Gaussian 09 GINC-KIMIK2033 CBGUSER 000244330 EM64L-G09RevD.01 24-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 255.59959999999984 0 1 AuxInfo=1/0/N:15,16,12,13,18,9,11,14,10,17,1,6,8,3,5,4,7,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s12;s13;s4s5s8;s1s15s16;s3;s12;s13;s15;s16;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27714.inp" -scrdir="/scratch/" chk=000244330.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 000244330 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 14 14 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 14.0030740 14.0030740 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 2 2 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 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 13 15 15 16 16 18 7 9 10 19 10 17 14 17 14 24 25 11 17 26 27 12 13 11 14 15 20 16 21 18 22 18 23 1.7245 1.2097 1.4356 1.3782 1.0501 1.3691 1.3887 1.3751 1.3856 1.3677 1.0107 1.01 1.3912 1.3725 1.0085 1.0087 1.413 1.4051 1.4568 1.4494 1.3932 1.0902 1.3964 1.0937 1.3984 1.0908 1.396 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 14 14 14 24 2 17 17 26 3 3 12 3 3 4 7 7 10 9 9 15 9 9 16 5 5 6 12 12 18 13 13 18 4 4 5 1 1 15 3 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 17 17 24 25 25 11 26 27 27 12 13 13 4 11 11 10 14 14 15 20 20 16 21 21 6 11 11 18 22 22 18 23 23 5 8 8 15 16 16 127.5124 115.9581 116.4391 117.2251 116.6641 121.1578 120.611 118.2226 119.9055 120.3962 120.3376 118.8136 116.1767 123.2985 120.4814 119.9353 118.3357 121.7274 127.0378 116.7771 116.1834 119.771 120.6632 119.5649 119.5773 120.7488 119.6734 115.7624 122.253 121.9844 119.0144 120.4686 120.5168 119.2963 120.2008 120.5026 125.9393 116.8902 117.1652 118.9922 119.1495 121.8582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 19 9 9 19 19 17 17 10 10 17 17 14 14 24 24 25 25 2 2 26 26 27 27 3 3 13 13 3 3 12 12 3 3 4 4 7 7 10 10 9 9 20 20 9 9 21 21 12 12 22 22 13 13 23 23 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 9 9 9 9 10 10 10 10 10 10 17 17 14 14 17 17 14 14 14 14 11 11 17 17 17 17 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 12 13 12 13 4 11 4 11 3 11 5 8 6 11 4 8 5 11 5 11 10 14 4 5 4 5 15 20 15 20 16 21 16 21 7 14 7 14 5 6 5 6 18 22 18 22 18 23 18 23 1 16 1 16 1 15 1 15 153.4146 -28.9779 -22.9794 154.628 1.059 -178.4911 177.4381 -2.112 -179.4677 0.0667 -0.397 -179.5291 -179.3446 0.7715 -0.0201 179.1099 -179.2661 0.618 -0.3522 179.532 -0.0267 -179.5277 -4.7293 176.0605 -176.9192 3.8705 177.933 -2.4189 0.2534 179.9015 -177.942 2.3147 -0.4336 179.8231 0.6455 -179.8509 -178.8961 0.6075 178.5058 -1.3709 -1.0503 179.073 0.0546 179.8984 -179.5975 0.2464 0.3027 -179.8565 -179.9512 -0.1104 179.8705 -0.1857 0.0267 179.9705 179.9494 0.0057 0.1091 -179.8346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 162 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= 7347 LenP2D= 24177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.42D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00459 0.01453 0.01542 0.01630 0.01743 0.01745 0.01799 0.01873 0.01894 0.01970 0.02016 0.02034 0.02046 0.02069 0.02097 0.02106 0.02117 0.02122 0.02128 0.02138 0.02140 0.02157 0.04576 0.09859 0.13239 0.15597 0.15993 0.16000 0.16000 0.16003 0.16011 0.16060 0.16532 0.18988 0.21954 0.22642 0.23294 0.23973 0.24883 0.24995 0.25000 0.25001 0.25158 0.25352 0.26037 0.28591 0.31268 0.34282 0.34725 0.34791 0.34976 0.36414 0.37181 0.39395 0.40828 0.41191 0.41571 0.44544 0.45629 0.45784 0.45949 0.46097 0.46179 0.46221 0.46241 0.47460 0.47841 0.48754 0.49630 0.50375 0.51113 0.51796 0.54271 0.63512 0.93669 RFO step: Lambda=-8.18436205D-07. 1 2 3 0.00131799 0.00000110 0.00000000 0.00000056 0.00000021 0.00000021 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 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 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 3.44716 2.51648 2.67346 2.58966 2.00500 2.57924 2.59727 2.56777 2.60119 2.57174 1.93129 1.92344 2.61567 2.58624 1.92177 1.92237 2.69185 2.68808 2.76619 2.75667 2.65980 2.07135 2.66541 2.06044 2.66374 2.06665 2.66016 2.06736 2.28389 2.07648 1.92282 2.02885 2.02217 2.05965 2.08505 2.13848 2.05185 2.08483 2.07632 2.12203 2.03009 2.17006 2.08304 2.13756 2.02613 2.11949 2.23904 2.01738 2.02677 2.10758 2.09055 2.08505 2.09276 2.07598 2.11444 2.07405 2.13246 2.07668 2.07453 2.10357 2.10509 2.08850 2.09645 2.09824 2.23663 2.02807 2.01848 2.08054 2.08268 2.11996 3.13283 -0.00988 -0.00822 3.13226 -0.00104 3.14107 3.14004 -0.00103 -3.13933 0.00171 -0.00330 -3.14158 3.14081 0.00035 0.00226 3.14055 -3.13937 0.00112 0.00049 3.14098 0.00169 -3.14057 -0.00270 -3.14140 3.14100 0.00230 3.14063 -0.00125 0.00010 3.14140 -3.14020 0.00170 0.00025 -3.14104 -0.00072 3.14154 3.14139 0.00046 3.14061 0.00016 -0.00156 3.14117 -0.00024 3.14157 -3.14155 0.00027 -0.00044 3.14082 3.14085 -0.00108 -3.14108 0.00005 0.00029 3.14143 3.14142 0.00029 0.00016 -3.14097 -0.00003 -0.00001 0.00016 -0.00003 0.00001 0.00001 -0.00002 0.00004 0.00001 0.00004 -0.00003 -0.00010 -0.00015 -0.00003 -0.00009 -0.00007 -0.00002 0.00000 -0.00012 -0.00013 -0.00001 -0.00002 -0.00003 -0.00001 -0.00016 -0.00006 -0.00015 -0.00006 0.00013 -0.00007 -0.00006 0.00000 0.00003 0.00004 -0.00001 -0.00003 0.00017 0.00000 0.00001 0.00000 -0.00007 0.00012 -0.00005 -0.00002 -0.00003 0.00005 0.00011 -0.00011 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00003 -0.00005 0.00003 0.00002 -0.00007 0.00002 0.00005 -0.00006 -0.00006 0.00012 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00007 -0.00012 0.00005 0.00002 -0.00006 0.00012 -0.00004 0.00000 -0.00001 0.00002 -0.00004 -0.00004 0.00007 -0.00010 0.00009 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 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 -0.00034 0.00023 0.00031 -0.00016 0.00018 0.00000 0.00001 -0.00004 0.00012 -0.00004 -0.00009 -0.00004 -0.00066 -0.00012 -0.00006 -0.00005 -0.00004 -0.00014 0.00007 0.00007 0.00004 -0.00003 0.00005 0.00001 -0.00012 -0.00008 -0.00012 -0.00009 0.00014 -0.00016 0.00002 -0.00002 0.00008 0.00038 0.00016 -0.00053 0.00012 0.00013 0.00018 -0.00031 -0.00020 0.00007 0.00013 0.00001 -0.00021 0.00021 0.00004 0.00020 -0.00024 -0.00007 0.00000 0.00006 -0.00001 -0.00002 0.00003 -0.00014 0.00011 0.00002 -0.00015 0.00007 0.00008 -0.00019 0.00012 0.00007 -0.00014 0.00016 -0.00003 -0.00013 -0.00016 0.00029 -0.00114 -0.00133 -0.00087 -0.00106 0.00007 0.00023 -0.00019 -0.00002 -0.00005 -0.00023 0.00085 -0.00233 0.00101 0.00019 -0.00083 0.00234 -0.00034 0.00045 -0.00062 0.00018 -0.00036 0.00012 0.00093 -0.00185 0.00138 -0.00139 -0.00025 -0.00016 -0.00006 0.00003 0.00026 0.00039 0.00006 0.00019 0.00003 -0.00045 0.00019 -0.00028 -0.00011 -0.00093 0.00030 -0.00052 0.00003 -0.00007 -0.00006 -0.00016 -0.00002 -0.00005 -0.00016 -0.00019 0.00001 0.00001 0.00011 0.00011 -0.00001 -0.00001 0.00002 0.00001 0.00025 -0.00010 -0.00006 0.00009 -0.00004 0.00000 -0.00008 0.00008 -0.00007 0.00009 0.00005 -0.00014 0.00024 0.00005 -0.00010 -0.00008 0.00004 0.00013 -0.00030 -0.00031 -0.00006 -0.00003 -0.00009 -0.00001 -0.00017 -0.00005 -0.00015 -0.00006 0.00021 -0.00007 -0.00014 -0.00001 0.00005 -0.00017 -0.00019 0.00037 0.00019 -0.00012 -0.00015 0.00027 0.00001 0.00022 -0.00024 -0.00007 0.00011 -0.00003 0.00025 -0.00043 0.00018 0.00015 -0.00004 -0.00011 0.00009 -0.00006 -0.00003 0.00018 -0.00013 -0.00005 -0.00006 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00006 -0.00012 0.00019 -0.00004 -0.00004 0.00008 0.00314 0.00333 0.00221 0.00240 -0.00013 -0.00011 0.00073 0.00075 -0.00038 -0.00039 0.00056 -0.00015 0.00004 0.00028 -0.00050 0.00020 -0.00044 -0.00067 0.00056 0.00033 -0.00055 -0.00098 0.00059 -0.00002 0.00034 -0.00028 0.00020 0.00032 0.00002 0.00014 -0.00021 -0.00031 -0.00002 -0.00011 -0.00021 0.00021 -0.00019 0.00023 0.00020 0.00044 -0.00017 0.00006 0.00001 0.00005 -0.00011 -0.00007 -0.00001 0.00005 0.00008 0.00014 -0.00003 -0.00004 -0.00006 -0.00008 0.00003 0.00004 -0.00003 -0.00002 -0.00009 0.00013 0.00026 -0.00007 0.00014 0.00000 -0.00007 0.00004 0.00005 0.00005 -0.00004 -0.00018 -0.00042 -0.00008 -0.00016 -0.00012 0.00000 -0.00001 -0.00024 -0.00024 -0.00002 -0.00006 -0.00005 0.00000 -0.00029 -0.00014 -0.00027 -0.00015 0.00035 -0.00024 -0.00012 -0.00003 0.00012 0.00020 -0.00003 -0.00017 0.00031 0.00001 0.00004 -0.00005 -0.00019 0.00029 -0.00010 -0.00006 -0.00011 0.00017 0.00029 -0.00023 -0.00006 0.00008 -0.00004 -0.00005 0.00007 -0.00008 0.00001 0.00004 -0.00001 -0.00003 -0.00022 0.00010 0.00011 -0.00020 0.00013 0.00007 -0.00019 0.00004 0.00016 -0.00017 -0.00020 0.00037 0.00200 0.00200 0.00134 0.00134 -0.00006 0.00012 0.00055 0.00073 -0.00043 -0.00062 0.00140 -0.00248 0.00106 0.00047 -0.00132 0.00254 -0.00079 -0.00022 -0.00006 0.00051 -0.00091 -0.00086 0.00152 -0.00187 0.00172 -0.00167 -0.00005 0.00016 -0.00005 0.00016 0.00005 0.00008 0.00004 0.00008 -0.00018 -0.00023 0.00000 -0.00005 0.00009 -0.00050 0.00013 -0.00045 0.00004 -0.00002 -0.00017 -0.00023 -0.00003 0.00000 -0.00007 -0.00004 -0.00002 -0.00003 0.00004 0.00003 0.00002 0.00003 -0.00002 0.00000 3.44707 2.51661 2.67371 2.58959 2.00514 2.57924 2.59720 2.56781 2.60125 2.57179 1.93125 1.92326 2.61524 2.58616 1.92160 1.92224 2.69184 2.68807 2.76596 2.75643 2.65978 2.07129 2.66537 2.06044 2.66345 2.06651 2.65989 2.06722 2.28424 2.07624 1.92270 2.02882 2.02229 2.05985 2.08502 2.13831 2.05216 2.08484 2.07636 2.12199 2.02990 2.17035 2.08293 2.13750 2.02603 2.11966 2.23932 2.01715 2.02671 2.10766 2.09052 2.08501 2.09284 2.07590 2.11445 2.07409 2.13245 2.07665 2.07431 2.10367 2.10520 2.08830 2.09658 2.09831 2.23644 2.02811 2.01864 2.08037 2.08248 2.12033 3.13482 -0.00789 -0.00687 3.13360 -0.00111 3.14119 3.14058 -0.00030 -3.13976 0.00108 -0.00189 3.13913 -3.14132 0.00082 0.00093 -3.14009 -3.14015 0.00090 0.00043 3.14149 0.00077 -3.14143 -0.00119 3.13991 -3.14047 0.00063 3.14058 -0.00109 