Gaussian 09 GINC-KIMIK2024 CBGUSER 000240737 EM64L-G09RevD.01 22-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 225.59019999999987 0 1 AuxInfo=1/0/N:15,14,12,11,13,8,16,7,6,10,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,10.3,11.3,13.1,14.2,16.1/rA:24ClO1NN2N1C3C3CC3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;;;s6;s3;s2s3s6;s4s7;s6;s7;s1s8;s11;s12s14;s5s10;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26688.inp" -scrdir="/scratch/" chk=000240737.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 000240737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 6 6 6 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 13 9 4 8 9 10 16 7 9 11 10 12 13 17 18 16 14 19 15 20 21 22 15 23 24 1.7855 1.2116 1.34 1.4972 1.4534 1.3278 1.1555 1.4114 1.4727 1.4109 1.4657 1.4086 1.5292 1.1196 1.1166 1.4341 1.3881 1.0948 1.3899 1.0916 1.1081 1.1079 1.4083 1.0906 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 3 7 7 9 6 6 10 3 3 3 13 13 17 2 2 3 4 4 7 6 6 14 7 7 15 1 1 1 8 8 21 11 11 15 12 12 14 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 9 9 10 9 11 11 10 12 12 13 17 18 17 18 18 3 6 6 7 16 16 14 19 19 15 20 20 8 21 22 21 22 22 15 23 23 14 24 24 115.0698 125.0154 119.9012 119.4852 120.8344 119.9999 119.1657 116.8162 119.6852 123.4986 110.1097 107.8384 109.7746 110.6887 110.8639 107.4819 117.958 127.7116 114.3302 123.5131 116.3767 120.1102 119.793 119.0085 121.1984 119.7039 120.0109 120.2852 107.5627 108.0917 108.1545 112.1277 112.1992 108.5494 120.146 120.2331 119.6209 120.672 119.9131 119.4149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 5 5 16 16 10 10 20 20 -1 -2 179.2255 estimate D2E/DX2|estimate D2E/DX2 180.025 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 8 9 4 4 4 9 9 9 4 4 8 8 3 3 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 6 6 10 10 3 3 3 17 17 17 18 18 18 6 6 19 19 7 7 20 20 11 11 23 23 3 3 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 4 4 8 8 8 8 8 8 9 9 9 9 10 10 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 10 13 17 18 13 17 18 2 6 2 6 7 16 10 12 10 12 2 3 2 3 14 19 14 19 4 16 4 16 15 20 15 20 1 21 22 1 21 22 1 21 22 15 23 15 23 14 24 14 24 12 24 12 24 -179.4591 -0.8117 88.7383 -150.3943 -33.5835 -89.9839 30.8835 147.6944 -179.2383 0.9074 -0.6516 179.4941 0.268 -179.6892 0.0492 -179.9503 -179.9909 0.0096 179.669 -0.4937 -0.2912 179.5461 0.0034 179.9654 179.9639 -0.0741 0.0957 -179.9485 -179.9048 0.051 -0.0167 -179.9848 179.9838 0.0157 -179.4426 61.8514 -60.6176 61.4153 -57.2908 -179.7597 -57.7664 -176.4724 61.0586 -0.0092 179.9634 -179.9704 0.0022 0.0109 -179.9773 179.979 -0.0093 0.0021 179.9904 -179.9707 0.0176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6080 LenP2D= 20502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.15D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00380 0.00976 0.01175 0.01575 0.01667 0.01744 0.02034 0.02039 0.02094 0.02100 0.02107 0.02125 0.02165 0.02592 0.04223 0.04435 0.04890 0.05368 0.05896 0.07274 0.08721 0.09374 0.12175 0.15623 0.15951 0.15953 0.16001 0.16005 0.16036 0.18772 0.21772 0.22005 0.22598 0.22720 0.24175 0.24687 0.25010 0.25154 0.25532 0.25569 0.27571 0.29745 0.31621 0.32009 0.32718 0.32819 0.33095 0.34269 0.34554 0.34618 0.34731 0.35144 0.36337 0.36809 0.39790 0.40497 0.41224 0.43698 0.44749 0.46303 0.49138 0.53630 0.57866 0.88240 1.24579 RFO step: Lambda=-1.38367834D-07. 1 2 3 0.00216750 0.00000292 0.00000000 0.00000217 0.00000016 0.00000016 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 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 3.55625 2.39145 2.59756 2.80512 2.71127 2.53925 2.25860 2.70463 2.78838 2.67896 2.75830 2.68985 2.90412 2.08070 2.07887 2.72178 2.65521 2.06806 2.65467 2.06962 2.07689 2.07813 2.68930 2.06876 2.06925 2.00213 2.20661 2.07407 2.05143 2.10128 2.09700 2.08489 2.04796 2.08549 2.14974 1.92571 1.88715 1.87493 1.91730 1.93174 1.92613 2.09414 2.19284 1.99620 2.16217 2.01896 2.10203 2.09143 2.06475 2.12700 2.09055 2.08842 2.10421 1.89167 1.85191 1.85229 1.95667 1.95633 1.94786 2.09762 2.09519 2.09037 2.10428 2.08957 2.08934 3.10178 3.14232 -3.13890 -0.02728 1.61468 -2.57132 -0.49254 -1.49938 