Gaussian 09 GINC-KIMIK2032 CBGUSER 000219746 EM64L-G09RevD.01 27-Nov-2017 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 251.60759999999988 0 1 AuxInfo=1/0/N:18,17,16,15,13,10,14,8,12,9,7,11,1,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:27ClO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s2s6s8;s1s9;s9;s5s6;s12;s13;s15s16;s14;s4;s10;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11365.inp" -scrdir="/scratch/" chk=000219746.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219746 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 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 (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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 12 13 13 14 15 15 16 16 17 18 18 18 12 11 4 7 9 10 19 7 14 11 14 8 10 11 12 13 20 15 16 21 18 17 22 17 23 24 25 26 27 1.7213 1.2068 1.443 1.4418 1.4488 1.4069 1.0249 1.3193 1.4399 1.4346 1.318 1.4664 1.3714 1.4823 1.4083 1.405 1.0867 1.3959 1.3968 1.0942 1.4891 1.3982 1.0917 1.3988 1.0914 1.0909 1.1026 1.1015 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 4 4 7 3 3 10 7 11 3 3 5 7 7 10 3 3 12 4 4 8 2 2 6 1 1 9 9 9 16 5 5 6 12 12 17 13 13 17 15 15 16 14 14 14 25 25 26 3 3 3 4 4 4 5 6 7 7 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 18 18 18 7 9 9 10 19 19 14 14 5 8 8 10 11 11 12 13 13 8 20 20 6 8 8 9 15 15 16 21 21 6 18 18 17 22 22 17 23 23 16 24 24 25 26 27 26 27 27 105.5387 115.3226 122.7742 108.3025 114.2574 122.2036 113.963 122.9545 127.7349 106.4215 125.7544 108.3328 117.7224 133.9376 118.6685 121.9642 119.2573 109.128 121.3784 129.3638 122.1027 123.95 113.9461 120.576 118.5152 120.9077 119.7411 120.2567 119.9867 125.6006 113.7078 120.6894 119.3445 120.1235 120.5304 120.532 119.4967 119.9712 120.216 119.7308 120.0527 110.8982 111.196 111.7092 106.7605 107.9923 108.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 7 7 9 9 4 4 9 9 4 4 7 7 3 3 19 19 14 14 7 7 14 14 11 11 3 3 5 5 7 7 11 11 7 7 10 10 3 3 13 13 3 3 12 12 1 1 9 9 9 9 21 21 5 5 5 6 6 6 12 12 22 22 13 13 23 23 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 7 7 14 14 11 11 14 14 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 10 19 10 19 5 8 5 8 12 13 12 13 8 20 8 20 3 8 6 18 2 8 5 18 10 11 10 11 4 20 4 20 2 6 2 6 1 15 1 15 16 21 16 21 17 22 17 22 17 23 17 23 25 26 27 25 26 27 16 24 16 24 15 24 15 24 15.5292 155.4128 154.3942 -65.7223 170.7207 -12.5841 35.7289 -147.576 73.916 -109.9273 -155.0035 21.1532 -12.572 171.2032 -148.6037 35.1715 173.3512 -2.7417 2.6174 -177.9295 179.6637 -0.7049 -0.9215 179.6609 5.3651 -175.4774 -177.8554 1.3021 4.3888 -179.7807 -174.5754 1.2551 -179.8078 0.5686 -0.9186 179.4578 -3.3392 176.2766 -179.602 0.0138 -175.8554 2.7124 0.2794 178.8472 179.47 -0.0759 -0.1536 -179.6994 -0.4351 179.4639 -179.0068 0.8922 59.879 -58.7507 -179.5969 -120.6381 120.7322 -0.1141 0.0001 -179.748 179.5441 -0.2041 0.2955 -179.9572 -179.6031 0.1443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 162 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= 8515 NPrTT= 43769 LenC2= 7588 LenP2D= 25051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.87D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00750 0.00846 0.01133 0.01172 0.01434 0.01653 0.01676 0.01835 0.01913 0.02018 0.02094 0.02110 0.02111 0.02124 0.02126 0.02131 0.02352 0.02629 0.03208 0.03771 0.05672 0.07451 0.07512 0.15014 0.15228 0.15842 0.15989 0.16002 0.16002 0.16036 0.16073 0.16318 0.19474 0.21884 0.22659 0.22811 0.23855 0.24359 0.24858 0.24898 0.25010 0.25160 0.25251 0.26446 0.29653 0.31835 0.33000 0.33360 0.33385 0.33428 0.33550 0.34430 0.34624 0.34652 0.34720 0.35212 0.36817 0.36955 0.38428 0.39031 0.40042 0.41269 0.43116 0.43421 0.44240 0.45379 0.45636 0.45843 0.48403 0.49188 0.58818 0.60327 0.88032 1.23179 RFO step: Lambda=-1.33754445D-08. 1 2 0.00058875 0.00000017 0.00000019 0.00000015 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 A47 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 D65 D66 3.50787 2.39545 2.66528 2.68691 2.70083 2.58448 1.93668 2.53620 2.67255 2.69409 2.53683 2.72204 2.63551 2.79195 2.69205 2.69786 2.05481 2.65951 2.65470 2.07217 2.85191 2.66369 2.06659 2.66865 2.06821 2.06724 2.08889 2.08914 2.07677 1.85272 2.16864 2.26181 1.92760 2.07454 2.28103 1.96796 2.10692 2.22342 1.87360 2.18616 1.87469 2.07988 2.32861 2.20577 2.03893 2.03849 1.89616 2.11579 2.27124 2.14438 2.14582 1.99298 2.16932 1.98472 2.12914 2.11678 2.04216 2.12424 2.23246 1.98956 2.06117 2.09671 2.07847 2.10800 2.10873 2.07413 2.10032 2.07652 2.09062 2.11605 1.92437 1.92392 1.91640 1.86618 1.91685 1.91558 -0.00111 -3.13697 -3.13811 0.00922 -3.14021 0.00095 -0.00355 