0.00005 3.14156 -3.14015 0.00178 0.00029 -3.14096 -0.00090 3.14130 3.14139 0.00041 3.14070 -0.00034 -0.00143 3.14072 -0.00020 3.14155 3.14147 0.00003 -0.00047 3.14082 3.14077 -0.00112 -3.14110 0.00002 0.00034 3.14145 3.14144 0.00032 0.00014 -3.14097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000055 0.004955 0.001318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.172326e-06 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 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 13 15 15 16 16 18 7 9 10 19 10 17 14 17 14 24 25 11 17 26 27 12 13 11 14 15 20 16 21 18 22 18 23 1.8242 1.3317 1.4147 1.3704 1.061 1.3649 1.3744 1.3588 1.3765 1.3609 1.022 1.0178 1.3842 1.3686 1.017 1.0173 1.4245 1.4225 1.4638 1.4588 1.4075 1.0961 1.4105 1.0903 1.4096 1.0936 1.4077 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 9 9 10 10 14 14 14 24 2 17 17 26 3 3 12 3 3 4 7 7 10 9 9 15 9 9 16 5 5 6 12 12 18 13 13 18 4 4 5 1 1 15 3 3 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 17 17 24 25 25 11 26 27 27 12 13 13 4 11 11 10 14 14 15 20 20 16 21 21 6 11 11 18 22 22 18 23 23 5 8 8 15 16 16 130.8572 118.9735 110.1694 116.2444 115.8618 118.0091 119.4648 122.5261 117.5621 119.4517 118.9646 121.5835 116.3157 124.335 119.3492 122.4733 116.0889 121.4378 128.2875 115.5873 116.1252 120.7555 119.7799 119.4647 119.9065 118.945 121.1485 118.8341 122.1811 118.9848 118.8617 120.5256 120.6127 119.6621 120.1176 120.2203 128.1495 116.1999 115.6503 119.2064 119.3286 121.465 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 10 10 19 19 9 9 19 19 17 17 10 10 17 17 14 14 24 24 25 25 2 2 26 26 27 27 3 3 13 13 3 3 12 12 3 3 4 4 7 7 10 10 9 9 20 20 9 9 21 21 12 12 22 22 13 13 23 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 9 9 9 9 10 10 10 10 10 10 17 17 14 14 17 17 14 14 14 14 11 11 17 17 17 17 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 12 13 12 13 4 11 4 11 3 11 5 8 6 11 4 8 5 11 5 11 10 14 4 5 4 5 15 20 15 20 16 21 16 21 7 14 7 14 5 6 5 6 18 22 18 22 18 23 18 23 1 16 1 16 1 15 1 179.4977 -0.5662 -0.4708 179.4653 -0.0598 179.9702 179.9109 -0.0591 -179.8706 0.0978 -0.189 180.001 -180.045 0.0201 0.1294 -180.0597 -179.8726 0.0644 0.0279 179.9649 0.0967 -179.9413 -0.1549 180.0108 -180.034 0.1317 179.9449 -0.0719 0.0054 179.9887 -179.92 0.0973 0.0143 -179.9685 -0.0414 179.9968 179.9883 0.0265 179.9439 0.0091 -0.0893 179.9759 -0.014 179.9986 180.0027 0.0152 -0.0251 179.9559 179.9572 -0.0617 -179.9707 0.003 0.0168 179.9904 179.9903 0.0166 0.0092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.59959999999984 AuxInfo=1/0/N:15,16,12,13,18,9,11,14,10,17,1,6,8,3,5,4,7,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s12;s13;s4s5s8;s1s15s16;s3;s12;s13;s15;s16;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.273408 0.000000 5.930443 2.673542 0.000000 6.785938 4.234918 2.378453 0.000000 9.256747 4.716774 4.207990 2.471205 0.000000 10.650230 4.011441 4.892337 4.186053 2.323059 0.000000 8.848957 1.209714 2.950745 3.776739 3.698530 2.801999 0.000000 8.279766 6.282981 4.731099 2.352944 2.353729 4.676671 5.529865 0.000000 4.497583 3.969653 1.435583 2.936054 5.216425 6.233961 4.378418 5.137059 0.000000 6.906839 2.874081 1.378214 1.369078 2.829874 3.744545 2.549356 3.592810 2.523880 0.000000 8.283354 2.253201 2.434695 2.468685 2.473698 2.464071 1.391181 4.142974 3.811357 1.456815 0.000000 3.987892 4.373277 2.418084 4.262648 6.459768 7.255430 5.067525 6.456497 1.412994 3.698904 4.802727 0.000000 3.992722 5.141318 2.500042 2.902668 5.348556 6.780693 5.359322 4.685697 1.405143 3.099630 4.527448 2.446479 0.000000 9.341189 3.534986 3.726183 2.819662 1.375134 1.367722 2.419321 3.593798 4.989163 2.467102 1.449431 6.096188 5.451890 0.000000 2.695770 5.751476 3.705844 5.233714 7.580857 8.565482 6.451999 7.236900 2.427445 4.910687 6.119648 1.393199 2.817541 7.355993 0.000000 2.695944 6.355594 3.759775 4.202217 6.661588 8.169358 6.684732 5.715401 2.421002 4.477706 5.907472 2.811158 1.396369 6.833509 2.442351 0.000000 8.051876 4.927879 3.626082 1.388688 1.385559 3.579929 4.157707 1.372515 4.322723 2.354230 2.770496 5.634184 4.208281 2.349646 6.607969 5.445376 0.000000 1.724526 6.592294 4.206236 5.188700 7.648090 8.947600 7.130640 6.900685 2.773059 5.203483 6.564664 2.405489 2.409650 7.652975 1.398383 1.396007 6.508977 0.000000 6.412260 1.876283 1.050115 3.303994 4.761480 4.961058 2.532947 5.629581 2.117397 2.071476 2.560495 2.576447 3.374272 3.996224 3.951864 4.512494 4.425000 4.720689 0.000000 4.847005 3.892768 2.626197 4.756900 6.705772 7.172924 4.752394 7.031338 2.180895 3.934090 4.769523 1.090197 3.436388 6.143080 2.151366 3.901345 6.067579 3.394492 2.362949 0.000000 4.854185 5.308054 2.765062 2.315057 4.659970 6.298918 5.295009 3.800202 2.177670 2.877541 4.270048 3.441505 1.093749 4.957414 3.911283 2.158311 3.454692 3.401259 3.748279 4.346637 0.000000 2.845550 6.329004 4.578471 6.248996 8.544343 9.401847 7.143801 8.273388 