0.59780 2.67658 -3.09807 0.04372 0.01244 -3.12896 -0.00361 -3.13815 0.00572 -3.13618 -3.14152 -0.00023 3.11099 -0.03081 -0.02499 3.11640 0.00214 -3.13962 3.13814 -0.00362 0.01321 -3.13576 -3.12807 0.00615 -0.00125 3.14089 3.14002 -0.00102 -3.11087 1.13412 -1.07240 1.09337 -0.94483 3.13184 -1.03798 -3.07618 1.00049 -0.00257 3.13930 3.13920 -0.00212 0.00083 -3.14076 -3.14131 0.00028 0.00109 -3.14050 -3.14078 0.00081 -0.00004 0.00006 -0.00010 0.00000 0.00001 0.00007 -0.00010 0.00000 -0.00011 -0.00001 -0.00004 -0.00001 0.00006 0.00003 0.00001 -0.00002 -0.00005 0.00000 -0.00006 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 -0.00004 -0.00003 0.00004 -0.00001 0.00003 -0.00004 0.00004 0.00000 0.00016 0.00004 0.00004 0.00004 -0.00009 -0.00005 -0.00004 0.00002 0.00007 -0.00001 0.00007 0.00001 0.00000 0.00001 0.00005 0.00002 0.00001 0.00006 0.00002 -0.00010 0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00008 0.00009 -0.00007 -0.00005 0.00004 -0.00008 0.00005 0.00002 -0.00007 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00006 0.00002 0.00004 -0.00002 -0.00001 -0.00009 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00018 -0.00012 0.00026 -0.00017 0.00016 0.00020 0.00011 0.00055 0.00059 0.00051 -0.00019 -0.00004 -0.00063 -0.00049 0.00037 -0.00065 0.00013 0.00016 0.00009 0.00012 0.00020 0.00005 0.00025 0.00010 -0.00007 0.00000 -0.00011 -0.00005 -0.00036 0.00071 -0.00039 0.00068 -0.00009 -0.00004 -0.00006 -0.00001 -0.00005 -0.00010 0.00004 -0.00017 -0.00023 -0.00008 -0.00006 -0.00012 0.00003 -0.00001 0.00005 -0.00007 -0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00003 0.00002 -0.00003 -0.00003 -0.00009 0.00009 -0.00014 -0.00003 -0.00002 0.00013 -0.00001 0.00001 -0.00036 -0.00006 -0.00009 -0.00005 0.00027 0.00011 0.00003 -0.00005 -0.00013 0.00000 -0.00014 -0.00002 -0.00004 -0.00001 -0.00008 -0.00004 -0.00002 0.00013 -0.00002 -0.00009 -0.00009 -0.00012 0.00006 0.00006 0.00007 -0.00009 0.00002 -0.00006 0.00013 -0.00017 -0.00008 -0.00002 0.00019 -0.00030 0.00011 0.00019 -0.00001 -0.00003 0.00005 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00014 -0.00001 -0.00008 -0.00010 0.00008 0.00023 0.00000 -0.00002 0.00002 0.00005 -0.00008 0.00003 -0.00034 0.00007 -0.00056 0.00033 0.00379 0.00374 0.00395 0.00298 0.00293 0.00314 -0.00061 -0.00069 0.00031 0.00024 0.00034 -0.00068 0.00015 0.00015 0.00010 0.00009 0.00032 0.00040 0.00038 0.00046 -0.00008 -0.00003 -0.00014 -0.00009 -0.00057 0.00050 -0.00057 0.00050 -0.00007 0.00003 -0.00007 0.00003 0.00007 0.00022 -0.00007 -0.00001 0.00015 -0.00015 -0.00019 -0.00003 -0.00033 0.00005 0.00006 -0.00001 0.00001 0.00003 0.00004 -0.00007 -0.00006 -0.00002 -0.00003 -0.00004 -0.00005 -0.00013 0.00005 -0.00010 -0.00005 0.00002 0.00009 0.00003 0.00002 -0.00021 -0.00001 -0.00005 -0.00001 0.00018 0.00007 -0.00001 -0.00003 -0.00006 0.00000 -0.00006 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 -0.00001 0.00019 0.00001 -0.00019 -0.00007 -0.00008 0.00003 0.00004 0.00004 -0.00006 0.00002 0.00002 0.00022 -0.00024 -0.00013 0.00002 0.00011 -0.00025 0.00013 0.00011 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00008 0.00002 -0.00004 -0.00012 0.00007 0.00014 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00015 -0.00006 -0.00029 0.00017 0.00396 0.00394 0.00407 0.00353 0.00352 0.00364 -0.00080 -0.00073 -0.00032 -0.00025 0.00072 -0.00133 0.00028 0.00031 0.00018 0.00021 0.00053 0.00046 0.00063 0.00056 -0.00015 -0.00004 -0.00025 -0.00014 -0.00093 0.00121 -0.00096 0.00118 -0.00016 -0.00002 -0.00013 0.00001 0.00002 0.00012 -0.00003 -0.00018 -0.00008 -0.00023 -0.00025 -0.00015 -0.00030 0.00004 0.00011 -0.00008 -0.00001 0.00005 0.00007 -0.00009 -0.00007 0.00001 -0.00001 -0.00006 -0.00008 3.55612 2.39150 2.59746 2.80507 2.71128 2.53934 2.25864 2.70464 2.78817 2.67895 2.75825 2.68983 2.90430 2.08077 2.07886 2.72175 2.65515 2.06806 2.65461 2.06961 2.07685 2.07812 2.68927 2.06874 2.06924 2.00232 2.20661 2.07389 2.05136 2.10120 2.09703 2.08493 2.04800 2.08543 2.14976 1.92573 1.88737 1.87469 1.91717 1.93176 1.92624 2.09390 2.19297 1.99631 2.16218 2.01896 2.10203 2.09142 2.06475 2.12701 2.09057 2.08840 2.10421 1.89159 1.85193 