Gaussian 09 GINC-KIMIK2077 CBGUSER 000229973 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1547999999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:27SO1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s8;s3s5s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16923.inp" -scrdir="/scratch/" chk=000229973.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 000229973 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 32 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 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 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 9 12 13 6 12 22 7 13 23 24 25 26 27 10 12 14 11 13 15 16 17 18 19 20 21 1.8245 1.8245 1.2193 1.2193 1.4201 1.4017 1.0255 1.4201 1.4018 1.0255 1.0315 1.0308 1.0316 1.0308 1.5126 1.5244 1.119 1.5126 1.5244 1.119 1.1014 1.1038 1.0953 1.0953 1.1015 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 12 7 7 13 4 4 24 5 5 26 1 1 1 10 10 12 1 1 1 11 11 13 8 8 8 16 16 17 9 9 9 19 19 20 2 2 4 3 3 5 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 12 22 22 13 23 23 24 25 25 26 27 27 10 12 14 12 14 14 11 13 15 13 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 8 8 5 9 9 103.3892 121.3335 111.9878 124.2067 121.317 111.9711 124.1671 110.3641 108.7821 105.3656 110.374 108.7692 105.3664 110.6137 104.8599 110.0564 111.4617 110.5084 109.1943 110.6109 104.8469 110.0606 111.4666 110.5074 109.2017 112.2423 110.8135 112.5889 105.3188 107.9116 107.5916 112.5866 112.2409 110.8166 107.909 107.5938 105.3201 119.8287 124.3814 115.6279 119.8315 124.3893 115.6155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 12 12 22 22 6 6 22 22 13 13 23 23 7 7 23 23 1 1 1 12 12 12 14 14 14 1 1 10 10 14 14 1 1 1 13 13 13 15 15 15 1 1 11 11 15 15 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 9 9 9 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 12 14 11 13 15 24 25 24 25 2 8 2 8 26 27 26 27 3 9 3 9 16 17 18 16 17 18 16 17 18 2 4 2 4 2 4 19 20 21 19 20 21 19 20 21 3 5 3 5 3 5 81.4504 -158.2689 -40.9479 81.5538 -158.1688 -40.8441 46.2009 -68.9353 -116.6664 128.1974 6.4115 -178.0133 167.1247 -17.3 45.9346 -69.2006 -116.6824 128.1824 6.4991 -177.9484 166.9354 -17.5121 53.9332 171.3727 -68.0737 -62.317 55.1225 175.6761 176.0668 -66.4937 54.0599 -127.8239 56.8277 -8.1082 176.5434 114.2674 -61.081 -68.034 53.9667 171.409 175.7307 -62.2687 55.1736 54.1024 176.103 -66.4547 -127.6894 56.9864 -7.9823 176.6935 114.4003 -60.9239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 162 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5571 LenP2D= 18035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.92D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00128 0.00243 0.00394 0.00468 0.00566 0.00602 0.01027 0.01304 0.01354 0.01852 0.02193 0.03496 0.03715 0.04378 0.04627 0.04923 0.05363 0.05390 0.05513 0.05685 0.05710 0.05857 0.05873 0.07974 0.08057 0.15211 0.15547 0.15972 0.16000 0.16000 0.16001 0.16007 0.16040 0.16091 0.16150 0.16191 0.16411 0.18080 0.18480 0.18721 0.20500 0.20997 0.22009 0.22360 0.24084 0.24303 0.24977 0.25423 0.25734 0.28348 0.30441 0.31158 0.31252 0.31683 0.31853 0.33264 0.33445 0.33523 0.33546 0.34216 0.34240 0.37219 0.42400 0.42548 0.42577 0.42640 0.42689 0.43187 0.43480 0.43880 0.44979 0.45374 0.89699 0.95667 RFO step: Lambda=-6.84257108D-08. 1 2 3 0.00318442 0.00000637 0.00000000 0.00000213 0.00000087 0.00000087 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 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 3.63770 3.63708 2.39668 2.39660 2.68654 2.61481 1.93528 2.68652 2.61490 1.93525 1.94761 1.94706 1.94756 1.94709 2.90245 2.92161 2.09310 2.90241 2.92158 2.09303 2.08429 2.08590 2.08723 2.08730 2.08425 2.08587 1.72884 2.13677 2.03687 2.10953 2.13683 2.03674 2.10961 1.92671 1.92102 1.92111 1.92651 1.92140 1.92114 1.94752 1.94893 1.82375 1.94920 1.92604 1.86237 1.94749 1.94834 1.82384 1.94921 1.92617 1.86281 1.93494 1.91210 1.93472 1.88486 1.89378 1.90245 1.93449 1.93486 1.91247 1.89379 1.90241 1.88482 2.13361 2.11338 2.03488 2.13354 2.11358 2.03477 1.55672 -2.53121 -0.52458 1.54127 -2.54713 -0.54021 1.15829 -0.96592 -1.98798 2.17099 -0.01516 3.07195 3.13130 -0.06478 1.15421 -0.97016 -1.99242 2.16640 -0.01526 3.07217 3.13158 -0.06418 1.04235 3.12090 -1.06206 -1.15276 0.92579 3.02602 3.06188 -1.14275 