3.421371 5.837200 6.956516 2.161475 3.908263 8.242622 1.090786 3.427630 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70585 -18.78139 -14.07685 -14.04722 -14.03635 -14.03104 -14.00186 -14.00157 -10.02674 -10.01010 -10.00710 -9.96040 -9.96015 -9.93949 -9.92023 -9.91986 -9.91779 -9.91236 -9.18709 -7.01232 -6.99902 -6.99844 -1.07536 -0.93549 -0.89475 -0.87807 -0.83409 -0.82620 -0.79933 -0.77107 -0.75041 -0.69876 -0.67819 -0.64095 -0.60560 -0.58391 -0.56775 -0.55589 -0.53681 -0.52427 -0.49707 -0.49233 -0.45129 -0.44613 -0.44464 -0.43537 -0.42696 -0.42252 -0.41563 -0.39845 -0.39389 -0.38928 -0.37122 -0.34950 -0.34698 -0.34101 -0.33625 -0.32582 -0.30044 -0.27417 -0.26968 -0.25055 -0.24375 -0.22798 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AuxInfo=1/0/N:15,16,12,13,18,9,11,14,10,17,1,6,8,3,5,4,7,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s12;s13;s4s5s8;s1s15s16;s3;s12;s13;s15;s16;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.175291 0.000000 6.052372 2.609109 0.000000 7.075861 4.266871 2.397772 0.000000 9.542072 4.782910 4.200594 2.474069 0.000000 10.796515 4.048233 4.832435 4.182677 2.341383 0.000000 8.911233 1.331665 2.927646 3.777276 3.671843 2.716646 0.000000 8.693043 6.298549 4.724762 2.328725 2.323505 4.664511 5.482006 0.000000 4.640520 3.813953 1.414732 3.029776 5.269799 6.193970 4.321684 5.242905 0.000000 7.074209 2.907483 1.370388 1.364873 2.831794 3.729156 2.563087 3.561006 2.532977 0.000000 8.414641 2.322706 2.405207 2.467735 2.466935 2.429832 1.384151 4.104737 3.785233 1.463807 0.000000 4.105511 4.090275 2.411917 4.429304 6.560668 7.195952 4.956147 6.666200 1.424465 3.743103 4.770503 0.000000 4.114021 5.094164 2.508988 2.962617 5.428574 6.822664 5.384209 4.774080 1.422471 3.116605 4.557746 2.457396 0.000000 9.544639 3.626283 3.713721 2.821771 1.358806 1.360907 2.405819 3.549083 5.003679 2.480177 1.458768 6.122788 5.515783 0.000000 2.797119 5.483208 3.717459 5.435891 7.731187 8.544800 6.361784 7.521861 2.461854 4.975426 6.114979 1.407505 2.841588 7.419188 0.000000 2.797274 6.266173 3.776788 4.321695 6.795744 8.232552 6.699456 5.908067 2.452255 4.519899 5.948867 2.823954 1.410477 6.925748 2.457650 0.000000 8.376077 4.948733 3.611385 1.374415 1.376491 3.570720 4.114390 1.368579 4.395502 2.326145 2.736171 5.781056 4.281926 2.317932 6.810270 5.591937 0.000000 1.824159 6.413553 4.228531 5.372965 7.813625 8.982926 7.098880 7.180102 2.816364 5.268905 6.593142 2.425563 2.436444 7.746026 1.409589 1.407697 6.712137 0.000000 6.583395 1.673562 1.061001 3.272220 4.638002 4.744315 2.372334 5.551758 2.140421 2.001585 2.401197 2.583819 3.446758 3.852003 3.989792 4.592663 4.324678 4.791862 0.000000 4.965110 3.505137 2.615297 4.928316 6.792043 7.062800 4.580513 7.241929 2.186670 3.977785 4.707432 1.096110 3.451014 6.142412 2.168011 3.920064 6.209820 3.419432 2.319761 0.000000 4.981106 5.335100 2.756440 2.240412 4.688844 6.360029 5.353895 3.749322 2.171060 2.849277 4.303154 3.440216 1.090336 5.008368 3.931800 2.183862 3.430387 3.432894 3.806190 4.344915 0.000000 2.929858 6.002202 4.588623 6.471089 8.705833 9.358947 7.019475 8.596924 3.454858 5.906697 6.939419 2.177328 3.935194 8.300094 1.093624 3.447422 7.842975 2.180132 4.671761 2.502174 5.025422 0.000000 2.923878 7.235516 4.677305 4.763671 7.199486 8.855338 7.559187 5.969326 3.445473 5.223697 6.683949 3.917912 2.175966 7.513310 3.445374 1.094001 5.903202 2.174560 5.569203 5.014016 2.523440 4.346121 0.000000 10.957226 3.570540 4.907830 4.748276 3.257294 1.021997 2.302438 5.556387 6.316769 4.020981 2.575005 7.153222 7.130670 2.050087 8.542946 8.523840 4.366762 9.133099 4.596599 6.865636 6.810455 9.268331 9.242245 0.000000 11.606213 5.065605 5.731030 4.767275 2.535201 1.017843 3.734162 4.767920 7.054154 4.539748 3.357424 8.122663 7.565042 2.061745 9.447970 8.972990 3.898485 9.807405 5.720770 8.040277 6.998839 10.295040 9.519188 1.788607 0.000000 8.037868 6.730952 4.816471 2.499714 3.254999 5.575789 6.073005 1.016954 5.055339 3.856091 4.691793 6.467332 4.329186 4.377223 7.157620 5.302292 2.067814 6.644048 5.756118 7.173186 3.247045 8.249040 5.216044 6.419331 5.749517 0.000000 9.693141 6.963135 5.624000 3.255654 2.481984 4.729161 6.014036 1.017273 6.229373 4.382207 4.680055 7.649272 5.791351 3.832417 8.532579 6.914529 2.063073 8.195473 6.383456 8.183743 4.763499 9.604521 6.936041 5.701500 4.612186 1.775579 0.000000 0.8277765 0.1701665 0.1411509 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= 196 196 197 197 197 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 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= 7324 LenP2D= 24075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.23D-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= 195 196 196 196 196 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1248.87080350196 -1248.96753176837 -0.096728266406 -1249.05983701923 -0.092305250863 -1246.54408282308 2.515754196151 -1248.82097797991 -2.276895156829 -1249.11364778531 -0.292669805400 -1249.14217087461 -0.028523089302 -1249.14802636265 -0.005855488035 -1249.14852938344 -0.000503020799 -1249.14856822470 -0.000038841252 -1249.14857412437 -0.000005899673 -1249.14852740150 0.000046722866 -1249.14852687084 0.000000530664 -1249.14852784076 -0.000000969915 -1249.14852791546 -0.000000074701 -1249.14852794890 -0.000000033443 -1249.14852795135 -0.000000002450 -1249.14852795165 -0.000000000300 -1249.14852795168 -0.000000000032 -1249.14852795166 0.000000000026 -1249.14852795 20 1.244832674245e+03 -5.572012148250e+03 1.759307374174e+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. 