1.85225 1.95655 1.95640 1.94800 2.09761 2.09519 2.09038 2.10431 2.08953 2.08935 3.10162 3.14226 -3.13919 -0.02712 1.61864 -2.56738 -0.48847 -1.49584 0.60132 2.68023 -3.09886 0.04299 0.01212 -3.12921 -0.00290 -3.13948 0.00600 -3.13587 -3.14134 -0.00002 3.11152 -0.03035 -0.02436 3.11695 0.00199 -3.13966 3.13789 -0.00376 0.01228 -3.13455 -3.12903 0.00733 -0.00141 3.14088 3.13989 -0.00101 -3.11085 1.13424 -1.07244 1.09320 -0.94491 3.13160 -1.03822 -3.07633 1.00018 -0.00253 3.13941 3.13912 -0.00213 0.00089 -3.14069 -3.14141 0.00020 0.00110 -3.14051 -3.14084 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000025 0.009035 0.002167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.710197e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 5 6 6 6 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 13 9 4 8 9 10 16 7 9 11 10 12 13 17 18 16 14 19 15 20 21 22 15 23 24 1.8819 1.2655 1.3746 1.4844 1.4347 1.3437 1.1952 1.4312 1.4755 1.4176 1.4596 1.4234 1.5368 1.1011 1.1001 1.4403 1.4051 1.0944 1.4048 1.0952 1.099 1.0997 1.4231 1.0947 1.095 -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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 8 3 7 7 9 6 6 10 3 3 3 13 13 17 2 2 3 4 4 7 6 6 14 7 7 15 1 1 1 8 8 21 11 11 15 12 12 14 3 3 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 9 9 10 9 11 11 10 12 12 13 17 18 17 18 18 3 6 6 7 16 16 14 19 19 15 20 20 8 21 22 21 22 22 15 23 23 14 24 24 114.7135 126.4294 118.8356 117.5383 120.3945 120.1492 119.4556 117.3393 119.4896 123.171 110.3349 108.1257 107.4254 109.8531 110.6808 110.3589 119.9855 125.6406 114.374 123.8832 115.6779 120.4376 119.8301 118.3016 121.8684 119.7798 119.6578 120.5624 108.3846 106.1068 106.1283 112.1089 112.0896 111.6039 120.1848 120.0458 119.7694 120.5664 119.7235 119.7102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 5 16 10 20 -1 177.7188 -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 8 9 4 4 4 9 9 9 4 4 8 8 3 3 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 6 6 10 10 3 3 3 17 17 17 18 18 18 6 6 19 19 7 7 20 20 11 11 23 3 3 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 4 4 8 8 8 8 8 8 9 9 9 9 10 10 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 10 13 17 18 13 17 18 2 6 2 6 7 16 10 12 10 12 2 3 2 3 14 19 14 19 4 16 4 16 15 20 15 20 1 21 22 1 21 22 1 21 22 15 23 15 23 14 24 14 24 12 24 12 -179.8455 -1.563 92.5146 -147.3258 -28.2205 -85.9079 34.2517 153.3569 -177.5061 2.505 0.7128 -179.2761 -0.2071 -179.8028 0.3276 -179.6897 -179.9961 -0.0134 178.2468 -1.765 -1.4317 178.5564 0.1229 -179.887 179.8022 -0.2076 0.7569 -179.6658 -179.2251 0.3522 -0.0714 179.96 179.9102 -0.0585 -178.2397 64.9801 -61.4443 62.6456 -54.1346 179.441 -59.4718 -176.252 57.3236 -0.1473 179.8685 179.8628 -0.1213 0.0477 -179.9523 -179.984 0.016 0.0625 -179.9375 -179.9533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.59019999999987 AuxInfo=1/0/N:15,14,12,11,13,8,16,7,6,10,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,10.3,11.3,13.1,14.2,16.1/rA:24ClO1NN2N1C3C3CC3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;;;s6;s3;s2s3s6;s4s7;s6;s7;s1s8;s11;s12s14;s5s10;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.720081 0.000000 4.041189 2.287301 0.000000 4.726169 3.533355 1.339977 0.000000 7.740611 6.616460 4.694606 3.400106 0.000000 6.249367 2.412383 2.458630 2.839642 4.876533 0.000000 6.732107 3.652063 2.797146 2.461797 3.552804 1.411355 0.000000 2.678463 2.777234 1.497219 2.395283 5.734869 3.852913 4.292718 0.000000 4.899044 1.211623 1.453441 2.478519 5.416377 1.472650 2.508238 2.554167 0.000000 5.990859 4.031586 2.304338 1.327780 2.589508 2.450873 1.465734 3.635358 2.827748 0.000000 7.303339 2.914212 3.761246 4.250500 5.988814 1.410859 2.444108 5.035327 2.486826 3.757396 0.000000 8.114183 4.844826 4.205584 3.750262 3.688309 2.438298 1.408633 5.700500 3.793764 2.532132 2.814385 0.000000 1.785479 3.426824 2.480827 3.189123 6.292557 4.585403 5.018301 1.529202 3.346263 4.359263 5.692538 6.379175 0.000000 8.572916 4.299063 4.879611 5.086175 6.057204 2.421460 2.806290 6.257724 3.761031 4.270183 1.388094 2.431439 6.901455 0.000000 8.927392 5.093898 5.054409 4.881762 5.051752 