3.13761 -0.01263 3.12941 3.13470 -0.00646 0.00083 -3.14060 3.13580 -0.00563 -3.14113 0.00098 -0.00088 3.14014 -3.14133 0.00025 0.00028 -3.14072 -0.00048 3.14149 3.14069 -0.00053 -0.00020 3.14121 3.14094 -0.00083 3.14144 -0.00014 0.00034 -3.14125 -0.00135 3.14112 3.13981 -0.00092 -3.14139 0.00170 0.00060 -3.13950 -3.14032 0.00106 0.00049 -3.14132 0.00015 -3.14146 3.14017 -0.00144 1.01838 -1.03801 3.13271 -2.12372 2.10308 -0.00939 0.00029 3.14149 -3.14108 0.00012 -0.00061 3.14138 3.14100 -0.00019 0.00000 -0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00041 -0.00024 -0.00061 -0.00003 -0.00003 0.00018 0.00018 0.00094 0.00090 0.00070 0.00066 0.00011 0.00000 0.00053 0.00042 -0.00003 -0.00004 -0.00002 0.00017 -0.00004 -0.00008 0.00008 -0.00011 0.00009 0.00003 0.00009 0.00003 -0.00012 0.00000 -0.00005 0.00008 0.00000 0.00003 -0.00009 -0.00006 0.00014 0.00004 0.00018 0.00008 -0.00001 -0.00010 -0.00005 -0.00014 -0.00014 -0.00010 -0.00005 -0.00001 -0.00002 -0.00001 0.00008 0.00009 -0.00012 -0.00011 -0.00011 0.00005 0.00005 0.00006 -0.00002 0.00001 -0.00006 -0.00003 0.00006 0.00003 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00005 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00006 0.00001 0.00004 0.00002 -0.00012 -0.00013 -0.00012 -0.00004 0.00005 0.00013 0.00005 -0.00007 -0.00014 -0.00026 -0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00009 0.00003 0.00013 -0.00003 0.00000 0.00001 -0.00009 0.00003 0.00003 0.00010 0.00011 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00006 -0.00002 -0.00005 -0.00008 -0.00009 0.00004 0.00003 0.00008 0.00001 -0.00003 -0.00010 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00008 0.00006 0.00041 0.00039 0.00035 0.00050 0.00048 0.00044 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00000 -0.00007 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00007 0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00005 0.00001 -0.00001 -0.00039 -0.00036 -0.00074 -0.00015 -0.00007 0.00023 0.00031 0.00100 0.00083 0.00056 0.00040 0.00009 -0.00005 0.00053 0.00039 -0.00003 -0.00013 0.00001 0.00029 -0.00007 -0.00007 0.00009 -0.00020 0.00012 0.00006 0.00020 0.00014 -0.00013 0.00002 -0.00006 0.00009 -0.00003 -0.00003 -0.00011 -0.00010 0.00006 -0.00005 0.00022 0.00011 0.00007 -0.00009 -0.00008 -0.00024 -0.00016 -0.00013 -0.00006 -0.00003 -0.00001 -0.00003 0.00016 0.00014 0.00030 0.00028 0.00025 0.00055 0.00053 0.00050 -0.00003 0.00002 -0.00006 -0.00001 0.00007 0.00001 0.00008 0.00003 3.50784 2.39544 2.66528 2.68684 2.70079 2.58450 1.93667 2.53621 2.67254 2.69406 2.53683 2.72206 2.63550 2.79194 2.69202 2.69785 2.05481 2.65948 2.65469 2.07216 2.85189 2.66370 2.06658 2.66864 2.06820 2.06724 2.08890 2.08913 2.07678 1.85276 2.16864 2.26178 1.92757 2.07455 2.28105 1.96796 2.10693 2.22342 1.87360 2.18616 1.87469 2.07987 2.32863 2.20576 2.03894 2.03848 1.89617 2.11582 2.27120 2.14438 2.14580 1.99300 2.16925 1.98476 2.12917 2.11677 2.04219 2.12422 2.23245 1.98956 2.06117 2.09668 2.07851 2.10800 2.10873 2.07414 2.10032 2.07653 2.09062 2.11604 1.92437 1.92393 1.91642 1.86618 1.91679 1.91559 -0.00112 -3.13737 -3.13847 0.00848 -3.14035 0.00088 -0.00332 3.13792 -0.01163 3.13024 3.13526 -0.00606 0.00092 -3.14065 3.13633 -0.00523 -3.14116 0.00085 -0.00087 3.14043 -3.14140 0.00018 0.00037 -3.14092 -0.00036 3.14155 3.14089 -0.00039 -0.00033 3.14123 3.14088 -0.00074 3.14141 -0.00017 0.00023 -3.14135 -0.00129 3.14107 3.14003 -0.00080 -3.14133 0.00160 0.00052 -3.13974 -3.14048 0.00093 0.00042 -3.14135 0.00014 -3.14149 3.14033 -0.00129 1.01868 -1.03773 3.13296 -2.12317 2.10361 -0.00889 0.00027 3.14152 -3.14114 0.00011 -0.00054 3.14140 3.14108 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.003580 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.133784e-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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 12 13 13 14 15 15 16 16 17 18 18 18 12 11 4 7 9 10 19 7 14 11 14 8 10 11 12 13 20 15 16 21 18 17 22 17 23 24 25 26 27 1.8563 1.2676 1.4104 1.4219 1.4292 1.3676 1.0248 1.3421 1.4143 1.4257 1.3424 1.4404 1.3947 1.4774 1.4246 1.4276 1.0874 1.4074 1.4048 1.0965 1.5092 1.4096 1.0936 1.4122 1.0944 1.0939 1.1054 1.1055 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 4 4 7 3 3 10 7 11 3 3 5 7 7 10 3 3 12 4 4 8 2 2 6 1 1 9 9 9 16 5 5 6 12 12 17 13 13 17 15 15 16 14 14 14 25 25 26 3 3 3 4 4 4 5 6 7 7 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 18 18 18 7 9 9 10 19 19 14 14 5 8 8 10 11 11 12 13 13 8 20 20 6 8 8 9 15 15 16 21 21 6 18 18 17 22 22 17 23 23 16 24 24 25 26 27 26 27 27 106.153 124.2541 129.5922 110.4434 118.8622 130.6934 112.756 120.7177 