.000000 6.833698 7.506335 7.502548 4.817529 4.344101 4.175283 2.803372 3.838383 5.026837 4.993864 7.396787 6.471475 1.429702 2.435027 0.000000 6.031214 6.903382 6.899995 4.388455 2.787989 2.296727 1.324702 3.103116 3.579229 4.216882 5.946995 4.760132 1.469644 2.577680 2.492386 0.000000 9.447125 10.154682 10.147908 2.697290 3.641957 6.129680 4.900748 2.450777 7.296223 7.575285 9.707883 8.591749 2.489354 1.417636 2.812635 3.865151 0.000000 8.030894 8.618896 8.614465 4.980438 5.125410 5.577680 4.205737 4.301804 6.390960 6.239132 8.731548 7.851607 2.479648 2.816897 1.402723 3.798848 2.437082 0.000000 9.273393 9.895068 9.889154 4.100064 4.847070 6.427836 5.086914 3.761167 7.415983 7.438316 9.809944 8.821276 2.876358 2.447224 2.444614 4.344374 1.403536 1.418244 0.000000 2.578665 3.340913 3.336986 8.418060 6.907901 2.938028 2.850791 7.167798 2.244218 1.085574 3.746232 3.492935 4.798354 6.233855 4.350946 4.137436 7.075922 5.478640 6.763738 0.000000 2.621337 3.335041 3.339114 11.129467 9.012660 4.674873 5.868161 9.861673 3.482796 3.742699 1.089053 2.239904 8.274241 9.545222 8.483316 6.970139 10.763366 9.820422 10.892083 4.774509 0.000000 3.749417 4.740585 4.743963 8.688830 6.489763 2.713180 4.083542 7.462967 2.263120 3.433208 2.155941 1.096450 6.304652 7.396126 6.886122 4.866157 8.728628 8.287615 9.124842 4.450756 2.696360 0.000000 4.719868 5.720064 5.721054 6.314255 4.177341 1.031626 2.095572 5.066526 2.096789 3.365751 3.949531 2.614611 3.980035 4.989244 4.780507 2.512899 6.344029 6.168956 6.847318 3.948597 4.836110 2.420037 0.000000 5.861598 6.509196 6.507499 5.797941 5.023197 3.713151 2.406214 4.726072 4.310708 4.066630 6.595400 5.797991 2.160842 3.419541 1.093350 2.651226 3.905935 2.173483 3.440016 3.326273 7.683926 6.353241 4.500337 0.000000 6.555941 7.467254 7.464495 4.030409 2.030129 2.556452 2.130737 2.767227 3.946256 4.850421 6.152129 4.859977 2.207974 2.814817 3.473970 1.098635 4.223915 4.679512 4.985882 4.966387 7.099202 4.715171 2.304003 3.743020 0.000000 10.479761 11.196398 11.188930 2.279598 3.886109 7.029205 5.864258 2.591168 8.252939 8.606804 10.654639 9.494496 3.462102 2.160503 3.904644 4.734983 1.092401 3.439382 2.182470 8.144082 11.694671 9.551000 7.138248 4.997822 4.910058 0.000000 8.124753 8.617783 8.614307 6.044828 6.203905 6.177926 4.827581 5.396430 6.806117 6.436112 9.046290 8.296794 3.463855 3.911732 2.165528 4.657858 3.430851 1.094861 2.183953 5.546634 10.130602 8.847281 6.882568 2.502084 5.618432 4.351206 0.000000 10.210808 10.784527 10.778318 4.720057 5.788403 7.503340 6.152852 4.618582 8.454739 8.402342 10.834430 9.877755 3.970537 3.438120 3.438514 5.438430 2.167823 2.188401 1.094181 7.665532 11.920194 10.206308 7.939918 4.349247 6.066344 2.519427 2.525240 0.000000 0.8175443 0.1205204 0.1078739 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= 205 205 205 205 205 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 7543 LenP2D= 24253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.57D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1285.52134415226 -1285.54859269576 -0.027248543500 -1279.47915409280 6.069438602959 -1285.73140463125 -6.252250538449 -1286.03335767006 -0.301953038812 -1285.86959687847 0.163760791596 -1286.14563608107 -0.276039202603 -1286.17345165803 -0.027815576965 -1286.17950561171 -0.006053953673 -1286.18068473316 -0.001179121451 -1286.18108074122 -0.000396008064 -1286.18124742294 -0.000166681716 -1286.18133625937 -0.000088836436 -1286.18139538541 -0.000059126040 -1286.18140200305 -0.000006617633 -1286.18145172968 -0.000049726633 -1286.18145156144 0.000000168238 -1286.18145189408 -0.000000332643 -1286.18145196593 -0.000000071844 -1286.18145205700 -0.000000091070 -1286.18145206323 -0.000000006234 -1286.18145206365 -0.000000000418 -1286.18145206372 -0.000000000072 -1286.18145206373 -0.000000000007 -1286.18145206 24 1.283524829632e+03 -5.919049404298e+03 1.900080918294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86446781e+00 2.21782407e-01 1.61896532e+00 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.072495123 -0.058342401 0.090886875 -0.060145845 -0.098216508 -0.163389599 -0.063442713 0.187262986 0.023842635 0.075444902 -0.052926271 -0.025391803 -0.069706481 -0.030581204 0.057933674 -0.017411641 0.005235663 -0.009817252 -0.001593405 0.005132443 -0.003488575 -0.000546999 0.064930079 -0.028099399 0.005876432 -0.017099160 0.028749448 0.057902227 0.002879157 -0.003366628 -0.020861845 -0.020516738 0.030823245 0.024984305 -0.000828153 0.002050772 -0.011650967 -0.010102376 0.011499485 0.008748627 0.012894945 -0.006319146 -0.007648158 0.007475510 -0.003908332 0.010904349 -0.001386389 0.005417407 0.009926078 -0.013201820 0.001983289 -0.001398583 0.011547975 -0.005052936 0.008648071 0.003829660 -0.005433524 -0.000132641 0.003141328 -0.004717558 -0.008259855 0.000730902 -0.001373616 -0.001914659 -0.004395201 0.006740219 0.000726378 -0.001180005 0.002893402 -0.000698921 -0.001525683 0.001444890 -0.009328462 0.002401616 -0.003444956 -0.003055484 0.000733663 0.000809131 -0.000092355 0.001710158 -0.000353580 0.002232520 0.000395824 -0.000917570 0.187262986 0.039197896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1286.27343085158 -1286.27352386863 -0.000093017043 -1286.27352273301 0.000001135618 -1286.27352378608 -0.000001053066 -1286.27352434820 -0.000000562120 -1286.27352511165 -0.000000763457 -1286.27352511568 -0.000000004029 -1286.27352511622 -0.000000000535 -1286.27352511633 -0.000000000111 -1286.27352511635 -0.000000000021 -1286.27352512 10 1.281335919012e+03 -5.821947707982e+03 1.853189090127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.299720 -18.814588 -18.814449 -18.765469 -18.765420 -14.227142 -14.114767 -14.085863 -10.012044 -9.997853 -9.978911 -9.976451 -9.975723 -9.973734 -9.952065 -9.950919 -9.950162 -9.948630 -9.945931 -7.891848 -5.911220 -5.910211 -5.909008 -1.124111 -0.992742 -0.970982 -0.967096 -0.874660 -0.855896 -0.832457 -0.796344 -0.757268 -0.732404 -0.712573 -0.677464 -0.659369 -0.629968 -0.595550 -0.578089 -0.556996 -0.553888 -0.527429 -0.520088 -0.495450 -0.483182 -0.475176 -0.468480 -0.456329 -0.438671 -0.433751 -0.428413 -0.424276 -0.420967 -0.416582 -0.405282 -0.404588 -0.376370 -0.364781 -0.349419 -0.346543 -0.301987 -0.288901 -0.283565 -0.274697 -0.268613 -0.267267 -0.250078 -0.248966 -0.242102 -0.240955 -0.235760 -0.216841 -0.158972 -0.131560 -0.106374 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74102 1.22740 0.97728 1.00597 1.13719 0.61507 1.79753 1.79713 1.79706 0.20934 0.20868 0.20843 0.70479 0.70607 0.70786 0.50835 0.41364 0.38251 1.13291 0.85889 