2.796353 2.419969 6.533825 4.268917 3.788023 2.423521 1.389870 7.192617 1.408269 0.000000 6.888952 5.462072 3.591126 2.347676 1.155464 3.770120 2.512775 4.733733 4.261007 1.434102 4.954431 2.963355 5.357015 5.182732 4.352310 0.000000 2.890930 2.419405 2.126535 3.264461 6.634539 4.073981 4.790635 1.119594 2.645066 4.386817 5.052530 6.180093 2.191273 6.364970 6.841731 5.591171 0.000000 2.858513 3.768039 2.149352 2.533665 5.562176 4.568939 4.761197 1.116614 3.418663 3.838200 5.834527 6.133437 2.191245 6.977959 7.101892 4.689564 1.803170 0.000000 7.245538 2.617243 4.112835 4.875290 6.979012 2.164964 3.429278 5.164598 2.679644 4.615445 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70210 -18.77391 -14.11048 -14.08204 -14.03017 -10.03768 -10.00084 -9.96693 -9.96662 -9.96588 -9.96187 -9.95758 -9.94437 -9.94339 -9.94205 -9.94140 -9.18248 -7.00814 -6.99434 -6.99396 -1.02607 -0.98632 -0.87338 -0.84005 -0.82047 -0.80086 -0.74522 -0.73208 -0.69551 -0.65732 -0.62511 -0.59623 -0.58004 -0.55604 -0.53078 -0.49256 -0.46919 -0.45719 -0.44655 -0.44241 -0.43165 -0.41955 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22406 0.97376 1.01202 1.08369 0.92103 1.78303 1.80334 1.80214 0.22871 0.22735 0.22742 0.67522 0.93024 0.91509 0.53362 0.95994 0.95062 1.13243 0.85923 0.97066 0.84143 1.25273 1.12847 1.03379 0.37139 0.25497 0.36105 1.15933 0.83087 0.83614 0.74280 0.97961 0.92565 1.12399 0.17392 0.05333 0.41332 1.15985 0.83007 0.89951 0.78288 1.05150 0.98338 0.85028 0.07832 0.06772 0.24924 1.16037 0.82962 0.94823 0.75214 0.84094 1.06203 0.83350 0.19659 0.15226 0.21280 1.17427 0.81377 0.75029 0.46189 0.90119 0.93504 0.80440 -0.00937 -0.20758 0.23102 1.17432 0.81372 0.75537 0.45789 0.93002 0.91092 0.78201 -0.11800 -0.14143 0.20448 1.17436 0.81419 0.73833 0.62417 0.72221 0.99511 0.90359 0.05100 0.17324 0.09790 1.17444 0.81383 0.79047 0.20206 0.91967 0.83962 0.76977 0.09427 0.06651 0.16073 1.17418 0.81402 0.75370 0.37988 0.87620 0.89513 0.86891 0.05989 0.02520 0.21666 1.17437 0.81398 0.75505 0.56161 0.92826 0.95404 0.73989 0.04765 0.16859 0.20715 1.17434 0.81397 0.75355 0.55487 0.91262 0.96034 0.75956 0.04306 0.15064 0.21959 1.17434 0.81417 0.73271 0.75906 0.73432 0.98859 0.91630 0.04500 0.31541 0.13592 1.17439 0.81411 0.75761 0.52584 0.93368 0.93800 0.74815 0.03349 0.07092 0.22574 1.17441 0.81408 0.75957 0.52366 0.95161 0.92192 0.73917 0.15326 -0.04599 0.22732 1.17451 0.81357 0.78236 0.27408 0.82198 0.94599 0.80821 0.22003 0.15543 0.19324 0.49861 0.23756 0.50188 0.23398 0.50968 0.21244 0.51306 0.22236 0.50653 0.20502 0.50632 0.21099 0.51608 0.23643 0.51545 0.23949 3.3505 -2.8430 -0.4602 4.4182 -96.2296 -117.7187 -97.6894 -11.0713 -2.0178 1.1585 7.6496 -13.8395 6.1899 -11.0713 -2.0178 1.1585 244.4568 -70.4530 13.5304 43.2463 -8.2339 5.1630 27.0149 5.8520 0.4008 0.7485 -4730.0046 -1938.7175 -194.7098 -117.4528 -143.7759 -224.3221 14.9404 -40.2456 -2.6075 -1023.3033 -803.5939 -299.9184 5.2496 -12.1827 -4.9705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.59019999999987 AuxInfo=1/0/N:15,14,12,11,13,8,16,7,6,10,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,10.3,11.3,13.1,14.2,16.1/rA:24ClO1NN2N1C3C3CC3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;;;s6;s3;s2s3s6;s4s7;s6;s7;s1s8;s11;s12s14;s5s10;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755927 0.000000 4.134952 2.339836 0.000000 4.845829 3.627849 1.374570 0.000000 7.949186 6.741204 4.772048 3.454260 0.000000 6.316056 2.440263 2.446033 2.870335 4.935075 0.000000 6.829453 3.707606 2.792994 2.474464 3.584715 1.431227 0.000000 2.779841 2.790661 1.484404 2.408115 5.816722 3.822032 4.276095 0.000000 4.943891 1.265499 1.434740 2.508022 5.482663 1.475548 2.522426 2.513219 0.000000 6.119763 4.109131 2.324420 1.343715 2.634989 2.469367 1.459630 3.646488 2.848240 0.000000 7.359533 2.917492 3.755127 4.287955 6.043081 1.417647 2.469058 5.007309 2.498849 3.778771 0.000000 8.229847 4.902093 4.216309 3.774566 3.700646 2.465806 1.423405 5.699038 3.820269 2.535770 2.843969 0.000000 1.881887 3.354706 2.480054 3.243137 6.438388 4.547451 5.022258 1.536793 3.277818 4.410032 5.642789 6.401725 0.000000 8.655775 4.320548 4.887888 5.130048 