127.3925 107.3496 125.2579 107.412 119.1685 133.4195 126.3813 116.822 116.7966 108.642 121.2257 130.1323 122.8639 122.9466 114.1896 124.2929 113.7163 121.9907 121.2828 117.0073 121.7099 127.9103 113.9934 118.0963 120.1327 119.0876 120.7797 120.8213 118.8391 120.3396 118.9759 119.7836 121.2406 110.2581 110.2325 109.8019 106.924 109.8271 109.7548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 7 7 9 9 4 4 9 9 4 4 7 7 3 3 19 19 14 14 7 7 14 14 11 11 3 3 5 5 7 7 11 11 7 7 10 10 3 3 13 13 3 3 12 12 1 1 9 9 9 9 21 21 5 5 5 6 6 6 12 12 22 22 13 13 23 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 7 7 14 14 11 11 14 14 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 10 19 10 19 5 8 5 8 12 13 12 13 8 20 8 20 3 8 6 18 2 8 5 18 10 11 10 11 4 20 4 20 2 6 2 6 1 15 1 15 16 21 16 21 17 22 17 22 17 23 17 23 25 26 27 25 26 27 16 24 16 24 15 24 15 -0.0637 -179.7354 -179.8002 0.5281 -179.9206 0.0544 -0.2032 179.7718 -0.7236 179.3017 179.6048 -0.3699 0.0475 -179.9431 179.6683 -0.3223 -179.9732 0.0559 -0.0507 179.9167 -179.9851 0.0144 0.0162 -179.95 -0.0274 179.9939 179.9483 -0.0304 -0.0117 179.9778 179.9627 -0.0478 179.9912 -0.0083 0.0192 -179.9803 -0.0771 179.9727 179.8976 -0.0525 -179.9886 0.0972 0.0342 -179.88 -179.9272 0.0606 0.0278 -179.9844 0.0087 -179.9924 179.9188 -0.0823 58.349 -59.4735 179.491 -121.6801 120.4974 -0.5381 0.0169 179.9944 -179.9707 0.0068 -0.0349 179.988 179.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.60759999999988 AuxInfo=1/0/N:18,17,16,15,13,10,14,8,12,9,7,11,1,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:27ClO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s2s6s8;s1s9;s9;s5s6;s12;s13;s15s16;s14;s4;s10;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.315795 0.000000 2.987412 4.704834 0.000000 3.219892 4.423682 1.442966 0.000000 5.172888 4.143249 2.479381 3.582088 0.000000 7.007138 2.313972 4.168107 4.619470 2.453548 0.000000 4.358912 3.652660 1.441756 2.296833 1.319277 2.746720 0.000000 5.053378 2.377247 2.328991 2.263759 2.480209 2.445669 1.466358 0.000000 2.722532 6.006268 1.448762 2.443224 3.116187 5.225205 2.537516 3.650650 0.000000 4.470317 3.107828 2.310134 1.406942 3.570375 3.792144 2.301273 1.371367 3.595331 0.000000 6.476169 1.206774 3.717983 3.730392 2.936823 1.434598 2.523781 1.482255 4.973431 2.626523 0.000000 1.721277 7.153051 2.457594 3.138651 4.354403 6.489471 3.761598 4.776890 1.408281 4.470449 6.169747 0.000000 4.019374 6.398903 2.495579 3.475078 3.145115 5.320414 3.005636 4.212609 1.404960 4.421100 5.319047 2.427171 0.000000 6.484013 3.511298 3.711623 4.547363 1.439905 1.317981 2.314493 2.764413 4.517301 4.105076 2.419132 5.774381 4.464735 0.000000 2.684311 8.419219 3.747416 4.441639 5.323556 7.601099 4.936560 6.047779 2.439551 5.787400 7.400340 1.395924 2.812097 6.761573 0.000000 4.507311 7.785614 3.763338 4.679618 4.381029 6.625974 4.380091 5.607647 2.423259 5.745046 6.703383 2.786229 1.396837 5.677393 2.424890 0.000000 3.985704 8.691360 4.251078 5.071801 5.329007 7.654858 5.180638 6.390495 2.804499 6.321865 7.624613 2.411712 2.427581 6.715044 1.398154 1.398828 0.000000 7.517587 4.754712 4.923795 5.925739 2.452531 2.440860 3.636662 4.252203 5.478488 5.583999 3.787085 6.679549 5.188514 1.489087 7.488155 6.187850 7.268196 0.000000 2.627849 5.227801 2.085158 1.024945 4.447996 5.557467 3.197981 3.181406 2.783998 2.137056 4.625129 3.001791 3.995069 5.473124 4.284711 5.025211 5.144285 6.826471 0.000000 5.105089 3.165910 3.336855 2.180024 4.603464 4.445088 3.367740 2.225276 4.557699 1.086678 3.097497 5.307868 5.399960 4.979528 6.614101 6.685199 7.208990 6.468552 2.577350 0.000000 4.894369 5.802251 2.738500 3.670122 2.638265 4.595640 2.713318 3.842040 2.172656 4.301660 4.724981 3.423251 1.094208 3.760597 3.906165 2.162466 3.417454 4.445617 4.406088 5.283003 0.000000 2.823310 9.312832 4.617132 5.190890 6.303336 8.569568 5.878571 6.936749 3.427461 6.568743 8.322710 2.161042 3.903804 7.742810 1.091721 3.417147 2.167370 8.462034 4.851429 7.324603 4.997847 0.000000 5.598672 8.280965 4.645756 5.556386 4.848439 6.988401 5.039153 6.250867 3.410480 6.508871 7.202319 3.877640 2.154914 6.001648 3.413000 1.091426 2.161786 6.326027 5.989309 7.445334 2.481156 4.318226 0.000000 4.842453 9.753375 5.341747 6.137291 6.316302 8.659840 6.246084 7.468838 3.895414 7.398622 8.681110 3.400721 3.414567 7.675567 2.158192 2.162238 1.090921 8.118381 6.165219 8.268408 4.315207 2.493771 2.490396 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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 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 -100.74446 -18.73349 -14.11473 -14.11182 -13.99733 -13.97741 -10.00157 -9.99649 -9.99301 -9.99203 -9.98962 -9.97723 -9.94332 -9.94131 -9.93943 -9.93571 -9.93490 -9.88432 -9.22567 -7.05086 -7.03773 -7.03687 -1.00770 -0.96917 -0.89381 -0.87204 -0.83263 -0.80381 -0.79196 -0.75385 -0.71328 -0.69780 -0.67609 -0.61970 -0.61051 -0.58471 -0.57059 -0.54890 -0.53158 -0.49736 -0.48908 -0.47165 -0.46127 -0.45526 -0.43646 -0.43111 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0.81400 0.75831 0.53551 0.95543 0.86688 0.80284 0.09923 0.10323 0.19444 1.17457 0.81409 0.78984 0.33876 0.83418 0.92257 0.74469 0.16481 -0.02408 0.19321 1.17436 0.81406 0.75459 0.50377 0.91759 0.88021 0.83205 0.07508 0.07559 0.18164 1.17437 0.81412 0.75614 0.52423 0.90927 0.89374 0.82142 -0.03494 0.17758 0.19450 1.17440 0.81413 0.75823 0.52481 0.94264 0.86854 0.80579 0.11644 0.07605 0.13677 1.17417 0.81428 0.72804 0.70442 0.94992 0.87407 0.92485 0.23416 0.15489 0.20312 0.48394 0.18102 0.50565 0.19571 0.50900 0.21396 0.51218 0.22651 0.51534 0.24113 0.51584 0.23953 0.50545 0.25393 0.50637 0.25936 0.50554 0.24089 8.7408 -1.0342 0.5550 8.8193 -128.8470 -94.4505 -111.7530 -1.5919 6.2753 2.2691 -17.1635 17.2330 -0.0695 -1.5919 6.2753 2.2691 181.9358 2.1435 33.1526 -17.8919 54.6906 -18.1637 -24.0086 13.5823 21.8884 8.3734 -5134.1420 -1475.0716 -479.2243 144.0738 245.3745 150.6756 -50.4081 159.9899 -45.1612 -1051.2620 -906.6304 -342.7287 28.2106 89.2509 55.1877 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 0 251.60759999999988 AuxInfo=1/0/N:18,17,16,15,13,10,14,8,12,9,7,11,1,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:27ClO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s2s6s8;s1s9;s9;s5s6;s12;s13;s15s16;s14;s4;s10;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.409303 0.000000 3.340223 4.719620 0.000000 3.004034 4.411526 1.410407 0.000000 5.764923 4.209287 2.478017 3.574114 0.000000 7.427297 2.366569 4.168753 4.603563 2.476942 0.000000 4.747497 3.690531 1.421852 2.264227 1.342100 2.763980 0.000000 5.205828 2.413872 2.306084 2.243865 2.471443 2.437509 1.440441 0.000000 2.907758 6.120176 1.429216 2.510204 3.147936 5.301888 2.579643 3.709706 0.000000 4.306275 3.125846 2.281929 1.367649 3.580333 3.804435 2.285218 1.394652 3.649023 0.000000 6.681776 1.267619 3.699678 3.703982 2.941668 1.425650 2.516374 1.477438 5.043065 2.638257 0.000000 1.856286 7.219772 2.547041 3.068170 4.570273 6.650982 3.891524 4.822233 1.424572 4.406964 6.244190 0.000000 4.193078 6.673106 2.433552 3.764798 2.905764 5.351328 2.984917 4.373101 1.427643 4.697560 5.471229 2.429265 0.000000 7.013970 3.571969 3.674268 4.498838 1.414250 1.342430 2.295584 2.723657 4.533114 4.086112 2.406201 5.946635 4.295923 0.000000 2.743707 8.538762 3.821434 4.473109 5.493669 7.763223 5.056376 6.126668 2.476758 5.802866 7.504294 1.407351 2.814936 6.906347 0.000000 4.650318 8.076611 3.739232 4.971097 4.203529 6.677395 4.389565 5.773756 2.468698 6.021127 6.868770 2.800240 1.404806 5.542080 2.431003 0.000000 4.087396 8.925852 4.295822 5.271765 5.354248 7.784348 5.267347 6.536890 2.869689 6.500238 7.783525 2.441147 2.449625 6.744695 1.409562 1.412190 0.000000 8.214608 4.813568 4.923692 5.908953 2.452235 2.447031 3.651440 4.232508 5.514627 5.588025 3.778124 6.934878 4.914851 1.509165 7.697070 5.935470 7.273901 0.000000 2.152316 5.303247 2.105946 1.024846 4.491483 5.627716 3.227292 3.249993 2.724396 2.179112 4.690627 2.766767 4.126393 5.496680 4.140839 5.144607 5.165577 6.877870 0.000000 4.730895 3.174938 3.308251 2.143526 4.617373 4.462931 3.353949 2.254402 4.609977 1.087361 3.120390 5.186104 5.740436 4.970156 6.593357 7.032958 7.412507 6.478933 2.604051 0.000000 5.063234 6.120441 2.587755 3.998030 2.044834 4.519508 2.563465 4.003149 2.159250 4.645486 4.869223 3.413169 1.096547 3.353213 3.911236 2.189807 3.452410 3.837716 4.588656 5.729794 0.000000 2.786723 9.377511 4.704450 5.135019 6.543833 8.756020 6.015609 6.983596 3.455212 6.498536 8.403772 2.161712 3.908336 7.951825 1.093590 3.430826 2.181851 8.780787 4.612980 7.180294 5.004466 0.000000 5.744494 8.622337 4.590892 5.903182 4.529718 6.981457 4.999699 6.430903 3.449293 6.851182 7.376070 3.894569 2.157432 5.740372 3.428339 1.094447 2.180253 5.851782 6.164944 7.897733 2.509213 4.346018 0.000000 4.911743 10.006576 5.389633 6.348060 6.341096 8.796832 6.336224 7.624139 3.963586 7.589966 8.852009 3.430278 3.445754 7.707738 2.171504 2.189381 1.093935 8.119599 6.190250 8.491014 4.366647 2.512598 2.532390 0.000000 8.305019 5.492326 5.117442 6.200448 2.724817 3.184174 3.975678 4.722764 5.531968 6.017220 4.425868 6.919023 4.781492 2.157480 7.565940 5.670805 7.033077 1.105395 7.124552 6.950121 3.708074 8.652036 5.484007 7.816689 0.000000 8.307829 