1.08482270e+00 -1.28951942e+00 -1.19568066e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.044950767 -0.013445984 -0.000395581 -0.108543112 0.080656202 0.013387508 -0.010332217 0.001022933 0.001370073 0.006494762 -0.006067750 -0.001613169 -0.007082816 -0.002374235 -0.000997626 -0.005231885 0.003508152 0.000908919 0.113409553 -0.067187866 -0.011537493 0.000407804 0.007176705 0.002766020 0.018909146 0.009538608 0.002370808 0.001599962 -0.003696153 -0.000994709 -0.001813817 -0.010966563 -0.001507820 0.004195067 0.002506347 -0.000237088 0.006880421 -0.008789709 -0.007798515 0.004303597 -0.012634809 -0.001378754 -0.004563222 0.005183453 0.003538758 0.000721238 -0.004402325 -0.002744910 0.000142529 0.019032087 0.001728510 0.021351050 0.006799083 0.000884599 0.009296207 -0.010242765 -0.001226598 0.002240297 0.002733489 0.001621366 -0.000435877 0.003100068 0.003034612 -0.001870388 0.000714995 0.000834588 -0.001258490 -0.001499145 -0.001206110 -0.005912025 0.009101141 0.001225035 0.002085172 -0.009254962 -0.001231232 -0.009025474 -0.000014516 -0.000184419 0.008983285 -0.000496481 -0.000616773 0.113409553 0.022519589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.17312469291 -1249.17315294062 -0.000028247706 -1249.17314214029 0.000010800321 -1249.17315345718 -0.000011316883 -1249.17315411363 -0.000000656451 -1249.17315415387 -0.000000040245 -1249.17315415758 -0.000000003710 -1249.17315415779 -0.000000000205 -1249.17315415782 -0.000000000027 -1249.17315415781 0.000000000005 -1249.17315416 10 1.244306693015e+03 -5.552216944995e+03 1.749637188750e+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 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 -100.703577 -18.775374 -14.075898 -14.049620 -14.042449 -14.038474 -14.009910 -14.009555 -10.031689 -10.015351 -10.011647 -9.969302 -9.967403 -9.952013 -9.926786 -9.925191 -9.924862 -9.916304 -9.182588 -7.008309 -6.994656 -6.994293 -0.995113 -0.947113 -0.903285 -0.886391 -0.837677 -0.815451 -0.807413 -0.765990 -0.753768 -0.696877 -0.686544 -0.646051 -0.610584 -0.592140 -0.570808 -0.563302 -0.541585 -0.523391 -0.501720 -0.495625 -0.453378 -0.446736 -0.442341 -0.440054 -0.429096 -0.419917 -0.408374 -0.395814 -0.392084 -0.380329 -0.371376 -0.348506 -0.346177 -0.331950 -0.326590 -0.318821 -0.297073 -0.280278 -0.269265 -0.257181 -0.243811 -0.236001 -0.222655 -0.221249 -0.200685 -0.175148 -0.123334 -0.062199 -0.054295 -0.031068 -0.020710 -0.014904 0.047803 0.057898 0.082327 0.083679 0.095447 0.096934 0.098794 0.107135 0.127825 0.136693 0.141572 0.151270 0.155097 0.168544 0.180491 0.194086 0.202135 0.214607 0.228371 0.229489 0.237194 0.245800 0.261758 0.264427 0.271952 0.280114 0.289712 0.300434 0.308582 0.316568 0.316889 0.325838 0.328546 0.335704 0.344717 0.356142 0.359185 0.360997 0.368589 0.371461 0.386002 0.390425 0.398183 0.398248 0.415836 0.420860 0.425136 0.428314 0.429102 0.446911 0.460423 0.464393 0.468083 0.495555 0.501675 0.518582 0.523794 0.529317 0.547209 0.553254 0.580854 0.592444 0.592867 0.608181 0.616437 0.619270 0.631048 0.645945 0.668991 0.681693 0.685673 0.713225 0.713975 0.720798 0.732792 0.769163 0.770355 0.778750 0.804601 0.834927 0.850333 0.859364 0.879692 0.898088 0.918740 0.935672 0.940896 0.960742 0.964411 0.981217 1.006810 1.025653 1.053780 1.059659 1.089644 1.097253 1.136709 1.165303 1.207199 1.254447 1.278716 1.308502 1.355901 1.361881 1.383121 1.415507 1.465516 1.501533 1.561137 1.672589 5.874200 5.906314 5.909242 8.806489 22.256532 22.347255 22.435011 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0.33845 0.00056 -0.52996 0.09570 -0.10208 -0.29830 0.04746 -0.00003 0.00262 -0.00410 -0.01335 -0.02295 -0.03051 0.04281 0.00077 -0.00450 0.00673 0.00812 0.02645 -0.00269 -0.01328 -0.01767 -0.00987 0.00485 -0.01023 0.00664 -0.02789 -0.00114 -0.00255 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74383 1.22402 0.97457 1.01041 1.08762 0.92819 1.78291 1.80218 1.80247 0.22883 0.22738 0.22788 0.67095 0.91575 0.91377 0.58644 0.95130 0.98060 1.13269 0.85899 0.97877 0.94860 1.04741 1.21270 1.03655 0.26237 0.43699 0.41715 1.15914 0.83103 0.82365 0.77997 0.96149 1.05682 1.09994 0.08450 0.22236 0.42680 1.15961 0.83044 0.87249 0.73829 1.05236 0.96717 0.95328 0.19276 0.05919 0.31718 1.15963 0.83046 