6.099475 2.442464 2.835475 6.246941 3.787686 4.293612 1.405078 2.456015 6.880740 0.000000 9.036752 5.138907 5.069665 4.921017 5.075238 2.825789 2.446585 6.534065 4.301309 3.805731 2.451583 1.404791 7.202664 1.423117 0.000000 7.039159 5.546207 3.621069 2.357389 1.195201 3.797242 2.516955 4.760965 4.287520 1.440306 4.983904 2.968527 5.440296 5.211789 4.372467 0.000000 2.972107 2.451798 2.105403 3.259098 6.683043 4.040209 4.762632 1.101057 2.616373 4.377134 5.025627 6.163628 2.173330 6.350345 6.831081 5.589757 0.000000 2.953940 3.795102 2.095635 2.460944 5.576316 4.510903 4.695269 1.100090 3.364320 3.784054 5.788834 6.082817 2.183127 6.941616 7.063530 4.647367 1.807019 0.000000 7.267325 2.587144 4.095562 4.905432 7.031873 2.162979 3.449053 5.121590 2.681418 4.631823 1.094372 3.938038 5.683161 2.189883 3.456167 5.929133 4.936840 6.011135 0.000000 8.788680 5.857576 4.847025 4.117509 3.034763 3.457940 2.183643 6.294982 4.702661 2.777113 3.939165 1.095197 6.985278 3.451560 2.176580 2.635280 6.869560 6.529828 5.033198 0.000000 2.428372 2.905776 2.803188 3.779836 6.975255 4.368940 5.074535 2.200227 3.111518 4.758317 5.254867 6.399185 1.099043 6.526209 7.016188 5.917188 2.505265 3.107760 5.147302 7.097792 0.000000 2.429116 4.093449 2.775210 3.088252 5.887584 4.779728 4.977306 2.200486 3.742480 4.184321 5.963194 6.285348 1.099697 7.073208 7.208544 5.000363 3.102174 2.536805 6.164956 6.731693 1.818577 0.000000 9.501311 4.995251 5.870296 6.200337 7.131588 3.436320 3.930172 7.170490 4.667817 5.388320 2.170951 3.442819 7.764305 1.094741 2.184214 6.283364 7.179113 7.915571 2.531068 4.350253 7.314413 8.010323 0.000000 10.107955 6.213520 6.136701 5.894629 5.539237 3.920760 3.439102 7.608936 5.396258 4.698040 3.439612 2.167447 8.263565 2.183787 1.094999 5.030076 7.919796 8.104197 4.360530 2.504602 8.075074 8.220726 2.509363 0.000000 0.7972349 0.2718294 0.2079120 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6064 LenP2D= 20408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.46D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1122.27106643411 -1121.93255120778 0.338515226332 -1122.32878570485 -0.396234497075 -1122.51963261184 -0.190846906986 -1122.52437292506 -0.004740313218 -1122.53247976425 -0.008106839192 -1122.53368942684 -0.001209662586 -1122.53384483930 -0.000155412466 -1122.53387542568 -0.000030586379 -1122.53387904284 -0.000003617159 -1122.53398512840 -0.000106085564 -1122.53398497773 0.000000150677 -1122.53398528241 -0.000000304684 -1122.53398549034 -0.000000207932 -1122.53398554687 -0.000000056530 -1122.53398555110 -0.000000004224 -1122.53398555136 -0.000000000263 -1122.53398555137 -0.000000000015 -1122.53398555141 -0.000000000038 -1122.53398555 19 1.118746088725e+03 -4.807540177989e+03 1.480385907962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31818627e+00 -1.11852130e+00 -1.81056790e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.036681632 -0.001703734 0.003347050 -0.028962894 -0.069987883 0.003998372 -0.005690018 -0.010063117 0.003801964 -0.006921629 0.021629409 0.000630944 0.030300369 0.084035481 -0.005349648 -0.006248281 -0.008653038 0.001080245 -0.010356525 0.014217234 0.001323117 0.006570682 -0.006112810 0.012665783 0.017288112 0.060444617 -0.002223855 0.014299289 -0.004033910 -0.002306344 -0.009738559 -0.009313332 0.001491784 0.003847981 0.010549996 -0.000635038 0.028836365 0.000386387 -0.013344200 0.008549463 -0.007840253 -0.001079450 0.012166013 0.000808547 -0.001749360 -0.029663662 -0.078867200 0.005130211 0.002609749 0.007134740 -0.008075503 0.007340463 -0.004428428 -0.007159625 -0.001071101 0.000578518 0.000117313 0.000274249 0.002432663 -0.000077593 -0.000319889 0.002638883 0.004366910 0.000238313 -0.002196763 0.004498808 0.001491037 -0.002367071 -0.000174411 0.001842104 0.000711065 -0.000277471 0.084035481 0.020306134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1122.54748359948 -1122.54754007254 -0.000056473053 -1122.54753906143 0.000001011112 -1122.54760888624 -0.000069824818 -1122.54760887832 0.000000007922 -1122.54760896358 -0.000000085254 -1122.54760930291 -0.000000339334 -1122.54760932046 -0.000000017551 -1122.54760932262 -0.000000002161 -1122.54760932296 -0.000000000341 -1122.54760932305 -0.000000000085 -1122.54760932304 0.000000000004 -1122.54760932 12 1.118052430538e+03 -4.785228760488e+03 1.469647071628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22403 0.97405 1.01217 1.08422 0.92714 1.78200 1.80323 1.80208 0.22928 0.22764 0.22773 0.65564 0.92567 0.91072 0.56951 0.97481 0.96849 1.13253 0.85915 0.97420 0.86496 1.25191 1.08404 1.03682 0.39405 0.27014 0.38013 1.15935 0.83087 0.83701 0.73500 0.98330 0.91860 1.12163 0.16993 0.05809 0.41465 1.15999 0.82994 0.90813 0.81272 1.03764 0.94852 0.85347 0.08955 0.07971 0.25532 1.16048 0.82956 0.95622 0.77720 0.83568 1.03176 0.82428 0.20878 0.16098 0.22480 1.17431 0.81378 0.75047 0.47730 0.90027 0.92681 0.79489 -0.02580 -0.20947 0.23094 1.17434 0.81375 0.75390 0.47440 0.92481 0.90362 0.78219 -0.11882 -0.14850 0.20883 1.17432 0.81419 0.74159 0.61135 0.72474 1.00682 0.90766 0.03839 0.17670 0.09820 1.17449 0.81388 0.78747 0.23036 0.91160 0.82989 0.76257 0.09046 0.05539 0.17322 1.17423 0.81400 0.75659 0.38908 0.87453 0.89460 0.85554 0.04706 0.00766 0.21812 1.17439 0.81400 0.75557 0.57195 0.92227 0.95254 0.73438 0.04691 0.16634 0.20776 1.17437 0.81399 0.75365 0.56863 0.90510 0.95597 0.75293 0.04514 0.14530 0.22275 1.17445 0.81413 0.73529 0.76716 0.68875 0.99163 0.91049 0.06752 0.29547 0.13779 1.17443 0.81413 0.75819 0.53825 0.92720 0.93304 0.73977 0.03384 0.07077 0.22925 1.17443 0.81411 0.75956 0.53469 0.94813 0.91348 0.73529 0.14938 -0.04212 0.23053 1.17456 0.81363 0.78539 0.30540 0.81036 0.93035 0.79506 0.22122 0.14187 0.20000 0.50530 0.22617 0.50834 0.22846 0.50857 0.20951 0.51112 0.22613 0.50865 0.19541 0.50913 0.21173 0.51384 0.24078 0.51371 0.24229 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 Cl O N N N C C C C C C C C C C C H H H H H H H H -0.042260 -0.247942 -0.228432 0.025008 -0.009733 0.166490 0.231490 -0.293962 0.170678 -0.031405 -0.346117 -0.337836 -0.582671 -0.218858 -0.217472 -0.177853 0.268534 0.263198 0.281920 0.262751 0.295940 0.279140 0.245386 0.244007 0.00000 1.56062950e+00 -9.79485238e-01 -1.72058639e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9667 -2.4896 -0.4373 4.7036 -98.6711 -117.8475 -98.2480 -11.8459 -2.1612 0.9375 6.2511 -12.9253 6.6742 -11.8459 -2.1612 0.9375 263.6948 -69.7013 13.5152 44.8103 -8.5665 5.5375 28.0467 5.3490 -0.0204 1.0949 -4894.8427 -1983.4781 -191.4693 -157.0671 -148.1041 -261.1548 1.5726 -42.3227 -13.7082 -1051.6245 -822.9827 -307.0191 1.8517 -14.7065 -13.8665 0 -1122.5476093 8.129E-9 5.252E-5 4.6475428,-9.6096621,4.9621193,-8.8071234,-1.6068235,0.697035 C01 [X(C11H8Cl1N3O1)] 1.5606295 -0.9794852 -0.1720586 @ 0.000036965 0.000015991 0.000009080 -0.000068572 -0.000032944 0.000016915 -0.000018337 0.000087559 -0.000026232 -0.000098653 -0.000101571 0.000003077 -0.000021212 -0.000098084 0.000010366 -0.000091784 -0.000064665 -0.000002438 -0.000048931 0.000041261 -0.000019489 0.000015350 0.000012514 0.000079876 0.000209965 0.000092245 -0.000033563 0.000161116 0.000006489 0.000115917 0.000052368 0.000011585 -0.000002942 0.000030738 -0.000058096 -0.000024413 -0.000032822 -0.000004033 -0.000092947 -0.000032949 0.000010573 0.000000648 -0.000049030 0.000001908 0.000004223 0.000001720 0.000077106 -0.000066496 -0.000000607 -0.000022809 0.000008465 0.000006479 0.000023568 -0.000008325 -0.000009872 0.000000351 -0.000001768 -0.000000121 -0.000011794 -0.000001869 -0.000009547 0.000001944 0.000025458 -0.000011966 0.000015658 0.000018943 -0.000013991 0.000000145 -0.000008307 -0.000006307 -0.000004901 -0.000004179 225.59019999999987 AuxInfo=1/0/N:15,14,12,11,13,8,16,7,6,10,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,10.3,11.3,13.1,14.2,16.1/rA:24ClO1NN2N1C3C3CC3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;;;s6;s3;s2s3s6;s4s7;s6;s7;s1s8;s11;s12s14;s5s10;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000240737 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H8ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.59019999999987 0 1 