5.483994 5.124139 6.204406 2.732731 3.177167 3.980036 4.721759 5.543982 6.017260 4.419996 6.928829 4.802303 2.157253 7.579438 5.694270 7.052334 1.105525 7.128300 6.948377 3.733644 8.663837 5.512721 7.837392 1.776390 0.000000 9.124317 4.760278 5.794079 6.640761 3.383044 2.518197 4.438890 4.734563 6.512733 6.127600 3.943754 7.937225 5.991642 2.146873 8.755293 7.033515 8.366868 1.098981 7.642575 6.909552 4.923550 9.833210 6.941333 9.218302 1.803813 1.803119 0.000000 0.6920450 0.2516643 0.1847690 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= 200 200 200 200 200 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 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= 8515 NPrTT= 43769 LenC2= 7553 LenP2D= 24893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.71D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1215.45367094819 -1213.35574132005 2.097929628143 -1214.99973883178 -1.643997511734 -1215.79696864745 -0.797229815669 -1215.81067644656 -0.013707799113 -1215.84706408496 -0.036387638394 -1215.84907401665 -0.002009931698 -1215.84958096743 -0.000506950775 -1215.84961272600 -0.000031758570 -1215.84962684139 -0.000014115388 -1215.84962827749 -0.000001436100 -1215.84979702973 -0.000168752248 -1215.84979689415 0.000000135586 -1215.84979715109 -0.000000256946 -1215.84979745748 -0.000000306382 -1215.84979751911 -0.000000061634 -1215.84979752296 -0.000000003852 -1215.84979752308 -0.000000000112 -1215.84979752312 -0.000000000042 -1215.84979752311 0.000000000005 -1215.84979752 20 1.211646381998e+03 -5.552186602017e+03 1.775388927045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43889703e+00 -4.06892505e-01 2.18352500e-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 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003666256 -0.040210794 -0.026758764 -0.063087982 -0.050653435 0.026140823 -0.005736978 0.016658728 0.023529555 -0.019470821 -0.010700328 -0.009418441 0.001167078 0.011318037 -0.005038859 -0.015371200 -0.002009688 0.001679290 -0.004343123 -0.021921922 -0.002573594 0.000565889 0.019425168 -0.008520756 -0.005903641 -0.001564976 -0.009716761 0.019498096 -0.002808324 0.006778417 0.057981850 0.046329940 -0.023793668 0.002507757 0.027189688 0.018326143 -0.010114238 0.002438156 0.003483765 0.021733887 -0.009862717 0.003219686 0.008584889 -0.001873573 -0.001891765 0.000360670 0.009302824 0.006977767 0.009802008 0.005140796 0.000966123 -0.008688838 0.011744705 -0.003282219 0.002936303 -0.000850193 0.000664648 0.001047574 -0.002461454 -0.000168866 -0.000327431 -0.001605179 -0.001899015 0.000781965 -0.001305290 -0.000757193 0.000028204 0.001593596 0.001327228 0.002427670 0.000913012 -0.000164614 0.002718004 -0.000740116 -0.001368658 0.003389270 0.000288878 0.001205654 0.001179394 -0.003775536 0.001054075 0.063087982 0.016268915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1215.87066034385 -1215.87066651272 -0.000006168866 -1215.87066652407 -0.000000011352 -1215.87066653630 -0.000000012229 -1215.87066655050 -0.000000014205 -1215.87066655093 -0.000000000431 -1215.87066655095 -0.000000000011 -1215.87066655100 -0.000000000053 -1215.87066655098 0.000000000014 -1215.87066655 9 1.211121611753e+03 -5.522654443567e+03 1.760646130216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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 0.74384 1.22400 0.97503 1.00946 1.08894 0.94241 1.80190 1.78230 1.80314 0.22702 0.22889 0.22774 0.91491 0.66276 0.92351 0.93643 0.58609 0.98463 1.13254 0.85915 0.97615 0.85909 1.16871 1.19879 0.99854 0.32211 0.35082 0.36844 1.15918 0.83100 0.82360 0.76036 0.99809 0.86888 1.19227 0.12000 0.06732 0.40622 1.15918 0.83113 0.84171 0.69347 1.02867 0.88287 1.17748 0.10087 0.08049 0.42951 1.15969 0.83034 0.87375 0.78162 1.01360 1.00086 0.93358 0.13716 0.09595 0.32959 1.15980 0.83026 0.89081 0.74079 1.11311 0.93902 0.86748 0.23577 -0.05679 0.30802 1.17433 0.81397 0.77307 0.23807 0.82419 0.93116 0.82217 0.01731 -0.01489 0.19642 1.17423 0.81395 0.74918 0.45583 0.93100 0.87869 0.84677 -0.03967 -0.07331 0.25395 1.17431 0.81408 0.76205 0.27748 0.80889 0.93081 0.85371 -0.16618 -0.22385 0.19859 1.17437 0.81404 0.76432 0.55106 0.81209 1.00561 0.77438 0.03892 0.14275 0.18506 1.17450 0.81400 0.78734 0.26480 0.87923 0.87101 0.75119 0.16197 0.12811 0.18148 1.17446 0.81387 0.73689 0.73882 0.94405 0.71142 0.87813 0.09448 -0.03276 0.26760 1.17435 0.81400 0.75607 0.57673 0.98798 0.88752 0.74923 0.10968 0.05932 0.22290 1.17457 0.81408 0.78881 0.33575 0.84039 0.93450 0.72279 0.16785 -0.05290 0.21933 1.17439 0.81408 0.75686 0.51686 0.91596 0.92927 0.77015 0.06384 0.03342 0.22532 1.17440 0.81410 0.75548 0.54624 0.91114 0.95166 