0.87639 0.72465 1.05118 0.96121 0.95413 0.18870 0.04973 0.31277 1.15906 0.83130 0.82312 0.74679 0.96822 1.02337 1.16245 0.18744 0.21766 0.48328 1.16016 0.82982 0.92598 0.80258 1.05090 0.93446 0.78318 0.16323 0.12481 0.24364 1.15909 0.83131 0.82709 0.72594 1.01012 0.97412 1.16579 0.18134 0.19965 0.49413 1.17438 0.81412 0.76484 0.31898 0.82197 0.93501 0.81943 -0.07233 -0.17289 0.17414 1.17440 0.81406 0.77573 0.25411 0.88658 0.87949 0.78673 0.02983 -0.01945 0.16375 1.17417 0.81403 0.74860 0.40241 0.89517 0.85514 0.89124 0.07427 0.05112 0.25446 1.17436 0.81409 0.75059 0.56188 0.91139 0.92205 0.78733 0.08633 0.17648 0.24197 1.17436 0.81405 0.75507 0.54054 0.93896 0.91283 0.77078 0.03988 0.13286 0.22924 1.17446 0.81405 0.78335 0.25892 0.89259 0.88562 0.75632 0.06054 0.00774 0.16905 1.17438 0.81410 0.75416 0.51634 0.93052 0.90616 0.78054 0.06145 0.02890 0.21634 1.17438 0.81407 0.75259 0.53447 0.91002 0.92785 0.77878 -0.04180 0.12530 0.22637 1.17446 0.81426 0.78800 0.22658 0.88851 0.86123 0.77236 0.27850 0.00921 0.17325 1.17450 0.81400 0.75009 0.64836 0.75756 0.93511 0.84094 -0.04137 0.00363 0.23547 0.45172 0.20005 0.51300 0.23601 0.50570 0.18459 0.51115 0.23207 0.51165 0.23714 0.47709 0.15943 0.48663 0.18016 0.48767 0.17726 0.48678 0.17248 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 N N C C C C C C C C C C H H H H H H H H H -0.059110 -0.332220 -0.445712 -0.142773 -0.108866 -0.602702 -0.018752 -0.568585 0.422352 0.254778 -0.160596 -0.426461 -0.308567 0.197365 -0.182881 -0.202036 0.013633 -0.118294 0.348234 0.250994 0.309712 0.256776 0.251207 0.363482 0.333215 0.335063 0.340742 0.00000 1.45162483e+00 -1.47279315e+00 -4.06131321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6897 -3.7435 -1.0323 5.3566 -103.5673 -102.7102 -114.4839 -9.5355 -2.4845 3.2965 3.3532 4.2103 -7.5634 -9.5355 -2.4845 3.2965 342.0202 -90.2557 -20.2994 39.6048 33.3855 -2.9443 47.2844 0.9054 -34.2626 -3.8171 -7107.2871 -1357.4116 -220.8476 -88.8737 65.6590 -289.6811 -126.4893 68.8297 -185.8129 -1341.6638 -1316.1850 -289.6857 -3.0891 -37.0989 -40.6150 0 -1249.1731542 6.225E-9 8.82E-5 2.493,3.1302394,-5.6232393,-7.089386,-1.8471697,2.4508583 C01 [X(C10H9Cl1N6O1)] 1.4516248 -1.4727932 -0.4061313 @ 0.000031312 0.000001527 -0.000000601 0.000041596 0.000060020 -0.000019725 0.000133807 -0.000041020 -0.000003614 0.000010519 -0.000019529 0.000123403 -0.000024017 -0.000009439 0.000111620 0.000070817 0.000005953 -0.000010664 -0.000043740 -0.000205197 -0.000003683 -0.000020714 -0.000069936 0.000109592 -0.000084463 -0.000053388 -0.000003318 0.000177802 0.000086801 0.000017702 -0.000046606 0.000054151 -0.000014971 0.000013506 -0.000038953 -0.000001359 -0.000104244 0.000049701 0.000009924 -0.000101610 0.000073737 0.000136705 -0.000178404 -0.000044144 -0.000019784 -0.000146998 -0.000046016 -0.000010844 -0.000015494 0.000010944 -0.000476703 0.000278900 0.000073610 0.000015688 -0.000001585 0.000007634 0.000011017 -0.000010824 -0.000022013 -0.000012351 -0.000002667 0.000000883 0.000010161 0.000039193 -0.000042056 -0.000006502 0.000014687 0.000054983 0.000011829 0.000031633 -0.000016969 -0.000029853 -0.000083438 0.000061619 0.000012016 0.000083104 0.000041986 0.000027147 -0.000062068 0.000025111 0.000017168 255.59959999999984 AuxInfo=1/0/N:15,16,12,13,18,9,11,14,10,17,1,6,8,3,5,4,7,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s12;s13;s4s5s8;s1s15s16;s3;s12;s13;s15;s16;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000244330 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H9ClN6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.59959999999984 0 1 AuxInfo=1/0/N:15,16,12,13,18,9,11,14,10,17,1,6,8,3,5,4,7,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s12;s13;s4s5s8;s1s15s16;s3;s12;s13;s15;s16;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28331.inp" -scrdir="/scratch/" chk=000244330-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 000244330 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 14 14 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 14.0030740 14.0030740 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 2 2 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| 0.000474 0.000097 0.033752 0.009581 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.441617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1309.0999307594 206 480 206 68 68 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 0 255.59959999999984 AuxInfo=1/0/N:15,16,12,13,18,9,11,14,10,17,1,6,8,3,5,4,7,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s12;s13;s4s5s8;s1s15s16;s3;s12;s13;s15;s16;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.175292 0.000000 6.052372 2.609109 0.000000 7.075861 4.266871 2.397772 0.000000 9.542072 4.782910 4.200594 2.474069 0.000000 10.796515 4.048233 4.832434 4.182676 2.341383 0.000000 8.911233 1.331664 2.927646 3.777275 3.671843 2.716646 0.000000 8.693044 6.298549 4.724762 2.328725 2.323505 