AuxInfo=1/0/N:15,14,12,11,13,8,16,7,6,10,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,10.3,11.3,13.1,14.2,16.1/rA:24ClO1NN2N1C3C3CC3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;;;s6;s3;s2s3s6;s4s7;s6;s7;s1s8;s11;s12s14;s5s10;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27299.inp" -scrdir="/scratch/" chk=000240737-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 000240737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000219 0.000061 0.023056 0.007239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.002631e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.9816457937 184 428 184 60 60 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 24 24 24 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 0 225.59019999999987 AuxInfo=1/0/N:15,14,12,11,13,8,16,7,6,10,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,10.3,11.3,13.1,14.2,16.1/rA:24ClO1NN2N1C3C3CC3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;;;s6;s3;s2s3s6;s4s7;s6;s7;s1s8;s11;s12s14;s5s10;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755927 0.000000 4.134951 2.339836 0.000000 4.845829 3.627849 1.374570 0.000000 7.949185 6.741203 4.772047 3.454259 0.000000 6.316056 2.440262 2.446033 2.870334 4.935075 0.000000 6.829452 3.707605 2.792994 2.474464 3.584715 1.431226 0.000000 2.779841 2.790661 1.484403 2.408115 5.816722 3.822032 4.276095 0.000000 4.943891 1.265499 1.434741 2.508022 5.482663 1.475548 2.522426 2.513219 0.000000 6.119762 4.109131 2.324420 1.343715 2.634988 2.469367 1.459630 3.646488 2.848241 0.000000 7.359533 2.917492 3.755128 4.287955 6.043080 1.417647 2.469058 5.007309 2.498850 3.778772 0.000000 8.229847 4.902093 4.216309 3.774566 3.700646 2.465806 1.423406 5.699039 3.820270 2.535770 2.843969 0.000000 1.881886 3.354706 2.480053 3.243137 6.438387 4.547451 5.022258 1.536793 3.277818 4.410032 5.642789 6.401725 0.000000 8.655775 4.320548 4.887888 5.130049 6.099475 2.442464 2.835474 6.246941 3.787687 4.293613 1.405078 2.456016 6.880740 0.000000 9.036752 5.138907 5.069666 4.921017 5.075239 2.825790 2.446586 6.534066 4.301310 3.805731 2.451583 1.404791 7.202664 1.423117 0.000000 7.039159 5.546207 3.621069 2.357388 1.195200 3.797242 2.516956 4.760965 4.287520 1.440306 4.983904 2.968528 5.440296 5.211790 4.372468 0.000000 2.972108 2.451798 2.105403 3.259099 6.683043 4.040209 4.762632 1.101057 2.616373 4.377135 5.025627 6.163628 2.173331 6.350345 6.831081 5.589757 0.000000 2.953940 3.795101 2.095635 2.460944 5.576316 4.510902 4.695269 1.100090 3.364320 3.784053 5.788834 6.082817 2.183128 6.941615 7.063530 4.647366 1.807019 0.000000 7.267325 2.587144 4.095563 4.905433 7.031873 2.162980 3.449053 5.121590 2.681418 4.631824 1.094373 3.938039 5.683161 2.189884 3.456168 5.929134 4.936839 6.011134 0.000000 8.788680 5.857576 4.847025 4.117509 3.034763 3.457941 2.183644 6.294982 4.702662 2.777113 3.939165 1.095198 6.985278 3.451560 2.176581 2.635281 6.869561 6.529828 5.033199 0.000000 2.428372 2.905776 2.803188 3.779836 6.975254 4.368940 5.074534 2.200227 3.111518 4.758317 5.254867 6.399185 1.099043 6.526209 7.016188 5.917187 2.505266 3.107760 5.147302 7.097793 0.000000 2.429114 4.093449 2.775209 3.088252 5.887584 4.779728 4.977306 2.200486 3.742480 4.184321 5.963195 6.285348 1.099696 7.073208 7.208544 5.000363 3.102174 2.536804 6.164956 6.731694 1.818576 0.000000 9.501311 4.995251 5.870297 6.200338 7.131589 3.436321 3.930173 7.170490 4.667818 5.388321 2.170951 3.442820 7.764306 1.094741 2.184214 6.283365 7.179114 7.915571 2.531068 4.350254 7.314414 8.010323 0.000000 10.107955 6.213520 6.136702 5.894629 5.539237 3.920761 3.439102 7.608936 5.396259 4.698040 3.439612 2.167447 8.263565 2.183787 1.094999 5.030076 7.919796 8.104197 4.360531 2.504602 8.075074 8.220727 2.509363 0.000000 C11H8ClN3O 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 0 225.59019999999987 AuxInfo=1/0/N:15,14,12,11,13,8,16,7,6,10,9,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,7.2,8.3,9.3,10.3,11.3,13.1,14.2,16.1/rA:24ClO1NN2N1C3C3CC3C3C3C3CC3C3C2HHHHHHHH/rB:;;s3;;;s6;s3;s2s3s6;s4s7;s6;s7;s1s8;s11;s12s14;s5s10;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7972349 0.2718294 0.2079120 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= 6786 NPrTT= 34812 LenC2= 6064 LenP2D= 