0.74596 -0.02482 0.13813 0.23563 1.17441 0.81415 0.75690 0.53359 0.94476 0.90585 0.75629 0.11316 -0.00169 0.23586 1.17419 0.81428 0.72804 0.70702 0.95128 0.86276 0.92335 0.23789 0.15347 0.20148 0.47122 0.20779 0.50417 0.19231 0.49463 0.15066 0.51014 0.22768 0.51349 0.24322 0.51341 0.24055 0.50565 0.26313 0.50556 0.26276 0.50688 0.23522 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 Cl O N N N N C C C C C C C C C C C C H H H H H H H H H -0.063006 -0.234338 -0.226918 -0.225383 -0.156118 -0.028252 0.224228 0.009377 0.570109 -0.262584 -0.013640 -0.326963 -0.337788 0.054832 -0.200141 -0.247919 -0.233280 -0.753752 0.320989 0.303519 0.354708 0.262177 0.243296 0.246043 0.231219 0.231682 0.257904 0.00000 3.91414309e+00 -2.45836676e-01 4.40985720e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9488 -0.6249 0.1121 9.9690 -134.6683 -94.7404 -113.4141 -3.0001 0.0414 -0.5845 -20.3940 19.5339 0.8602 -3.0001 0.0414 -0.5845 206.6700 35.1940 -11.6106 -11.0302 73.4728 -2.6117 -34.1496 15.0662 -3.0590 -0.2387 -5511.5230 -1827.9114 -127.4470 147.0906 -30.1687 251.2034 24.6315 -37.7644 32.7785 -1178.2840 -914.4320 -372.7764 9.1055 -12.9509 71.6227 0 -1215.8706666 4.423E-9 9.321E-6 -15.1624764,14.5229586,0.6395178,-2.2305326,0.0307851,-0.4345603 C01 [X(C12H9Cl1N4O1)] 3.9141431 -0.2458367 0.0440986 @ -0.000019118 0.000003694 -0.000000683 0.000022885 0.000014437 0.000002383 -0.000011993 0.000006378 -0.000003673 0.000022586 -0.000010619 -0.000005547 -0.000003136 -0.000002520 0.000000825 -0.000000227 -0.000017338 -0.000008635 0.000024583 0.000006433 -0.000003444 -0.000002950 -0.000018651 -0.000004555 -0.000006058 -0.000012888 0.000013064 -0.000000598 0.000005938 0.000015232 -0.000025475 0.000001535 -0.000007181 0.000004487 0.000021223 -0.000002031 -0.000006781 -0.000001091 -0.000000408 0.000010665 0.000013281 0.000027903 -0.000003672 -0.000013965 -0.000001811 -0.000001752 0.000000049 -0.000002634 -0.000004135 0.000003789 0.000000484 0.000005935 -0.000012944 -0.000000992 -0.000000094 0.000005368 -0.000003724 -0.000002534 0.000001418 0.000001404 0.000007162 -0.000000604 -0.000001613 -0.000001284 0.000002651 -0.000000581 -0.000000700 -0.000000545 -0.000000783 -0.000001555 0.000000422 -0.000002098 -0.000006771 0.000003263 -0.000004842 0.000002186 -0.000001621 -0.000005039 -0.000001655 0.000002908 -0.000001024 251.60759999999988 AuxInfo=1/0/N:18,17,16,15,13,10,14,8,12,9,7,11,1,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:27ClO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s2s6s8;s1s9;s9;s5s6;s12;s13;s15s16;s14;s4;s10;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000219746 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H9ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60759999999988 0 1 AuxInfo=1/0/N:18,17,16,15,13,10,14,8,12,9,7,11,1,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:27ClO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s2s6s8;s1s9;s9;s5s6;s12;s13;s15s16;s14;s4;s10;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31845.inp" -scrdir="/scratch/" chk=000219746-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219746 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 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 (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| 0.000172 0.000038 0.038762 0.009604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.125385e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.0160209296 206 480 206 67 67 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 0 251.60759999999988 AuxInfo=1/0/N:18,17,16,15,13,10,14,8,12,9,7,11,1,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:27ClO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s2s6s8;s1s9;s9;s5s6;s12;s13;s15s16;s14;s4;s10;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.409302 0.000000 3.340223 4.719620 0.000000 3.004033 4.411526 1.410408 0.000000 5.764923 4.209287 2.478017 3.574114 0.000000 7.427296 2.366569 4.168752 4.603563 2.476942 0.000000 4.747497 3.690531 1.421852 2.264228 1.342100 2.763979 0.000000 5.205828 2.413872 2.306084 2.243866 2.471443 2.437509 1.440441 0.000000 2.907758 6.120175 1.429215 2.510203 3.147936 5.301888 2.579643 3.709706 0.000000 4.306275 3.125845 2.281929 1.367650 3.580333 3.804435 2.285218 1.394652 3.649023 0.000000 6.681776 1.267619 3.699677 3.703982 2.941668 1.425650 2.516374 1.477437 5.043064 2.638257 0.000000 1.856287 7.219772 2.547042 3.068170 4.570273 6.650982 3.891524 4.822233 1.424572 4.406964 6.244190 0.000000 4.193078 6.673106 2.433552 3.764798 2.905764 5.351327 2.984917 4.373101 1.427644 4.697560 5.471228 2.429265 0.000000 7.013970 3.571970 3.674268 4.498839 