0.95748 -2.73819 0.45721 -0.54386 2.65154 1.56226 -1.52553 -1.05780 1.04641 3.12510 3.03107 -1.14790 0.93079 0.96191 3.06612 -1.13837 -2.73543 0.45967 -0.54158 2.65351 1.56497 -1.52312 -0.00006 -0.00004 0.00003 0.00002 0.00004 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00019 -0.00019 -0.00007 -0.00007 0.00003 0.00009 -0.00002 0.00000 0.00010 -0.00002 0.00003 0.00004 0.00003 0.00003 0.00004 -0.00008 0.00002 0.00006 -0.00015 0.00002 0.00004 -0.00001 0.00003 0.00003 0.00005 -0.00001 -0.00026 -0.00004 0.00009 -0.00006 -0.00007 0.00010 -0.00004 -0.00005 0.00007 -0.00008 -0.00005 -0.00002 -0.00010 -0.00019 0.00041 0.00005 0.00006 -0.00021 -0.00014 -0.00016 0.00030 0.00009 0.00008 -0.00010 -0.00023 0.00004 0.00009 -0.00010 -0.00001 -0.00008 0.00006 -0.00007 0.00004 0.00010 -0.00009 0.00005 -0.00003 -0.00011 0.00006 0.00006 -0.00002 0.00008 -0.00008 -0.00149 -0.00123 -0.00118 0.00134 0.00156 0.00149 -0.00154 -0.00145 -0.00123 -0.00114 -0.00018 0.00001 -0.00050 -0.00032 -0.00149 -0.00132 -0.00110 -0.00093 0.00058 0.00020 0.00018 -0.00021 0.00058 0.00065 0.00073 0.00014 0.00021 0.00028 0.00040 0.00047 0.00055 -0.00041 -0.00059 -0.00029 -0.00047 -0.00059 -0.00077 0.00057 0.00043 0.00049 0.00023 0.00010 0.00015 0.00053 0.00039 0.00044 -0.00023 0.00015 -0.00015 0.00024 -0.00036 0.00002 -0.00014 -0.00006 0.00005 0.00004 0.00003 -0.00001 0.00002 0.00002 0.00002 0.00004 -0.00003 -0.00002 -0.00002 -0.00003 0.00010 -0.00006 0.00001 0.00004 -0.00002 0.00000 -0.00003 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00005 0.00001 -0.00003 0.00001 0.00004 0.00001 -0.00005 -0.00005 -0.00006 0.00004 0.00002 -0.00015 0.00003 0.00013 -0.00008 0.00005 -0.00012 -0.00004 0.00006 0.00005 0.00006 -0.00001 -0.00008 -0.00002 -0.00001 -0.00008 -0.00005 -0.00002 0.00010 0.00005 0.00000 -0.00004 -0.00006 -0.00004 0.00004 0.00005 0.00006 0.00007 0.00001 -0.00008 0.00009 -0.00001 -0.00006 -0.00125 -0.00136 -0.00130 0.00141 0.00139 0.00141 0.00124 0.00126 0.00042 0.00044 -0.00007 -0.00008 0.00079 0.00077 0.00109 0.00114 0.00105 0.00110 -0.00005 0.00022 -0.00001 0.00026 0.00089 0.00093 0.00089 0.00098 0.00102 0.00098 0.00100 0.00105 0.00100 -0.00043 -0.00042 -0.00041 -0.00039 -0.00048 -0.00047 0.00081 0.00079 0.00080 0.00074 0.00073 0.00074 0.00082 0.00080 0.00081 0.00067 0.00041 0.00073 0.00046 0.00066 0.00039 -0.00032 -0.00025 -0.00002 -0.00003 0.00006 0.00008 0.00000 0.00002 0.00012 0.00002 0.00000 0.00002 0.00002 0.00001 0.00015 -0.00013 0.00003 0.00010 -0.00017 0.00002 0.00001 -0.00004 0.00004 0.00002 0.00003 -0.00004 -0.00031 -0.00002 0.00006 -0.00004 -0.00002 0.00011 -0.00009 -0.00010 0.00001 -0.00004 -0.00004 -0.00017 -0.00006 -0.00006 0.00033 0.00010 -0.00005 -0.00024 -0.00008 -0.00011 0.00036 0.00008 0.00001 -0.00012 -0.00024 -0.00003 0.00004 -0.00013 0.00009 -0.00003 0.00006 -0.00012 -0.00002 0.00006 -0.00004 0.00010 0.00003 -0.00004 0.00007 -0.00002 0.00007 0.00007 -0.00014 -0.00274 -0.00260 -0.00248 0.00275 0.00295 0.00289 -0.00030 -0.00019 -0.00081 -0.00070 -0.00025 -0.00008 0.00029 0.00046 -0.00040 -0.00018 -0.00005 0.00017 0.00053 0.00042 0.00017 0.00005 0.00147 0.00159 0.00161 0.00112 0.00123 0.00126 0.00141 0.00152 0.00155 -0.00084 -0.00100 -0.00070 -0.00086 -0.00108 -0.00124 0.00138 0.00123 0.00129 0.00097 0.00083 0.00089 0.00134 0.00120 0.00126 0.00044 0.00055 0.00058 0.00070 0.00029 0.00041 3.63737 3.63683 2.39666 2.39657 2.68660 2.61489 1.93529 2.68654 2.61502 1.93527 1.94761 1.94708 1.94758 1.94710 2.90260 2.92148 2.09313 2.90251 2.92141 2.09305 2.08430 2.08586 2.08726 2.08732 2.08428 2.08583 1.72853 2.13674 2.03694 2.10949 2.13681 2.03685 2.10952 1.92662 1.92104 1.92107 1.92647 1.92123 1.92108 1.94746 1.94926 1.82385 1.94915 1.92580 1.86230 1.94738 1.94870 1.82393 1.94921 1.92605 1.86257 1.93490 1.91214 1.93459 1.88495 1.89375 1.90251 1.93437 1.93484 1.91253 1.89375 1.90251 1.88484 2.13358 2.11345 2.03486 2.13361 2.11365 2.03463 1.55397 -2.53381 -0.52705 1.54402 -2.54418 -0.53732 1.15799 -0.96611 -1.98879 2.17029 -0.01541 3.07187 3.13158 -0.06432 1.15382 -0.97034 -1.99246 2.16657 -0.01473 3.07259 3.13174 -0.06413 1.04382 3.12249 -1.06044 -1.15165 0.92702 3.02728 3.06329 -1.14123 0.95903 -2.73903 0.45620 -0.54456 2.65068 1.56118 -1.52677 -1.05643 1.04764 3.12640 3.03204 -1.14707 0.93168 0.96325 3.06732 -1.13711 -2.73499 0.46022 -0.54100 2.65421 1.56526 -1.52272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.009603 0.003184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.337203e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 9 12 13 6 12 22 7 13 23 24 25 26 27 10 12 14 11 13 15 16 17 18 19 20 21 1.925 1.9247 1.2683 1.2682 1.4217 1.3837 1.0241 1.4216 1.3837 1.0241 1.0306 1.0303 1.0306 1.0304 1.5359 1.5461 1.1076 1.5359 1.546 1.1076 1.103 1.1038 1.1045 1.1046 1.1029 1.1038 -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 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 8 6 6 12 7 7 13 4 4 24 5 5 26 1 1 1 10 10 12 1 1 1 11 11 13 8 8 8 16 16 17 9 9 9 19 19 20 2 2 4 3 3 5 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 12 22 22 13 23 23 24 25 25 26 27 27 10 12 14 12 14 14 11 13 15 13 15 15 16 17 18 17 18 18 19 20 21 20 21 21 4 8 8 5 9 9 99.0552 122.4277 116.7043 120.8674 122.4315 116.6963 120.8715 110.3926 110.0665 110.0715 110.3809 110.0879 110.0734 111.5845 111.6657 104.4932 111.6812 110.3541 106.7061 111.5831 111.6318 104.4985 111.6813 110.3612 106.7311 110.8638 109.5551 110.8512 107.9944 108.5054 109.0023 110.8381 110.8594 109.5765 108.5063 109.0 107.992 122.2471 121.0878 116.59 122.2427 121.0992 116.5838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 12 12 22 22 6 6 22 22 13 13 23 23 7 7 23 23 1 1 1 12 12 12 14 14 14 1 1 10 10 14 14 1 1 1 13 13 13 15 15 15 1 1 11 11 15 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 9 9 9 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 10 12 14 11 13 15 24 25 24 25 2 8 2 8 26 27 26 27 3 9 3 9 16 17 18 16 17 18 16 17 18 2 4 2 4 2 4 19 20 21 19 20 21 19 20 21 3 5 3 5 3 89.1933 -145.0275 -30.056 88.3081 -145.9398 -30.9519 66.3651 -55.3434 -113.9029 124.3885 -0.8688 176.0096 179.4102 -3.7115 66.1315 -55.5858 -114.1572 124.1255 -0.8743 176.0222 179.4261 -3.6773 59.7221 178.8144 -60.8513 -66.0486 53.0438 173.3781 175.433 -65.4747 54.8596 -156.8868 26.1961 -31.1608 151.922 89.5109 -87.4062 -60.6077 59.9551 179.0553 173.6675 -65.7697 53.3305 55.1131 175.6759 -65.2238 -156.7284 26.337 -31.0305 152.035 89.6659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1547999999999 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:27SO1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s8;s3s5s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672366 0.000000 3.671259 7.335144 0.000000 3.003468 2.269749 6.328406 0.000000 3.004718 6.328399 2.269878 5.984719 0.000000 4.282320 2.753947 7.539184 1.420074 7.180248 0.000000 4.282648 7.538428 2.753897 7.179159 1.420120 8.279316 0.000000 1.824498 2.431052 5.187592 2.477291 4.445880 3.811811 5.810422 0.000000 1.824500 5.188115 2.431103 4.446769 2.477233 5.811774 3.811700 2.863434 0.000000 2.749508 2.800432 5.751768 3.786112 4.532337 4.968032 5.850197 1.512560 3.483259 0.000000 2.749461 5.753760 2.800513 4.535745 3.786259 5.853912 4.968115 3.484498 1.512556 4.435557 0.000000 2.660685 1.219345 6.278768 1.401675 5.527974 2.459975 6.789143 1.524429 4.139903 2.509781 4.587081 0.000000 2.660452 6.278875 1.219311 5.528098 1.401816 6.790074 2.459940 4.139339 1.524420 4.584824 2.509844 5.287331 0.000000 2.445692 3.108830 5.278092 2.768627 4.946005 4.126822 6.352336 1.119040 2.890974 2.173956 3.067754 2.167449 4.363248 0.000000 2.445747 5.277312 3.109674 4.946219 2.767454 6.352733 4.126232 2.890282 1.119032 3.065750 2.173933 4.362825 2.167532 2.836994 0.000000 2.918891 2.859879 5.936801 4.106009 4.365073 5.143568 5.543845 2.182260 3.913815 1.101443 5.074961 2.809732 4.725628 3.107967 3.602032 0.000000 3.735338 2.656033 6.801519 4.075024 5.625506 5.104260 6.934146 2.166289 4.470867 1.103834 5.255046 2.732651 5.654010 2.564357 3.985561 1.753292 0.000000 3.046781 3.883660 5.368498 4.640101 4.182518 5.914126 5.502675 2.181769 3.179889 1.095257 4.196952 3.478757 4.227341 2.506802 2.452028 1.776175 1.774491 0.000000 3.046329 5.370218 3.883902 4.185963 4.640084 5.505970 5.914110 3.181268 2.181744 4.197708 1.095267 4.229479 3.478820 2.454199 2.507001 5.014976 4.832616 4.026094 0.000000 2.919090 5.940422 2.858564 4.369872 4.106684 5.549296 5.143724 3.915907 2.182247 5.075739 1.101454 4.729253 2.809414 3.604779 3.107960 5.615543 5.908592 5.014841 1.776163 0.000000 3.735347 6.802990 2.657491 5.629021 4.074933 6.938109 5.104542 4.471636 2.166304 