0.98159 1.01992 1.17522 1.19611 0.87527 0.47977 0.49182 0.31794 1.13291 0.85889 0.98160 1.01993 1.20890 0.90363 1.13411 0.49751 0.33161 0.46025 1.13276 0.85882 0.99162 0.93274 0.91998 1.19771 1.16833 0.20551 0.39431 0.39652 1.13274 0.85886 0.98705 0.93326 1.07043 1.14570 1.07882 0.28651 0.37945 0.36197 1.15914 0.83108 0.83011 0.74603 0.93573 1.05900 1.10144 0.11082 0.29155 0.34480 1.15987 0.83012 0.89857 0.77762 0.87716 1.03329 0.96008 -0.04482 0.24909 0.25031 1.15968 0.83046 0.89452 0.65369 0.94179 0.98528 0.97587 0.04665 0.23135 0.25385 1.17438 0.81426 0.77331 0.22240 0.83998 0.88158 0.86111 -0.07956 -0.06181 0.02920 1.17430 0.81420 0.73515 0.69853 0.79596 0.91224 0.90979 0.10508 0.16175 0.20758 1.17452 0.81404 0.76057 0.64862 0.97230 0.79116 0.78862 0.11985 0.11497 0.16559 1.17439 0.81415 0.75935 0.50120 0.90352 0.87390 0.83551 0.01766 0.16823 0.19268 1.17437 0.81390 0.75814 0.44734 0.89932 0.86418 0.83427 -0.17101 -0.01177 0.06849 1.17438 0.81388 0.76066 0.41886 0.94781 0.79855 0.82018 -0.14032 0.06354 0.11967 1.17438 0.81400 0.75568 0.57128 0.96417 0.84068 0.80653 0.13727 0.11887 0.14542 1.17433 0.81410 0.76569 0.53539 0.86781 0.88810 0.85177 0.03097 0.22185 0.22256 1.17438 0.81404 0.75768 0.55876 0.94602 0.85665 0.81222 0.13950 0.13049 0.15461 1.17443 0.81409 0.75915 0.54091 0.91527 0.86481 0.81873 -0.03530 0.18013 0.19554 1.17441 0.81414 0.75753 0.53556 0.93735 0.85084 0.81716 0.07043 0.09544 0.15267 0.49796 0.19600 0.49957 0.20930 0.50605 0.23437 0.49007 0.21224 0.51067 0.20801 0.50256 0.21205 0.50556 0.20384 0.51365 0.24105 0.51329 0.23927 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 24 25 26 27 28 S O O O O N N N C C C C C C C C C C C H H H H H H H H H 0.854667 -0.529438 -0.529345 -0.198307 -0.234789 -0.409708 0.008707 0.026852 0.545161 -0.514555 -0.350238 -0.240608 0.322782 0.222805 -0.328273 -0.372577 -0.344345 -0.227746 -0.205526 0.306039 0.291127 0.259580 0.297690 0.281318 0.285392 0.290601 0.245302 0.247433 0.00000 1.50532723e+00 -7.55775700e-01 4.60583721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8262 -1.9210 1.1707 4.4385 -142.3371 -128.9832 -122.1615 42.2217 -31.4727 -3.7302 -11.1765 2.1774 8.9991 42.2217 -31.4727 -3.7302 244.9547 -105.8767 -52.3268 66.0239 -94.6227 16.5315 37.9130 -23.2026 -49.1756 22.0286 -10522.3870 -1414.8156 -831.5339 1811.9713 -970.9470 1015.3790 307.3167 -242.0484 334.9315 -2303.8962 -1993.7484 -356.8879 130.9777 -131.4300 371.5254 0 -1286.2735251 9.655E-9 1.552E-5 -8.3094704,1.6188758,6.6905946,31.3908045,-23.3991918,-2.7732798 C01[X(C11H9N3O4S1)] 1.5053272 -0.7557757 0.4605837 @ 0.000041482 -0.000078808 -0.000007185 0.000008653 0.000009928 -0.000014343 -0.000025807 0.000033945 0.000030197 -0.000003949 0.000006674 -0.000000611 0.000007195 0.000000973 -0.000000977 -0.000015069 -0.000022747 0.000013837 0.000011510 0.000014525 -0.000017104 -0.000004033 0.000002941 0.000007860 -0.000003089 -0.000002402 0.000006440 -0.000048905 0.000020098 -0.000013572 -0.000007299 0.000042491 -0.000021484 0.000016986 -0.000002224 0.000002389 0.000006317 -0.000006087 0.000002449 0.000003290 0.000003667 -0.000010332 -0.000007139 0.000004547 0.000003596 -0.000006856 -0.000005522 0.000008687 0.000002204 -0.000010667 0.000004322 0.000010189 -0.000008418 0.000004463 -0.000008664 0.000006045 -0.000002400 