1.414251 1.342430 2.295585 2.723657 4.533113 4.086113 2.406200 5.946635 4.295923 0.000000 2.743707 8.538762 3.821434 4.473109 5.493669 7.763223 5.056377 6.126668 2.476759 5.802867 7.504294 1.407351 2.814936 6.906347 0.000000 4.650318 8.076611 3.739233 4.971098 4.203529 6.677395 4.389565 5.773756 2.468699 6.021128 6.868770 2.800240 1.404806 5.542081 2.431003 0.000000 4.087396 8.925851 4.295821 5.271765 5.354248 7.784348 5.267348 6.536891 2.869690 6.500238 7.783524 2.441147 2.449626 6.744696 1.409562 1.412191 0.000000 8.214609 4.813568 4.923692 5.908954 2.452235 2.447031 3.651440 4.232508 5.514627 5.588026 3.778124 6.934879 4.914851 1.509165 7.697071 5.935471 7.273901 0.000000 2.152316 5.303247 2.105946 1.024845 4.491482 5.627715 3.227292 3.249993 2.724395 2.179112 4.690627 2.766767 4.126392 5.496679 4.140838 5.144607 5.165577 6.877870 0.000000 4.730895 3.174937 3.308252 2.143526 4.617373 4.462931 3.353948 2.254401 4.609977 1.087360 3.120390 5.186104 5.740436 4.970156 6.593357 7.032958 7.412507 6.478933 2.604051 0.000000 5.063235 6.120441 2.587755 3.998030 2.044833 4.519508 2.563465 4.003149 2.159251 4.645486 4.869222 3.413169 1.096548 3.353212 3.911237 2.189808 3.452411 3.837716 4.588656 5.729794 0.000000 2.786723 9.377511 4.704450 5.135019 6.543833 8.756019 6.015609 6.983596 3.455212 6.498536 8.403772 2.161712 3.908336 7.951825 1.093590 3.430826 2.181851 8.780787 4.612980 7.180293 5.004467 0.000000 5.744494 8.622338 4.590893 5.903183 4.529719 6.981458 4.999699 6.430904 3.449294 6.851182 7.376069 3.894570 2.157432 5.740372 3.428339 1.094448 2.180254 5.851782 6.164944 7.897733 2.509213 4.346018 0.000000 4.911743 10.006576 5.389633 6.348060 6.341096 8.796832 6.336224 7.624139 3.963587 7.589967 8.852008 3.430277 3.445755 7.707739 2.171503 2.189381 1.093935 8.119600 6.190249 8.491014 4.366648 2.512598 2.532390 0.000000 8.305019 5.492327 5.117442 6.200449 2.724817 3.184175 3.975679 4.722765 5.531969 6.017221 4.425868 6.919023 4.781492 2.157480 7.565940 5.670806 7.033078 1.105395 7.124552 6.950121 3.708073 8.652037 5.484007 7.816690 0.000000 8.307829 5.483994 5.124139 6.204406 2.732731 3.177167 3.980037 4.721760 5.543982 6.017261 4.419996 6.928829 4.802303 2.157253 7.579438 5.694270 7.052334 1.105525 7.128299 6.948377 3.733644 8.663837 5.512722 7.837393 1.776390 0.000000 9.124317 4.760278 5.794079 6.640762 3.383045 2.518198 4.438890 4.734563 6.512733 6.127601 3.943754 7.937225 5.991642 2.146873 8.755293 7.033515 8.366868 1.098980 7.642575 6.909552 4.923550 9.833211 6.941333 9.218302 1.803812 1.803119 0.000000 C12H9ClN4O 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 0 251.60759999999988 AuxInfo=1/0/N:18,17,16,15,13,10,14,8,12,9,7,11,1,4,5,6,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.1/rA:27ClO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s3s5;s7;s3;s4s8;s2s6s8;s1s9;s9;s5s6;s12;s13;s15s16;s14;s4;s10;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6920450 0.2516643 0.1847690 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= 8515 NPrTT= 43769 LenC2= 7553 LenP2D= 24893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.71D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1215.43726683797 -1213.10111433306 2.336152504914 -1215.08470640245 -1.983592069395 -1215.78709258384 -0.702386181389 -1215.77816764940 0.008924934441 -1215.79239817953 -0.014230530127 -1215.86944240927 -0.077044229743 -1215.87009095454 -0.000648545265 -1215.87049840455 -0.000407450017 -1215.87056975920 -0.000071354647 -1215.87058100958 -0.000011250376 -1215.87064511498 -0.000064105404 -1215.87064503410 0.000000080878 -1215.87064525854 -0.000000224436 -1215.87064538097 -0.000000122436 -1215.87064543676 -0.000000055782 -1215.87064543893 -0.000000002175 -1215.87064543901 -0.000000000082 -1215.87064543906 -0.000000000045 -1215.87064543904 0.000000000021 -1215.87064544 20 1.211121712072e+03 -5.522654499062e+03 1.760646120621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746199. 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= 21321 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= 1.11D-14 1.19D-09 XBig12= 9.34D+02 2.41D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.11D-14 1.19D-09 XBig12= 3.21D+02 4.27D+00. 81 vectors produced by pass 2 Test12= 1.11D-14 1.19D-09 XBig12= 1.54D+00 1.44D-01. 81 vectors produced by pass 3 Test12= 1.11D-14 1.19D-09 XBig12= 1.65D-03 4.15D-03. 73 vectors produced by pass 4 Test12= 1.11D-14 1.19D-09 XBig12= 6.02D-07 9.89D-05. 21 vectors produced by pass 5 Test12= 1.11D-14 1.19D-09 XBig12= 4.47D-11 6.01D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.19D-09 XBig12= 6.68D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 420 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.896 13.564 209.474 -0.002 0.018 67.887 560.251 33.216 459.262 0.132 0.080 104.