5.254244 1.103808 5.655920 2.733167 3.987133 2.564101 5.906926 6.061147 4.830897 1.774504 1.753296 0.000000 2.711020 3.204344 5.627577 1.025461 5.596117 2.039273 6.752755 2.709071 3.963639 4.172144 3.853151 2.152296 4.967979 2.844475 4.641616 4.540612 4.644796 4.861833 3.611223 3.511517 4.929703 0.000000 2.711893 5.626522 3.204050 5.594475 1.025509 6.752067 2.039156 3.961982 2.708801 3.849324 4.172043 4.966662 2.152084 4.640602 2.843379 3.506242 4.925587 3.607978 4.861540 4.540962 4.644539 5.371766 0.000000 4.473476 2.628651 7.832289 2.024896 7.216566 1.031547 8.233192 4.093695 6.166417 5.048806 6.426866 2.656242 7.019471 4.639027 6.687939 5.005999 5.188607 6.061129 6.183360 6.143862 7.527235 2.709846 6.687264 0.000000 4.982929 2.807946 8.313482 2.005407 7.946458 1.030765 9.110374 4.168698 6.426480 5.214445 6.402437 2.774970 7.533074 4.341789 6.849578 5.484243 5.136113 6.180108 5.899337 6.190231 7.466797 2.750663 7.484768 1.640139 0.000000 4.473232 7.832320 2.626171 7.215731 2.025058 8.233823 1.031553 6.165048 4.092598 6.423381 5.047808 7.018958 2.654793 6.687325 4.637577 6.138950 7.523652 6.180032 6.060081 5.005080 5.187760 6.687993 2.709945 8.200504 9.126007 0.000000 4.984051 8.312945 2.810514 7.946551 2.005287 9.111408 1.030757 6.425807 4.169753 6.398908 5.215855 7.532783 2.776506 6.850099 4.342177 6.184697 7.463002 5.896056 6.181426 5.485693 5.137813 7.486807 2.750381 9.126210 9.912686 1.640146 0.000000 1.2599094 0.3251504 0.3080543 -14.02312 -14.02309 -10.01433 -10.01431 -9.95624 -9.95622 -9.89961 -9.89959 -7.70015 -5.72369 -5.71795 -5.70865 -0.99384 -0.99367 -0.90350 -0.90344 -0.79737 -0.75790 -0.72881 -0.71396 -0.64669 -0.60912 -0.58544 -0.54423 -0.53293 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74104 1.22736 0.97759 1.00813 1.06699 0.87605 1.78990 1.81109 1.79605 0.21241 0.20895 0.21164 0.58905 0.86146 0.66684 0.34267 0.91284 0.51581 1.13244 0.85925 0.97177 0.83356 1.12924 1.17076 1.11124 0.28492 0.32978 0.39073 1.13244 0.85925 0.97178 0.83356 1.12944 1.16486 1.11694 0.28490 0.32732 0.39312 1.15922 0.83114 0.82993 0.71076 0.96403 1.01172 1.10110 0.19454 0.19658 0.37021 1.15922 0.83113 0.82999 0.71094 0.96365 1.01687 1.09610 0.19397 0.20345 0.36365 1.15950 0.83091 0.85962 0.78132 0.87189 1.18284 0.96010 0.13896 0.47522 0.23760 1.15950 0.83091 0.85963 0.78132 0.87192 1.17766 0.96524 0.13906 0.46615 0.24671 1.17429 0.81402 0.71451 0.73296 0.83375 0.92298 0.88835 0.07549 0.18855 0.15275 1.17429 0.81402 0.71450 0.73301 0.83385 0.92476 0.88650 0.07552 0.19273 0.14836 1.17422 0.81432 0.72570 0.66666 0.93522 0.85651 0.93132 0.22233 0.10241 0.22108 1.17422 0.81431 0.72570 0.66664 0.93518 0.85828 0.92959 0.22216 0.10494 0.21867 1.17450 0.81403 0.78891 0.22967 0.87607 0.83325 0.79468 0.10753 0.02269 0.14805 1.17450 0.81403 0.78892 0.22984 0.87619 0.83131 0.79647 0.10745 0.02429 0.14659 0.50218 0.20875 0.50218 0.20877 0.50726 0.24885 0.50641 0.24681 0.51415 0.27208 0.51414 0.27210 0.50725 0.24881 0.50644 0.24694 0.48531 0.18158 0.48533 0.18165 0.49877 0.20060 0.50043 0.20120 0.49874 0.20060 0.50044 0.20120 0.0017 0.0313 -2.0752 2.0754 -92.8514 -92.7405 -81.4586 -7.7400 -0.1109 -0.1652 -3.8346 -3.7236 7.5582 -7.7400 -0.1109 -0.1652 -0.2693 0.7455 28.7503 -0.5320 -0.1320 22.6306 0.4833 -0.4321 -5.4587 16.1008 -3183.8417 -769.8465 -513.1391 -143.8461 -3.2058 111.0470 -0.8110 1.8967 -2.9191 -849.0171 -616.2027 -237.2516 -3.5565 -0.9267 66.6967 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 0 192.1547999999999 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:27SO1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s8;s3s5s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.053612 0.000000 4.052345 7.776950 0.000000 3.005145 2.322896 6.800036 0.000000 3.004711 6.816879 2.322857 5.998554 0.000000 4.381413 2.825674 8.137606 1.421657 7.342870 0.000000 4.380752 8.158760 2.825691 7.343231 1.421646 8.653835 0.000000 1.924986 2.454324 5.342917 2.493988 4.496388 3.836124 5.881165 0.000000 1.924662 5.339344 2.454411 4.485071 2.493931 5.868197 3.836106 2.928499 0.000000 2.870524 2.868356 5.809284 3.762013 4.660402 4.972960 5.901691 1.535912 3.657364 0.000000 2.870203 5.785313 2.867892 4.631982 3.762409 5.868742 4.973290 3.645801 1.535890 4.711702 0.000000 2.879819 1.268267 6.671469 1.383697 5.771684 2.458745 7.140426 