0.000012927 -0.000016012 -0.000000723 0.000006400 -0.000006480 0.000009879 -0.000005865 0.000002501 -0.000000171 0.000002998 0.000007708 -0.000000461 0.000005465 0.000002602 -0.000002643 0.000002859 0.000001552 -0.000003692 -0.000000081 0.000001036 0.000002973 -0.000001153 0.000000773 0.000000938 -0.000000568 -0.000002637 -0.000002333 270.20039999999983 AuxInfo=1/0/N:18,19,15,17,12,11,16,10,13,9,14,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s8s13;s13;s7s13;s14;s15;s17s18;s10;s11;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000260455 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H9N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.20039999999983 0 1 AuxInfo=1/0/N:18,19,15,17,12,11,16,10,13,9,14,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s8s13;s13;s7s13;s14;s15;s17s18;s10;s11;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28165.inp" -scrdir="/scratch/" chk=000260455-Freq.chk nprocshared=4 mem=3GB #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 000260455 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000129 0.000030 0.044420 0.008545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.266722e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.1491973530 216 504 216 72 72 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 28 28 28 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 0 0 0 0 0 270.20039999999983 AuxInfo=1/0/N:18,19,15,17,12,11,16,10,13,9,14,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s8s13;s13;s7s13;s14;s15;s17s18;s10;s11;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634008 0.000000 1.633888 2.812500 0.000000 10.418233 11.233747 11.231302 0.000000 8.585701 9.473681 9.458355 2.267030 0.000000 4.028712 5.027410 5.027217 6.538333 4.577491 0.000000 4.726442 5.619178 5.616207 5.705842 4.059969 1.371945 0.000000 9.129911 9.963666 9.955868 1.290897 1.297094 5.252056 4.424212 0.000000 2.656555 3.743558 3.743994 7.904134 5.968781 1.391355 2.395509 6.614490 0.000000 1.872986 2.908041 2.906554 8.601639 6.868086 2.463537 2.895805 7.319340 1.367703 0.000000 1.920721 2.919718 2.922556 10.176422 8.111789 3.664438 4.807526 8.897788 2.413430 2.689091 0.000000 2.675868 3.747286 3.749845 8.890381 6.789215 2.465996 3.739115 7.621779 1.495108 2.431348 1.350779 0.000000 7.034090 7.814920 7.809723 3.715048 2.925065 3.656522 2.412768 2.576930 4.808090 5.163553 7.218882 6.110700 0.000000 8.441208 9.218235 9.211630 2.385246 2.410356 4.874075 3.753689 1.488856 6.123355 6.576047 8.513712 7.337705 1.435511 0.000000 6.833698 7.506335 7.502547 4.817529 4.344102 4.175283 2.803372 3.838383 5.026837 4.993864 7.396787 6.471475 1.429703 2.435027 0.000000 6.031214 6.903382 6.899994 4.388455 2.787989 2.296726 1.324702 3.103116 3.579229 4.216882 5.946995 4.760131 1.469645 2.577680 2.492387 0.000000 9.447125 10.154682 10.147907 2.697290 3.641957 6.129679 4.900749 2.450777 7.296223 7.575284 9.707883 8.591748 2.489353 1.417636 2.812635 3.865152 0.000000 8.030894 8.618896 8.614464 4.980438 5.125410 5.577679 4.205737 4.301804 6.390960 6.239131 8.731549 7.851606 2.479648 2.816897 1.402723 3.798848 2.437082 0.000000 9.273393 9.895068 9.889153 4.100064 4.847071 6.427836 5.086914 3.761167 7.415983 7.438316 9.809944 8.821276 2.876358 2.447224 2.444614 4.344374 1.403536 1.418243 0.000000 