4.664510 5.482006 0.000000 4.640521 3.813953 1.414732 3.029776 5.269799 6.193970 4.321683 5.242905 0.000000 7.074210 2.907484 1.370389 1.364872 2.831793 3.729155 2.563087 3.561005 2.532977 0.000000 8.414641 2.322705 2.405207 2.467735 2.466935 2.429832 1.384151 4.104737 3.785233 1.463807 0.000000 4.105511 4.090275 2.411917 4.429304 6.560668 7.195951 4.956146 6.666200 1.424465 3.743104 4.770503 0.000000 4.114021 5.094164 2.508988 2.962617 5.428574 6.822664 5.384209 4.774080 1.422471 3.116605 4.557746 2.457395 0.000000 9.544639 3.626283 3.713721 2.821771 1.358805 1.360907 2.405820 3.549083 5.003679 2.480176 1.458769 6.122788 5.515783 0.000000 2.797119 5.483209 3.717459 5.435891 7.731187 8.544800 6.361784 7.521861 2.461854 4.975427 6.114980 1.407505 2.841588 7.419189 0.000000 2.797274 6.266173 3.776788 4.321695 6.795744 8.232551 6.699456 5.908067 2.452256 4.519899 5.948867 2.823955 1.410477 6.925748 2.457650 0.000000 8.376077 4.948733 3.611385 1.374415 1.376491 3.570720 4.114390 1.368579 4.395502 2.326144 2.736171 5.781056 4.281925 2.317932 6.810270 5.591937 0.000000 1.824159 6.413553 4.228531 5.372965 7.813625 8.982925 7.098879 7.180103 2.816364 5.268905 6.593142 2.425563 2.436444 7.746027 1.409588 1.407697 6.712136 0.000000 6.583396 1.673562 1.061001 3.272220 4.638002 4.744314 2.372333 5.551758 2.140422 2.001586 2.401196 2.583819 3.446759 3.852003 3.989793 4.592664 4.324677 4.791862 0.000000 4.965111 3.505137 2.615297 4.928316 6.792043 7.062800 4.580512 7.241929 2.186670 3.977786 4.707432 1.096110 3.451014 6.142413 2.168011 3.920064 6.209820 3.419431 2.319762 0.000000 4.981106 5.335101 2.756441 2.240412 4.688844 6.360028 5.353895 3.749323 2.171061 2.849278 4.303154 3.440216 1.090336 5.008369 3.931800 2.183861 3.430387 3.432894 3.806191 4.344916 0.000000 2.929858 6.002203 4.588624 6.471089 8.705834 9.358947 7.019474 8.596924 3.454858 5.906698 6.939420 2.177328 3.935194 8.300095 1.093624 3.447423 7.842974 2.180132 4.671762 2.502174 5.025423 0.000000 2.923878 7.235516 4.677305 4.763671 7.199486 8.855337 7.559187 5.969326 3.445474 5.223697 6.683949 3.917912 2.175966 7.513310 3.445374 1.094001 5.903202 2.174561 5.569204 5.014016 2.523440 4.346122 0.000000 10.957226 3.570540 4.907831 4.748276 3.257294 1.021998 2.302438 5.556387 6.316769 4.020981 2.575005 7.153222 7.130671 2.050088 8.542947 8.523841 4.366763 9.133099 4.596599 6.865636 6.810456 9.268332 9.242246 0.000000 11.606213 5.065605 5.731030 4.767275 2.535201 1.017843 3.734162 4.767920 7.054154 4.539748 3.357424 8.122663 7.565042 2.061744 9.447970 8.972990 3.898485 9.807405 5.720770 8.040277 6.998839 10.295040 9.519188 1.788607 0.000000 8.037867 6.730952 4.816471 2.499714 3.255000 5.575789 6.073005 1.016955 5.055338 3.856091 4.691793 6.467332 4.329186 4.377223 7.157619 5.302291 2.067814 6.644047 5.756118 7.173185 3.247044 8.249040 5.216043 6.419331 5.749517 0.000000 9.693141 6.963135 5.624000 3.255654 2.481984 4.729160 6.014036 1.017273 6.229373 4.382206 4.680055 7.649272 5.791351 3.832417 8.532579 6.914529 2.063073 8.195473 6.383456 8.183743 4.763499 9.604521 6.936041 5.701500 4.612185 1.775580 0.000000 C10H9ClN6O 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 0 255.59959999999984 AuxInfo=1/0/N:15,16,12,13,18,9,11,14,10,17,1,6,8,3,5,4,7,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.2,16.2,17.2,18.1/rA:27ClO1NN2N2NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s2;;s3;s3s4;s7s10;s9;s9;s5s6s11;s12;s13;s4s5s8;s1s15s16;s3;s12;s13;s15;s16;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8277766 0.1701665 0.1411509 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= 7324 LenP2D= 24075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.23D-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= 195 195 196 196 196 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1248.89852647358 -1248.97996026987 -0.081433796297 -1248.96171588790 0.018244381974 -1248.62750536612 0.334210521779 -1249.14860498190 -0.521099615782 -1249.16320667896 -0.014601697057 -1249.17229761484 -0.009090935877 -1249.17309236326 -0.000794748422 -1249.17313618620 -0.000043822942 -1249.17315426350 -0.000018077299 -1249.17316211711 -0.000007853603 -1249.17315928052 0.000002836589 -1249.17316247364 -0.000003193127 -1249.17316238565 0.000000087995 -1249.17316256515 -0.000000179501 -1249.17316257460 -0.000000009454 -1249.17316257482 -0.000000000222 -1249.17316257490 -0.000000000077 -1249.17316257487 0.000000000033 -1249.17316257 19 1.244306535804e+03 -5.552216361148e+03 1.749636732009e+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=231746192. 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= 1.12D-14 1.19D-09 XBig12= 1.02D+03 2.19D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.12D-14 1.19D-09 XBig12= 4.54D+02 3.27D+00. 81 vectors produced by pass 2 Test12= 1.12D-14 1.19D-09 XBig12= 2.24D+00 1.89D-01. 81 vectors produced by pass 3 Test12= 1.12D-14 1.19D-09 XBig12= 2.31D-03 6.18D-03. 