1.546051 4.240910 2.550265 4.661874 0.000000 2.878958 6.676122 1.268227 5.761490 1.383747 7.127939 2.458824 4.246433 1.546034 4.684916 2.550233 5.576367 0.000000 2.449411 2.938097 5.142149 2.950749 4.788442 4.232109 6.192702 1.107623 2.740392 2.183870 3.109690 2.145141 4.223157 0.000000 2.449172 5.147197 2.939574 4.786244 2.949939 6.189691 4.231693 2.746247 1.107586 3.126199 2.183912 4.225898 2.145432 2.410735 0.000000 3.059267 3.109800 6.216939 3.944368 4.683732 5.062775 5.812405 2.186824 4.200428 1.102957 5.390340 2.858942 5.010495 3.103046 3.838874 0.000000 3.852192 2.573295 6.735345 4.099114 5.727885 5.129302 6.957669 2.170791 4.552785 1.103809 5.437866 2.735396 5.671882 2.551576 3.908819 1.785247 0.000000 3.069933 3.921673 5.174956 4.630855 4.141121 5.925938 5.304494 2.187839 3.302938 1.104512 4.495732 3.510923 4.137151 2.503182 2.551515 1.791585 1.797854 0.000000 3.067238 5.139632 3.922552 4.106935 4.630536 5.265871 5.925840 3.283873 2.187683 4.485425 1.104552 4.104827 3.511064 2.529800 2.504620 5.282446 5.033243 4.431304 0.000000 3.061035 6.190654 3.104559 4.651124 3.943769 5.773568 5.061198 4.189122 2.186735 5.390070 1.102939 4.985487 2.856538 3.824057 3.103117 5.932324 6.176397 5.293194 1.791613 0.000000 3.852046 6.711018 2.576716 5.698811 4.101643 6.922509 5.132451 4.542013 2.171036 5.440799 1.103795 5.648956 2.737893 3.890843 2.550263 6.180727 6.119328 5.047156 1.797849 1.785195 0.000000 2.489145 3.239680 6.081524 1.024109 5.383085 2.092476 6.701752 2.650376 3.913902 4.053359 3.967013 2.101777 5.095738 3.033063 4.427325 4.243392 4.601061 4.754417 3.596044 3.814787 5.060932 0.000000 2.489598 6.104203 3.239662 5.391437 1.024092 6.711347 2.092367 3.927621 2.650328 3.993498 4.054117 5.112012 2.101850 4.432280 3.031282 3.846070 5.087930 3.623796 4.753742 4.244828 4.603070 4.869335 0.000000 4.776012 2.896501 8.704299 2.025933 7.660180 1.030629 8.917226 4.221467 6.441596 5.124634 6.631120 2.785138 7.618544 4.809849 6.731981 5.010940 5.248846 6.147630 6.101416 6.545372 7.706213 2.740168 6.925449 0.000000 4.999338 2.769649 8.633035 2.021850 8.000800 1.030340 9.357197 4.138247 6.301335 5.238583 6.178494 2.711325 7.670327 4.338558 6.506487 5.472908 5.201751 6.195465 5.422024 6.182454 7.170766 2.787613 7.407376 1.688984 0.000000 4.774844 8.718384 2.893491 7.653861 2.025766 8.909112 1.030604 6.450548 4.220326 6.659899 5.123699 7.624872 2.783529 6.731274 4.808382 6.579840 7.736158 6.137284 6.146076 5.007839 5.251178 6.909873 2.741235 9.206534 9.650013 0.000000 4.999387 8.656513 2.772825 8.002363 2.022108 9.358342 1.030357 6.316086 4.139452 6.214986 5.240457 7.684530 2.713190 6.510821 4.339178 6.224648 7.210827 5.464621 6.197551 5.472499 5.206375 7.398868 2.786549 9.659719 9.996871 1.688997 0.000000 1.3235436 0.2981346 0.2830204 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= 159 159 159 159 159 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5536 LenP2D= 17798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.36D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 159 159 159 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1003.31003182147 -1003.11736103390 0.192670787568 -1003.55764505936 -0.440284025452 -1003.61389594252 -0.056250883161 -1003.65851394763 -0.044618005112 -1003.66256941091 -0.004055463285 -1003.66294677412 -0.000377363200 -1003.66297085726 -0.000024083146 -1003.66301555257 -0.000044695313 -1003.66301533089 0.000000221680 -1003.66301572613 -0.000000395233 -1003.66301583529 -0.000000109163 -1003.66301586947 -0.000000034177 -1003.66301587123 -0.000000001762 -1003.66301587125 -0.000000000022 -1003.66301587125 -0.000000000002 -1003.66301587 16 1.000533656396e+03 -4.266865644908e+03 1.310146295703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.69971777e-04 1.23178724e-02 -8.16442249e-01 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 16 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000013878 -0.000534806 0.034267336 0.044937827 0.049996494 0.005993284 -0.044952704 -0.050154448 0.004553693 -0.009787886 -0.005651294 0.004124290 0.009851519 0.005458972 0.004360258 0.012282978 0.003496082 -0.000467528 -0.012320754 -0.003430911 -0.000618951 0.009043605 -0.000491593 -0.016431397 -0.009069651 0.000944082 -0.016494024 0.009191695 0.015934642 -0.006262908 -0.009148770 -0.015717756 -0.006734349 -0.023400511 -0.052239554 -0.005833140 0.023389620 0.052469872 -0.004393127 -0.000381798 0.002878900 0.007504293 0.000405986 -0.003089750 0.007511612 -0.000739088 -0.001951768 0.002961450 0.000997291 -0.001279361 -0.002084937 -0.005719383 -0.001501955 -0.003354621 0.005736911 0.001601952 -0.003244363 0.000707913 0.001864507 0.003011957 -0.001008170 0.001333173 -0.002057813 -0.002314814 0.006380380 -0.004960668 0.002303772 -0.006248284 -0.005170776 -0.004623908 0.001381758 0.004727638 0.001711658 -0.004718756 -0.002876647 0.004633378 -0.001548832 0.004677962 -0.001712836 0.004818257 -0.002708524 0.052469872 0.015539171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.68506003620 -1003.68511037132 -0.000050335123 -1003.68510938203 0.000000989291 -1003.68511085134 -0.000001469312 -1003.68511101453 -0.000000163192 -1003.68511104404 -0.000000029505 -1003.68511104453 -0.000000000488 -1003.68511104465 -0.000000000121 -1003.68511104465 -0.000000000006 -1003.68511104465 0.000000000007 -1003.68511104 10 9.997787741946e+02 -4.221566567576e+03 1.287983525596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 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 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 -88.102794 -18.748520 -18.748435 -14.059211 -14.059118 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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 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74106 1.22732 0.97833 1.00766 1.06598 0.89946 1.79066 1.80915 1.79483 0.21230 0.20951 0.21228 0.59688 0.83250 0.64337 0.42746 0.90654 0.54291 1.13253 0.85918 0.97439 0.85568 1.12379 1.13238 1.11752 0.28682 0.37940 0.39836 1.13253 0.85918 0.97440 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0.48252 0.17606 0.49703 0.19729 0.49647 0.19706 0.49701 0.19722 0.49647 0.19709 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 S O O N N N N C C C C C C H H H H H H H H H H H H H H 0.101808 -0.260043 -0.259793 -0.365923 -0.366195 -0.502341 -0.502275 -0.465696 -0.467263 -0.630964 -0.630527 0.229288 0.229512 0.285716 0.286059 0.236157 0.257203 0.212396 0.212272 0.236325 0.257076 0.341433 0.341421 0.305681 0.306470 0.305768 0.306437 0.00000 -4.18594129e-03 7.50035525e-03 -3.47914356e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0106 0.0191 -0.0884 0.0911 -96.3987 -89.2720 -84.7257 -8.2216 -0.0457 -0.1019 -6.2666 0.8602 5.4064 -8.2216 -0.0457 -0.1019 -0.7819 0.3875 38.5812 -0.4135 -0.8698 62.9799 0.8201 -0.4246 1.0673 28.7909 -3616.1026 -764.3417 -482.1158 -204.0680 0.5807 117.9736 -0.4375 3.7776 -2.0868 -836.9960 -719.0428 -222.3777 -2.7536 0.0082 56.8897 0 -1003.685111 3.102E-9 2.662E-5 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-0.000006899 -0.000003954 0.000001887 -0.000011453 -0.000002020 0.000000602 0.000006506 0.000000347 0.000017263 -0.000000239 -0.000007278 192.1547999999999 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:27SO1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s8;s3s5s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000229973 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C6H14N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1547999999999 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:27SO1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s8;s3s5s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17708.inp" -scrdir="/scratch/" chk=000229973-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 000229973 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 32 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 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 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| 0.000116 0.000029 0.081617 0.033278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.632953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.1192246683 166 380 166 55 55 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 27 27 27 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 0 192.1547999999999 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:27SO1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s8;s3s5s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.053612 0.000000 4.052345 7.776950 0.000000 3.005145 2.322895 6.800036 0.000000 3.004711 6.816879 2.322857 5.998555 0.000000 