20408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.46D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1122.28199327296 -1121.46546345491 0.816529818057 -1121.96204979307 -0.496586338164 -1122.41005571691 -0.448005923841 -1122.51218658524 -0.102130868326 -1122.53645212226 -0.024265537024 -1122.54580320612 -0.009351083856 -1122.54734869824 -0.001545492119 -1122.54758612687 -0.000237428635 -1122.54761346686 -0.000027339992 -1122.54761490901 -0.000001442143 -1122.54765231500 -0.000037405998 -1122.54765252416 -0.000000209153 -1122.54765245206 0.000000072098 -1122.54765274183 -0.000000289770 -1122.54765276125 -0.000000019420 -1122.54765276300 -0.000000001754 -1122.54765276302 -0.000000000020 -1122.54765276307 -0.000000000044 -1122.54765276308 -0.000000000012 -1122.54765276 20 1.118052208471e+03 -4.785228317938e+03 1.469646810911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021770. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.92D-15 1.33D-09 XBig12= 6.43D+02 1.81D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.92D-15 1.33D-09 XBig12= 3.04D+02 2.83D+00. 72 vectors produced by pass 2 Test12= 9.92D-15 1.33D-09 XBig12= 1.40D+00 1.65D-01. 72 vectors produced by pass 3 Test12= 9.92D-15 1.33D-09 XBig12= 1.24D-03 6.10D-03. 62 vectors produced by pass 4 Test12= 9.92D-15 1.33D-09 XBig12= 4.20D-07 6.65D-05. 15 vectors produced by pass 5 Test12= 9.92D-15 1.33D-09 XBig12= 5.78D-11 1.56D-06. 2 vectors produced by pass 6 Test12= 9.92D-15 1.33D-09 XBig12= 9.80D-15 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.062 7.410 176.226 -15.581 -1.237 69.125 452.589 58.074 407.740 -50.116 -9.265 108.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1254.700S 2018-01-22T08:02:44.000+01:00 -100.69794 -18.77201 -14.11666 -14.09056 -14.04270 -10.03963 -10.00992 -9.97393 -9.97335 -9.96983 -9.96599 -9.96373 -9.95057 -9.95017 -9.94835 -9.94644 -9.17655 -7.00250 -6.98867 -6.98830 -1.00960 -0.96419 -0.86522 -0.83825 -0.81748 -0.78187 -0.74523 -0.73264 -0.69728 -0.66179 -0.62746 -0.59899 -0.58241 -0.55499 -0.53027 -0.49630 -0.46778 -0.45477 -0.44729 -0.44396 -0.43060 -0.42090 -0.39866 -0.39383 -0.37815 -0.36749 -0.36230 -0.35885 -0.35302 -0.34605 -0.32716 -0.32634 -0.32358 -0.29395 -0.28628 -0.26839 -0.26534 -0.26088 -0.23815 -0.23584 -0.12845 -0.11012 -0.06900 -0.04482 -0.03754 -0.01640 0.02878 0.06660 0.07537 0.07834 0.08923 0.09354 0.10307 0.10765 0.10984 0.11718 0.12907 0.14077 0.15097 0.17194 0.17683 0.18326 0.18979 0.19877 0.21111 0.21652 0.22315 0.23837 0.24589 0.25276 0.26102 0.26491 0.27099 0.27855 0.28174 0.30487 0.31371 0.32213 0.32547 0.32900 0.33211 0.33997 0.34885 0.35280 0.36305 0.36736 0.38019 0.38663 0.39493 0.40914 0.43071 0.43844 0.44014 0.44722 0.46222 0.47137 0.47777 0.50026 0.50488 0.53775 0.56203 0.56914 0.58755 0.59138 0.60818 0.61799 0.63624 0.65644 0.66222 0.67420 0.69701 0.70426 0.72612 0.73070 0.75550 0.76470 0.79188 0.82069 0.84133 0.86005 0.88698 0.89227 0.91474 0.92937 0.94649 0.96667 0.97974 1.01092 1.03297 1.06031 1.07583 1.09231 1.11278 1.12796 1.15177 1.18705 1.20083 1.24772 1.26576 1.36426 1.43507 1.45481 1.47382 1.68877 5.89654 5.89779 5.91277 8.66091 22.23027 22.45483 22.46670 22.53322 22.54254 22.57753 22.58872 22.62094 22.65765 22.67958 22.74588 31.41058 31.47316 31.50287 41.53806 217.53647 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 Cl O N N N C C C C C C C C C C C H H H H H H H H -0.042260 -0.247924 -0.228434 0.025022 -0.009735 0.166459 0.231456 -0.293990 0.170690 -0.031448 -0.346105 -0.337786 -0.582697 -0.218852 -0.217461 -0.177849 0.268550 0.263206 0.281906 0.262746 0.295962 0.279149 0.245386 0.244009 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 Cl O N N N C C C C C C C C C C C -0.042260 -0.247924 -0.228434 0.025022 -0.009735 0.166459 0.231456 0.237766 0.170690 -0.031448 -0.064199 -0.075040 -0.007587 0.026534 0.026548 -0.177849 0.00000 1.51315722e+00 -1.04795960e+00 -1.92470181e-01 2.24061812e+02 7.41010779e+00 1.76226410e+02 -1.55810259e+01 -1.23659000e+00 6.91249551e+01 -0.0008 -0.0004 0.0011 1.6317 8.2413 11.0444 31.5727 45.4641 72.8256 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 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