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1728.300S 2017-11-27T19:31:27.000+01:00 -100.75701 -18.72216 -14.14002 -14.12547 -14.00258 -13.97889 -10.01343 -10.01248 -10.00777 -9.99526 -9.99043 -9.97564 -9.95385 -9.94463 -9.94202 -9.93726 -9.93705 -9.88397 -9.23610 -7.06140 -7.04885 -7.04756 -1.03356 -0.92898 -0.89336 -0.86726 -0.83835 -0.80128 -0.79401 -0.76290 -0.72102 -0.70601 -0.67472 -0.63091 -0.62764 -0.59735 -0.57494 -0.55324 -0.53684 -0.49993 -0.49660 -0.47394 -0.46845 -0.46238 -0.45243 -0.43530 -0.43142 -0.41367 -0.39499 -0.38412 -0.37202 -0.36668 -0.35179 -0.34991 -0.34009 -0.33890 -0.33219 -0.32553 -0.32499 -0.30140 -0.26200 -0.26034 -0.24865 -0.24446 -0.20038 -0.20001 -0.18258 -0.11061 -0.07788 -0.07666 -0.06744 -0.03212 -0.02170 0.01223 0.04674 0.06449 0.07402 0.09390 0.09561 0.10078 0.10946 0.11577 0.12486 0.12747 0.14262 0.15958 0.16387 0.17362 0.18563 0.19095 0.19236 0.19786 0.21237 0.22012 0.22061 0.22684 0.24533 0.24547 0.25899 0.26650 0.27024 0.27815 0.28758 0.28911 0.29581 0.29581 0.30576 0.31613 0.31823 0.32344 0.32742 0.34476 0.34925 0.35150 0.35699 0.36580 0.36881 0.37078 0.38612 0.39226 0.39805 0.40899 0.41381 0.43136 0.44013 0.44677 0.45778 0.47628 0.48961 0.49098 0.50975 0.50999 0.53332 0.54612 0.55612 0.56745 0.58002 0.59435 0.59697 0.60761 0.63074 0.65166 0.65987 0.66656 0.67783 0.70749 0.71579 0.72930 0.75971 0.77004 0.78883 0.81163 0.81270 0.85349 0.86289 0.87320 0.89264 0.90006 0.91451 0.93421 0.94461 0.95009 0.97723 0.99128 1.01248 1.04209 1.05014 1.07117 1.07967 1.09697 1.12374 1.13947 1.15127 1.18607 1.22470 1.25728 1.29545 1.34626 1.38707 1.41197 1.44206 1.49847 1.54138 1.72212 5.82504 5.86375 5.92189 8.83105 22.24034 22.34160 22.45789 22.50565 22.53859 22.55323 22.56034 22.60628 22.63554 22.64135 22.69538 22.73931 31.37042 31.46070 31.54092 31.56381 41.58043 217.74074 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 Cl O N N N N C C C C C C C C C C C C H H H H H H H H H -0.062931 -0.234339 -0.226917 -0.225332 -0.156233 -0.028342 0.224343 0.009374 0.570086 -0.262701 -0.013711 -0.327145 -0.337705 0.055177 -0.200114 -0.247932 -0.233314 -0.753870 0.320976 0.303564 0.354696 0.262174 0.243302 0.246046 0.231230 0.231694 0.257922 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 Cl O N N N N C C C C C C C C C C C C -0.062931 -0.234339 -0.226917 0.095644 -0.156233 -0.028342 0.224343 0.009374 0.570086 0.040863 -0.013711 -0.327145 0.016991 0.055177 0.062060 -0.004630 0.012732 -0.033023 0.00000 3.90339090e+00 3.83001582e-01 -6.41947914e-03 2.74896003e+02 1.35636411e+01 2.09474101e+02 -1.70368000e-03 1.76537296e-02 6.78871003e+01 -8.2171 -5.3341 0.0015 0.0017 0.0022 2.8587 7.7913 51.7695 91.0361 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 7.7606 51.7639 91.0351 95.1624 123.6064 139.4242 180.1345 206.0288 216.7814 264.3245 270.2009 309.7103 322.9094 337.2635 374.6389 447.9405 448.7488 482.4666 483.6915 519.9991 549.1369 582.5803 620.9112 623.3012 636.1336 646.9318 679.1491 701.3682 702.5489 767.5921 787.8899 805.1004 871.5712 883.1100 910.1155 963.2912 965.5608 976.9359 1009.6928 1023.8340 1042.8056 1045.7693 1072.2667 1087.8343 1100.9908 1132.6525 1182.3222 1225.6084 1252.7229 1289.7596 1297.3852 1319.6125 1348.4487 1371.7792 1383.0537 1414.5939 1428.6529 1458.0148 1461.3353 1468.1271 1499.3905 1532.4289 1565.0905 1569.1641 1589.5303 1610.5959 2991.7069 3070.9606 3087.4309 3138.7898 3151.4923 3164.5959 3181.5147 3242.8413 3460.1574 7.2066 7.3230 1.0834 4.2293 5.5238 5.2481 5.6269 13.2040 7.5268 8.0621 6.3507 3.5645 6.4167 7.5342 7.2227 3.6987 6.3017 7.1187 1.8948 3.6407 7.9767 1.8266 3.4107 7.0919 5.5675 7.3717 9.9399 7.9479 4.5557 1.2172 5.1626 7.1752 1.5289 1.3180 7.7161 7.0568 1.3424 2.3744 6.9713 1.2948 2.6334 1.6165 2.2738 3.3888 3.1739 1.5222 1.0901 2.3037 3.2743 1.9923 2.2159 5.0911 6.2895 4.6244 1.3001 2.9953 2.4473 1.0483 1.7366 1.7108 2.6572 5.9565 6.4682 7.1911 12.0095 6.2882 1.0381 1.0965 1.0960 1.0991 1.0876 1.0929 1.1004 1.1004 1.0860 0.0003 0.0116 0.0053 0.0226 0.0497 0.0601 0.1076 0.3302 0.2084 0.3319 0.2732 0.2014 0.3942 0.5049 0.5973 0.4373 0.7477 0.9763 0.2612 0.5800 1.4172 0.3653 0.7747 1.6233 1.3274 1.8177 2.7012 2.3035 1.3248 0.4225 1.8882 2.7402 0.6843 0.6056 3.7657 3.8581 0.7374 1.3352 4.1874 0.7996 1.6872 1.0416 1.5403 2.3627 2.2668 1.1506 0.8978 2.0388 3.0275 1.9526 2.1975 5.2235 6.7381 5.1272 1.4652 3.5315 2.9430 1.3130 2.1850 2.1725 3.5197 8.2414 9.3349 10.4323 17.8777 9.6106 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