74 vectors produced by pass 4 Test12= 1.12D-14 1.19D-09 XBig12= 7.33D-07 6.74D-05. 21 vectors produced by pass 5 Test12= 1.12D-14 1.19D-09 XBig12= 5.78D-11 7.28D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.19D-09 XBig12= 1.03D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 421 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.396 -0.892 207.413 0.069 -0.146 62.514 597.600 -6.254 574.390 0.214 -0.337 92.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1613.600S 2018-01-24T17:10:06.000+01:00 -100.70359 -18.77537 -14.07590 -14.04961 -14.04245 -14.03848 -14.00991 -14.00956 -10.03170 -10.01535 -10.01164 -9.96931 -9.96741 -9.95201 -9.92680 -9.92520 -9.92487 -9.91632 -9.18260 -7.00832 -6.99467 -6.99431 -0.99511 -0.94712 -0.90328 -0.88639 -0.83768 -0.81545 -0.80742 -0.76599 -0.75377 -0.69688 -0.68655 -0.64605 -0.61059 -0.59214 -0.57081 -0.56331 -0.54159 -0.52339 -0.50172 -0.49562 -0.45338 -0.44674 -0.44234 -0.44006 -0.42910 -0.41992 -0.40838 -0.39582 -0.39209 -0.38033 -0.37138 -0.34851 -0.34618 -0.33195 -0.32659 -0.31882 -0.29708 -0.28028 -0.26927 -0.25719 -0.24382 -0.23600 -0.22266 -0.22125 -0.20069 -0.17515 -0.12333 -0.06220 -0.05430 -0.03107 -0.02072 -0.01491 0.04780 0.05790 0.08233 0.08368 0.09545 0.09693 0.09878 0.10713 0.12783 0.13669 0.14157 0.15126 0.15509 0.16854 0.18049 0.19408 0.20213 0.21463 0.22839 0.22959 0.23717 0.24581 0.26178 0.26430 0.27195 0.28012 0.28972 0.30044 0.30857 0.31656 0.31689 0.32583 0.32855 0.33571 0.34471 0.35617 0.35918 0.36098 0.36859 0.37145 0.38600 0.39039 0.39814 0.39819 0.41585 0.42086 0.42514 0.42834 0.42911 0.44691 0.46044 0.46440 0.46810 0.49552 0.50167 0.51859 0.52380 0.52929 0.54721 0.55326 0.58086 0.59245 0.59286 0.60820 0.61644 0.61928 0.63105 0.64592 0.66898 0.68170 0.68563 0.71323 0.71398 0.72086 0.73281 0.76919 0.77033 0.77871 0.80460 0.83492 0.85031 0.85936 0.87972 0.89808 0.91873 0.93567 0.94089 0.96069 0.96440 0.98121 1.00681 1.02569 1.05377 1.05965 1.08966 1.09729 1.13673 1.16530 1.20720 1.25445 1.27870 1.30849 1.35590 1.36193 1.38311 1.41553 1.46553 1.50154 1.56111 1.67259 5.87418 5.90630 5.90924 8.80648 22.25653 22.34726 22.43500 22.51973 22.55356 22.55969 22.61414 22.67044 22.68288 22.76064 31.42515 31.44540 31.47242 31.50820 31.54097 31.55846 41.50466 217.70816 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 N N C C C C C C C C C C H H H H H H H H H -0.059177 -0.332214 -0.445539 -0.142756 -0.108946 -0.602693 -0.018731 -0.568651 0.422173 0.254668 -0.160808 -0.426474 -0.308470 0.197541 -0.182931 -0.202049 0.013783 -0.118147 0.348206 0.250997 0.309719 0.256784 0.251218 0.363470 0.333216 0.335065 0.340745 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 N N C C C C C C C C C C -0.059177 -0.332214 -0.097333 -0.142756 -0.108946 0.093994 -0.018731 0.107159 0.422173 0.254668 -0.160808 -0.175477 0.001249 0.197541 0.073853 0.049169 0.013783 -0.118147 0.00000 -1.40680553e+00 1.56929542e+00 5.12229204e-03 3.28395823e+02 -8.91862251e-01 2.07412876e+02 6.94224510e-02 -1.45838432e-01 6.25135468e+01 -4.1713 -0.0015 -0.0012 -0.0010 4.4580 5.0098 38.7033 46.4800 74.7848 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 38.6142 46.3244 74.7842 76.8210 135.5806 190.6411 199.9223 210.8577 218.7284 246.0400 280.4123 313.0158 317.1062 327.9679 406.3747 408.4635 416.8756 423.6051 514.7745 519.4650 519.8190 550.3316 554.8917 566.1449 608.2970 623.3201 655.4632 665.2552 679.9227 709.2145 716.1351 719.7369 786.6267 797.4425 816.5884 821.6424 844.2248 942.0736 949.9050 983.8277 995.3538 1017.0614 1025.2220 1071.8332 1108.1010 1132.2864 1140.6203 1174.0971 1183.7411 1251.7903 1286.6557 1295.2372 1324.4899 1371.6961 1394.1380 1407.0696 1449.1935 1478.6443 1495.0608 1506.0603 1554.0920 1574.1648 1596.0596 1601.5938 1624.5816 1637.7039 2881.3777 3137.8265 3162.6340 3172.6988 3195.4907 3498.0262 3550.0955 3670.4021 3709.3000 7.0107 4.0817 8.2101 8.1590 7.9537 11.5608 6.3356 8.2372 7.4142 9.5669 4.7476 3.3447 6.7112 5.0995 10.2784 4.3939 3.7241 5.6963 2.1918 5.0037 1.4135 6.1006 1.1888 1.1364 7.7637 7.0616 6.5680 1.6666 2.2862 3.7298 5.8576 8.5026 8.7882 10.3105 5.1821 1.3599 1.4332 2.3919 1.3444 1.3184 4.3248 1.1275 3.4646 2.6258 1.4785 2.1115 2.7979 7.5337 1.1316 4.8448 2.9218 1.6568 4.6296 6.7353 5.5238 3.5934 4.3076 2.7383 2.9254 2.2675 3.8412 5.3339 1.7054 6.0056 2.2344 1.7619 1.0874 1.0902 1.0913 1.0959 1.0952 1.0460 1.0445 1.1037 1.1059 0.0062 0.0052 0.0271 0.0284 0.0861 0.2476 0.1492 0.2158 0.2090 0.3412 0.2199 0.1931 0.3976 0.3232 1.0001 0.4319 0.3813 0.6022 0.3422 0.7955 0.2250 1.0886 0.2157 0.2146 1.6926 1.6165 1.6626 0.4346 0.6227 1.1053 1.7699 2.5951 3.2040 3.8630 2.0359 0.5409 0.6018 1.2507 0.7147 0.7518 2.5245 0.6872 2.1455 1.7773 1.0696 1.5950 2.1447 6.1188 0.9342 4.4729 2.8499 1.6377 4.7851 7.4666 6.3256 4.1917 5.3302 3.5274 3.8526 3.0303 5.4660 7.7875 2.5596 9.0763 3.4745 2.7842 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