2.578665 3.340914 3.336985 8.418060 6.907901 2.938028 2.850791 7.167798 2.244218 1.085574 3.746232 3.492934 4.798354 6.233855 4.350946 4.137436 7.075923 5.478640 6.763737 0.000000 2.621337 3.335041 3.339114 11.129467 9.012660 4.674873 5.868160 9.861672 3.482795 3.742699 1.089053 2.239905 8.274241 9.545222 8.483316 6.970139 10.763366 9.820422 10.892082 4.774509 0.000000 3.749417 4.740585 4.743963 8.688830 6.489762 2.713180 4.083542 7.462966 2.263121 3.433208 2.155942 1.096450 6.304652 7.396125 6.886122 4.866156 8.728628 8.287615 9.124842 4.450756 2.696360 0.000000 4.719869 5.720064 5.721053 6.314254 4.177341 1.031626 2.095572 5.066526 2.096790 3.365752 3.949531 2.614611 3.980036 4.989244 4.780507 2.512899 6.344029 6.168956 6.847318 3.948597 4.836110 2.420037 0.000000 5.861598 6.509197 6.507499 5.797940 5.023197 3.713151 2.406215 4.726072 4.310708 4.066631 6.595401 5.797991 2.160843 3.419540 1.093349 2.651227 3.905935 2.173483 3.440015 3.326273 7.683927 6.353242 4.500338 0.000000 6.555941 7.467254 7.464494 4.030409 2.030130 2.556452 2.130737 2.767227 3.946256 4.850421 6.152129 4.859976 2.207974 2.814817 3.473970 1.098634 4.223915 4.679512 4.985882 4.966387 7.099202 4.715170 2.304003 3.743020 0.000000 10.479761 11.196399 11.188929 2.279598 3.886109 7.029204 5.864258 2.591168 8.252939 8.606804 10.654639 9.494495 3.462101 2.160503 3.904644 4.734983 1.092401 3.439382 2.182471 8.144082 11.694671 9.551000 7.138248 4.997821 4.910058 0.000000 8.124753 8.617784 8.614307 6.044828 6.203906 6.177926 4.827582 5.396430 6.806118 6.436113 9.046291 8.296794 3.463855 3.911732 2.165529 4.657859 3.430851 1.094861 2.183952 5.546635 10.130603 8.847282 6.882568 2.502084 5.618432 4.351206 0.000000 10.210808 10.784528 10.778318 4.720057 5.788403 7.503340 6.152852 4.618582 8.454739 8.402342 10.834431 9.877754 3.970537 3.438120 3.438514 5.438430 2.167822 2.188402 1.094181 7.665532 11.920194 10.206308 7.939918 4.349247 6.066344 2.519426 2.525240 0.000000 C11H9N3O4S 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 0 0 0 0 0 270.20039999999983 AuxInfo=1/0/N:18,19,15,17,12,11,16,10,13,9,14,7,6,8,4,5,2,3,1/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1,17.1,18.1/rA:28SO1O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;;;s6;s4s5;s6;s1s9;s1;s9s11;;s8s13;s13;s7s13;s14;s15;s17s18;s10;s11;s12;s6;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8175443 0.1205204 0.1078739 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= 9316 NPrTT= 48011 LenC2= 7543 LenP2D= 24253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.57D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1285.54718054133 -1285.42304310453 0.124137436792 -1277.41612550184 8.006917602695 -1285.50989276437 -8.093767262527 -1285.93518861458 -0.425295850212 -1286.01816901044 -0.082980395863 -1286.24708244745 -0.228913437010 -1286.24841208899 -0.001329641541 -1286.25993466050 -0.011522571504 -1286.27311252173 -0.013177861231 -1286.27354390557 -0.000431383837 -1286.27362715414 -0.000083248571 -1286.27365593992 -0.000028785780 -1286.27366552565 -0.000009585733 -1286.27367189908 -0.000006373430 -1286.27367704321 -0.000005144127 -1286.27358647574 0.000090567466 -1286.27358426661 0.000002209133 -1286.27358688370 -0.000002617091 -1286.27358670925 0.000000174444 -1286.27358695442 -0.000000245171 -1286.27358699097 -0.000000036544 -1286.27358699412 -0.000000003152 -1286.27358699456 -0.000000000440 -1286.27358699464 -0.000000000076 -1286.27358699463 0.000000000008 -1286.27358699 26 1.281335338294e+03 -5.821946338553e+03 1.853188215912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752417. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.19D-14 1.15D-09 XBig12= 2.50D+03 3.97D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.19D-14 1.15D-09 XBig12= 1.16D+03 8.78D+00. 84 vectors produced by pass 2 Test12= 1.19D-14 1.15D-09 XBig12= 2.92D+00 2.67D-01. 84 vectors produced by pass 3 Test12= 1.19D-14 1.15D-09 XBig12= 4.86D-03 1.31D-02. 78 vectors produced by pass 4 Test12= 1.19D-14 1.15D-09 XBig12= 1.76D-06 2.20D-04. 23 vectors produced by pass 5 Test12= 1.19D-14 1.15D-09 XBig12= 1.93D-10 1.20D-06. 3 vectors produced by pass 6 Test12= 1.19D-14 1.15D-09 XBig12= 2.22D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 440 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.783 1.564 200.061 -0.152 0.018 88.763 954.099 -50.406 475.102 -1.373 -0.364 212.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1590.500S 2018-02-19T17:06:36.000+01:00 -88.29973 -18.81459 -18.81445 -18.76547 -18.76542 -14.22714 -14.11478 -14.08587 -10.01205 -9.99787 -9.97892 -9.97647 -9.97574 -9.97375 -9.95207 -9.95093 -9.95018 -9.94865 -9.94595 -7.89185 -5.91123 -5.91022 -5.90901 -1.12411 -0.99275 -0.97098 -0.96710 -0.87466 -0.85590 -0.83247 -0.79635 -0.75728 -0.73241 -0.71257 -0.67747 -0.65937 -0.62998 -0.59556 -0.57810 -0.55700 -0.55389 -0.52744 -0.52010 -0.49546 -0.48318 -0.47518 -0.46849 -0.45633 -0.43868 -0.43376 -0.42841 -0.42428 -0.42097 -0.41659 -0.40529 -0.40459 -0.37639 -0.36479 -0.34943 -0.34655 -0.30200 -0.28891 -0.28357 -0.27470 -0.26862 -0.26727 -0.25008 -0.24897 -0.24211 -0.24095 -0.23576 -0.21684 -0.15898 -0.13157 -0.10638 -0.07568 -0.06470 -0.04544 -0.03834 -0.00748 -0.00443 0.01654 0.03639 0.04542 0.06289 0.07033 0.07143 0.09080 0.10009 0.10329 0.11005 0.12456 0.13204 0.14821 0.14863 0.16307 0.17159 0.18565 0.20010 0.20718 0.21602 0.22635 0.23017 0.23749 0.24276 0.25105 0.25836 0.26484 0.26812 0.28348 0.29266 0.29621 0.30172 0.31405 0.31740 0.31957 0.33187 0.33931 0.34286 0.34424 0.35584 0.35616 0.36151 0.36860 0.37634 0.38440 0.38819 0.39271 0.40019 0.41825 0.43339 0.46082 0.46117 0.48259 0.48812 0.49167 0.51431 0.51496 0.52088 0.53795 0.56215 0.56624 0.56993 0.58062 0.58092 0.59645 0.61116 0.61728 0.63046 0.65105 0.66468 0.66714 0.67518 0.68448 0.68502 0.69649 0.71816 0.74290 0.74806 0.76814 0.77634 0.79295 0.80882 0.84985 0.85450 0.85569 0.88403 0.89582 0.91143 0.91871 0.95193 0.95825 0.95995 0.97751 0.99543 1.06971 1.08006 1.10534 1.11964 1.13642 1.19636 1.22272 1.26436 1.27761 1.29680 1.30898 1.35322 1.38167 1.43891 1.44306 1.50444 1.55989 1.73954 5.04338 5.08523 5.11950 7.32787 22.23440 22.25618 22.45717 22.49068 22.53617 22.57083 22.60556 22.62933 22.64073 22.65220 22.73215 31.32482 31.41046 31.50564 41.39157 41.42284 41.43719 41.53980 191.56129 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 24 25 26 27 28 S O O O O N N N C C C C C C C C C C C H H H H H H H H H 0.854628 -0.529414 -0.529331 -0.198309 -0.234790 -0.409620 0.008764 0.026850 0.545066 -0.514525 -0.350245 -0.240600 0.322474 0.222990 -0.328195 -0.372639 -0.344351 -0.227733 -0.205541 0.306020 0.291131 0.259593 0.297690 0.281314 0.285419 0.290605 0.245305 0.247444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N N N C C C C C C C C C C C 0.854628 -0.529414 -0.529331 -0.198309 -0.234790 -0.111930 0.008764 0.026850 0.545066 -0.208505 -0.059115 0.018993 0.322474 0.222990 -0.046880 -0.087221 -0.053746 0.017572 0.041903 0.00000 1.63870170e+00 -6.03157554e-01 -1.64220191e-02 4.30782953e+02 1.56359627e+00 2.00060715e+02 -1.52409338e-01 1.78826019e-02 8.87629347e+01 -0.0024 -0.0020 -0.0011 2.5543 7.0559 7.4582 14.0647 19.6078 41.8958 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7650 18.8544 41.8898 44.9572 87.1497 120.4038 122.3550 140.9460 169.6978 206.8033 217.1324 272.7845 279.3783 288.3730 307.2687 336.5409 367.0151 390.9314 398.5377 430.9234 464.0849 479.6360 518.3728 521.9416 580.8641 589.5156 605.1947 626.8394 648.1015 650.3177 664.3812 675.5887 732.3527 742.6512 777.3943 788.8351 793.7066 799.5067 860.8154 904.2402 905.0165 920.1551 929.0078 955.4095 994.8351 1011.6545 1038.1760 1039.0605 1058.5252 1089.4644 1121.9672 1140.6294 1170.7458 1188.4748 1215.1024 1231.4392 1283.7229 1295.3240 1310.6694 1371.3753 1389.8583 1437.3171 1469.7733 1528.1466 1533.9793 1562.4654 1572.6639 1608.2593 1637.8109 3090.8892 3139.5046 3147.5374 3164.5712 3177.5706 3191.5486 3241.9655 3270.9466 3384.3671 13.3598 8.6228 7.3357 7.6557 6.2657 10.7495 4.9313 4.6117 5.5149 7.0299 3.2070 8.4829 8.8121 5.2017 9.8471 4.4205 7.9581 9.0204 3.2707 3.8799 7.7397 8.4677 8.4877 3.1558 7.0846 2.1600 1.3212 6.2751 6.5832 1.3424 4.9160 7.4654 4.2042 1.8214 5.6679 1.3713 6.7072 10.0348 4.2762 1.3619 1.4631 9.2285 2.2222 1.4954 1.3593 1.3518 3.0188 1.2319 2.5095 6.0455 1.6886 1.8276 1.5546 2.2231 1.7176 1.6150 1.7291 2.1558 2.6035 3.9087 4.8871 2.8594 2.5023 2.7580 2.7892 8.3839 5.4994 6.4390 7.0809 1.0900 1.0924 1.0872 1.0915 1.0963 1.0967 1.1047 1.0991 1.0754 0.0015 0.0018 0.0076 0.0091 0.0280 0.0918 0.0435 0.0540 0.0936 0.1771 0.0891 0.3719 0.4052 0.2549 0.5478 0.2950 0.6316 0.8122 0.3061 0.4245 0.9821 1.1477 1.3438 0.5065 1.4084 0.4423 0.2851 1.4527 1.6292 0.3345 1.2785 2.0075 1.3285 0.5919 2.0182 0.5027 2.4895 3.7792 1.8669 0.6561 0.7061 4.6037 1.1300 0.8042 0.7926 0.8151 1.9170 0.7836 1.6567 4.2278 1.2524 1.4009 1.2554 1.8501 1.4942 1.4429 1.6789 2.1312 2.6351 4.3310 5.5622 3.4804 3.1848 3.7947 3.8670 12.0592 8.0138 9.8125 11.1909 6.1355 6.3437 6.3460 6.4401 6.5218 6.5815 6.8410 6.9283 7.2574 0.9551 8.6881 0.0688 6.0578 0.6726 2.2374 1.9831 0.1066 9.2930 2.8441 22.3023 28.4409 6.8166 0.5526 15.8876 4.0716 23.7064 17.6749 0.6516 0.4666 10.7497 10.9766 14.5942 4.2123 2.3361 7.8628 93.9287 5.0382 4.3804 0.0075 19.9105 34.6254 8.6834 100.1796 43.1118 62.9211 2.4872 166.8492 3.7307 1.6772 2.1890 111.1384 1.9244 39.2137 6.4031 0.3141 1.6784 9.1795 17.7226 217.9775 13.9684 4.6074 154.3246 253.3407 4.0214 110.7936 1.2237 36.9227 228.4099 47.3365 63.5494 1.6262 91.6565 158.4462 1.0608 199.7897 46.7489 2.9669 188.4875 48.6520 3.1541 2.0944 7.4483 6.8739 7.3778 8.9756 17.1222 1.9016 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 -0.04 0.05 0.10 0.04 -0.05 0.10 0.02 0.01 0.69 0.00 -0.01 -0.48 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 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