4.381413 2.825673 8.137605 1.421656 7.342871 0.000000 4.380752 8.158759 2.825691 7.343232 1.421646 8.653835 0.000000 1.924986 2.454323 5.342917 2.493987 4.496389 3.836124 5.881165 0.000000 1.924662 5.339344 2.454411 4.485071 2.493931 5.868197 3.836106 2.928499 0.000000 2.870523 2.868356 5.809284 3.762012 4.660402 4.972960 5.901691 1.535912 3.657363 0.000000 2.870203 5.785313 2.867892 4.631983 3.762409 5.868742 4.973290 3.645801 1.535890 4.711702 0.000000 2.879820 1.268266 6.671469 1.383697 5.771685 2.458745 7.140426 1.546051 4.240910 2.550264 4.661874 0.000000 2.878957 6.676121 1.268228 5.761490 1.383746 7.127939 2.458824 4.246432 1.546033 4.684915 2.550233 5.576367 0.000000 2.449410 2.938096 5.142148 2.950749 4.788442 4.232109 6.192702 1.107623 2.740391 2.183870 3.109690 2.145141 4.223156 0.000000 2.449172 5.147196 2.939575 4.786243 2.949940 6.189691 4.231694 2.746247 1.107585 3.126199 2.183912 4.225898 2.145432 2.410734 0.000000 3.059267 3.109800 6.216939 3.944367 4.683732 5.062774 5.812405 2.186824 4.200427 1.102956 5.390339 2.858942 5.010494 3.103045 3.838874 0.000000 3.852192 2.573295 6.735344 4.099113 5.727885 5.129302 6.957669 2.170791 4.552785 1.103810 5.437866 2.735396 5.671881 2.551576 3.908819 1.785247 0.000000 3.069933 3.921673 5.174956 4.630855 4.141122 5.925938 5.304494 2.187839 3.302938 1.104512 4.495732 3.510924 4.137150 2.503181 2.551515 1.791585 1.797854 0.000000 3.067238 5.139631 3.922552 4.106935 4.630536 5.265871 5.925841 3.283872 2.187684 4.485424 1.104552 4.104826 3.511064 2.529799 2.504620 5.282445 5.033242 4.431304 0.000000 3.061036 6.190654 3.104559 4.651125 3.943769 5.773568 5.061199 4.189122 2.186735 5.390070 1.102939 4.985487 2.856538 3.824057 3.103117 5.932324 6.176398 5.293194 1.791614 0.000000 3.852046 6.711018 2.576716 5.698812 4.101643 6.922510 5.132451 4.542013 2.171036 5.440798 1.103795 5.648956 2.737893 3.890843 2.550263 6.180727 6.119328 5.047156 1.797850 1.785195 0.000000 2.489145 3.239679 6.081524 1.024109 5.383085 2.092476 6.701753 2.650375 3.913902 4.053358 3.967013 2.101777 5.095737 3.033063 4.427325 4.243391 4.601061 4.754418 3.596044 3.814787 5.060932 0.000000 2.489598 6.104203 3.239661 5.391437 1.024092 6.711347 2.092367 3.927621 2.650327 3.993498 4.054116 5.112012 2.101849 4.432279 3.031282 3.846070 5.087930 3.623796 4.753742 4.244828 4.603069 4.869335 0.000000 4.776012 2.896500 8.704299 2.025933 7.660181 1.030628 8.917226 4.221466 6.441596 5.124633 6.631120 2.785138 7.618543 4.809849 6.731981 5.010940 5.248845 6.147630 6.101415 6.545372 7.706213 2.740168 6.925449 0.000000 4.999338 2.769649 8.633035 2.021850 8.000800 1.030340 9.357198 4.138246 6.301336 5.238583 6.178495 2.711325 7.670327 4.338559 6.506487 5.472907 5.201751 6.195466 5.422025 6.182455 7.170767 2.787613 7.407377 1.688983 0.000000 4.774845 8.718383 2.893490 7.653862 2.025766 8.909112 1.030604 6.450548 4.220326 6.659899 5.123699 7.624872 2.783530 6.731274 4.808382 6.579841 7.736158 6.137285 6.146077 5.007839 5.251178 6.909874 2.741235 9.206535 9.650013 0.000000 4.999386 8.656512 2.772824 8.002363 2.022107 9.358341 1.030356 6.316086 4.139452 6.214985 5.240456 7.684530 2.713190 6.510820 4.339178 6.224648 7.210827 5.464621 6.197550 5.472498 5.206375 7.398868 2.786549 9.659719 9.996871 1.688997 0.000000 C6H14N4O2S 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 0 192.1547999999999 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:27SO1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;s4;s5;s1;s1;s8;s9;s2s4s8;s3s5s9;s8;s9;s10;s10;s10;s11;s11;s11;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3235439 0.2981346 0.2830204 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= 6105 NPrTT= 30204 LenC2= 5536 LenP2D= 17798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.36D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 159 159 159 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1003.31675451334 -1002.66169329598 0.655061217355 -1003.31448972913 -0.652796433148 -1003.67539606190 -0.360906332766 -1003.67993101434 -0.004534952440 -1003.68460720585 -0.004676191512 -1003.68491181588 -0.000304610033 -1003.68511865943 -0.000206843554 -1003.68512418615 -0.000005526714 -1003.68513522395 -0.000011037798 -1003.68509224584 0.000042978111 -1003.68509234437 -0.000000098538 -1003.68509230168 0.000000042693 -1003.68509237481 -0.000000073132 -1003.68509238431 -0.000000009494 -1003.68509238437 -0.000000000068 -1003.68509238439 -0.000000000016 -1003.68509238441 -0.000000000020 -1003.68509238 18 9.997788859055e+02 -4.221566939087e+03 1.287983736129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407276. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.27D-15 1.19D-09 XBig12= 1.90D+02 4.18D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.27D-15 1.19D-09 XBig12= 6.72D+01 1.67D+00. 81 vectors produced by pass 2 Test12= 7.27D-15 1.19D-09 XBig12= 2.38D-01 4.94D-02. 81 vectors produced by pass 3 Test12= 7.27D-15 1.19D-09 XBig12= 8.47D-05 9.85D-04. 53 vectors produced by pass 4 Test12= 7.27D-15 1.19D-09 XBig12= 7.99D-09 1.07D-05. 4 vectors produced by pass 5 Test12= 7.27D-15 1.19D-09 XBig12= 4.84D-13 9.87D-08. 2 vectors produced by pass 6 Test12= 7.27D-15 1.19D-09 XBig12= 2.15D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 383 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.054 -5.358 107.275 -0.042 -0.025 98.101 252.295 -34.391 187.565 -0.129 -0.162 184.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1057.700S Thu Jan 4 23:30:18 2018 -88.10279 -18.74852 -18.74844 -14.05921 -14.05911 -14.02774 -14.02769 -10.01586 -10.01575 -9.96422 -9.96419 -9.90346 -9.90336 -7.70373 -5.72684 -5.72241 -5.71308 -0.96820 -0.96804 -0.90034 -0.90027 -0.77891 -0.75738 -0.73119 -0.71039 -0.64259 -0.60191 -0.58662 -0.54649 -0.53677 -0.49290 -0.48325 -0.46978 -0.46932 -0.45571 -0.43896 -0.43384 -0.39014 -0.37561 -0.37015 -0.36851 -0.36359 -0.34765 -0.34205 -0.33655 -0.33316 -0.31688 -0.28901 -0.23972 -0.23744 -0.23067 -0.22586 -0.22151 -0.21911 -0.20633 -0.05336 -0.04136 -0.02077 0.00364 0.04458 0.04835 0.06212 0.07630 0.07868 0.09129 0.10521 0.11364 0.11547 0.13418 0.13754 0.15567 0.15720 0.15728 0.16374 0.16742 0.17320 0.17778 0.18451 0.20635 0.21220 0.23715 0.25600 0.26085 0.26759 0.29094 0.30556 0.30667 0.31456 0.32778 0.35102 0.35377 0.37428 0.37436 0.38404 0.39952 0.40321 0.41771 0.43362 0.44794 0.46173 0.47192 0.47544 0.47905 0.48870 0.49387 0.50506 0.50814 0.52388 0.58783 0.59140 0.59505 0.61089 0.62248 0.63614 0.68559 0.70652 0.74298 0.75498 0.78705 0.82456 0.82624 0.84650 0.85290 0.88128 0.88638 0.91265 0.91984 0.92138 0.92855 0.94030 0.94310 0.96611 0.97563 1.00725 1.06755 1.08463 1.09665 1.11187 1.11932 1.15531 1.16726 1.24836 1.26925 1.28153 1.33316 1.39411 1.40644 1.65992 1.67523 5.14019 5.20813 5.31279 7.46291 22.39360 22.40394 22.56086 22.57047 22.60995 22.63672 31.39066 31.39139 31.45565 31.45757 41.53644 41.54443 191.71129 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 S O O N N N N C C C C C C H H H H H H H H H H H H H H 0.101854 -0.260045 -0.259792 -0.365952 -0.366249 -0.502316 -0.502246 -0.465784 -0.467353 -0.630891 -0.630459 0.229333 0.229573 0.285729 0.286076 0.236137 0.257192 0.212383 0.212258 0.236305 0.257070 0.341430 0.341423 0.305672 0.306463 0.305759 0.306432 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O N N N N C C C C C C 0.101854 -0.260045 -0.259792 -0.024521 -0.024827 0.109820 0.109944 -0.180055 -0.181277 0.074821 0.075173 0.229333 0.229573 0.00000 4.47045034e-03 6.94912633e-03 3.48912807e-02 1.64053545e+02 -5.35801820e+00 1.07274651e+02 -4.15769537e-02 -2.49980395e-02 9.81005063e+01 -16.1109 -11.0965 -0.0023 -0.0019 0.0011 5.4356 14.8761 22.3512 36.1141 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 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 13.0881 21.8378 36.0958 47.5446 91.0887 112.1615 117.3397 145.4508 166.9415 181.3699 198.8886 218.0287 219.8297 259.1196 290.0375 291.5625 308.1423 325.4146 375.4196 402.2342 412.6883 514.1429 549.2175 650.2636 664.2837 671.1084 679.3177 728.0685 739.8425 771.6556 773.1066 900.5914 902.3551 981.9977 992.9697 1057.6357 1064.2040 1068.7079 1080.5224 1150.0952 1151.2798 1192.1582 1221.9748 1252.0250 1254.8068 1268.9502 1279.0184 1285.2708 1287.7883 1389.8405 1390.1954 1444.1229 1453.6090 1457.1796 1459.3767 1468.9277 1469.3810 1604.0245 1604.8360 1676.3050 1677.0066 2995.6933 2996.1405 3008.3032 3010.5361 3094.5908 3094.9175 3105.2397 3105.4546 3389.4421 3389.5383 3500.6741 3501.0978 3506.8326 3506.8640 6.2304 4.2386 7.6638 5.2608 4.0635 1.5360 1.4301 4.4507 1.8627 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