Gaussian 09 GINC-KIMIK2027 CBGUSER 000020868 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 213.5827999999999 0 1 AuxInfo=1/0/N:9,10,11,12,8,7,13,15,14,1,5,6,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.2,15.2/rA:27ClN2N2NNNC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s7;s9;s10;s1s11s12;s2s3s4;s3s5s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31162.inp" -scrdir="/scratch/" chk=000020868.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000020868 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 8 14 14 15 14 22 23 15 24 25 15 26 27 8 9 10 16 17 11 18 12 19 13 20 13 21 1.7209 1.4569 1.2952 1.3807 1.3086 1.3779 1.0136 1.0145 1.3744 1.014 1.0143 1.3774 1.0141 1.0143 1.5031 1.389 1.3892 1.0983 1.0984 1.3948 1.0865 1.3949 1.0865 1.3949 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 14 14 22 15 15 24 15 15 26 8 8 9 2 2 2 7 7 16 7 7 11 7 7 12 9 9 13 10 10 13 1 1 11 2 2 3 3 3 5 2 3 4 4 4 5 5 5 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 14 14 14 15 15 15 14 15 22 23 23 24 25 25 26 27 27 9 10 10 7 16 17 16 17 17 11 18 18 12 19 19 13 20 20 13 21 21 11 12 12 3 4 4 5 6 6 117.3415 117.7231 122.4685 120.6643 116.867 121.5117 121.1071 117.3811 121.9234 121.1312 116.9452 119.588 119.5868 120.8252 111.8572 110.3932 110.6052 108.7357 108.4939 106.5853 119.589 121.0099 119.401 119.5932 121.009 119.3976 120.006 119.2009 120.793 119.9901 119.2025 120.8073 120.0067 119.9969 119.9964 114.5018 127.173 118.3148 120.7299 127.0889 112.1809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 8 8 15 15 14 14 22 22 23 23 24 24 25 25 26 26 27 27 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 21 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 14 14 14 14 15 15 14 14 14 14 15 15 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 16 17 3 4 2 4 5 6 2 3 2 3 3 6 3 6 3 5 3 5 2 16 17 2 16 17 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 1 12 1 12 1 11 1 11 -177.6802 61.0983 -56.6195 -179.5417 -0.7419 -90.008 91.0783 -179.8073 0.3709 0.4027 179.1621 -179.4068 -0.6474 -179.9994 -0.1529 0.0995 179.946 0.0033 -179.8312 179.9092 0.0746 -90.0509 32.1244 147.6728 90.0019 -147.8228 -32.2743 -179.943 0.1729 0.0035 -179.8806 179.9528 -0.1923 0.0063 179.8612 -0.0163 -179.9727 179.8697 -0.0868 -0.0032 179.9647 -179.8605 0.1075 179.9837 0.0193 -0.0606 179.9751 -179.9739 -0.0095 0.0587 -179.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 162 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= 7021 NPrTT= 35330 LenC2= 6122 LenP2D= 20114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.56D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00210 0.00325 0.00864 0.01339 0.01650 0.01735 0.01981 0.02080 0.02156 0.02158 0.02160 0.02162 0.02174 0.02213 0.02230 0.02304 0.02370 0.03000 0.03918 0.04623 0.06219 0.07422 0.10790 0.12903 0.13987 0.14653 0.15655 0.15853 0.16002 0.16013 0.16028 0.16042 0.16231 0.16450 0.18181 0.19906 0.22018 0.22808 0.23476 0.23606 0.24809 0.24990 0.25493 0.26365 0.27380 0.29952 0.30360 0.33043 0.34069 0.34302 0.35163 0.35200 0.35241 0.35306 0.37636 0.42202 0.42498 0.43096 0.45211 0.45315 0.45352 0.45506 0.45552 0.46373 0.46624 0.47135 0.48133 0.49665 0.50984 0.52981 0.56107 0.61619 0.70827 1.61050 RFO step: Lambda=-1.11136162D-07. 1 2 0.00123709 0.00000084 0.00000190 0.00000178 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 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 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 3.45834 2.77614 2.53020 2.63620 2.54202 2.63287 1.91726 1.92121 2.61847 1.91849 1.92066 2.58980 2.02118 1.92394 2.88420 2.67681 2.67711 2.11595 2.10607 2.67053 2.06854 2.67134 2.07341 2.66012 2.06757 2.65960 2.06706 2.08726 2.10060 2.13778 2.04473 2.10068 2.14085 2.04058 2.10013 1.93875 2.14480 2.19647 2.10997 2.10183 2.07075 1.95204 1.94523 1.94408 1.87259 1.89436 1.85107 2.11291 2.07201 2.09825 2.11608 2.09173 2.07535 2.07187 2.11015 2.10116 2.06843 2.11135 2.10339 2.07905 2.07780 2.12632 2.16347 2.16915 1.95056 2.03334 2.16386 2.08598 2.91186 0.81563 -1.24797 3.13741 -0.00445 -0.05372 3.08811 -3.12685 0.01023 0.01854 -3.12329 -3.12146 0.01990 -3.08001 0.06588 0.00050 -3.13679 -0.00232 3.13463 -3.06298 0.07398 -0.52324 1.61500 -2.67497 2.65711 -1.48784 0.50537 -3.10010 0.04343 0.00342 -3.13624 3.10028 -0.04844 -0.00342 3.13105 -0.00097 3.13899 3.13866 -0.00457 0.00096 3.13639 -3.13358 0.00186 -3.13851 -0.00161 0.00471 -3.14157 3.13852 0.00161 0.00305 -3.13385 -0.00008 0.00002 -0.00004 0.00002 -0.00010 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00016 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00023 -0.00014 0.00016 -0.00025 -0.00013 -0.00003 -0.00003 0.00012 -0.00001 0.00002 0.00009 -0.00041 -0.00002 0.00011 -0.00011 0.00005 0.00002 0.00001 0.00005 -0.00001 -0.00006 -0.00002 -0.00005 -0.00001 0.00005 -0.00001 0.00015 0.00009 -0.00001 -0.00017 0.00019 -0.00010 -0.00004 0.00008 0.00019 -0.00001 -0.00028 0.00009 -0.00010 0.00001 0.00015 0.00010 0.00004 0.00000 -0.00021 -0.00009 0.00000 0.00003 -0.00003 -0.00001 -0.00005 0.00006 0.00002 -0.00001 -0.00001 0.00002 0.00007 -0.00008 0.00005 -0.00002 -0.00003 -0.00001 0.00011 -0.00010 0.00010 0.00012 -0.00023 -0.00121 -0.00137 -0.00135 0.00026 0.00005 0.00006 0.00025 0.00001 -0.00033 0.00227 0.00208 0.00022 0.00003 0.00079 0.00111 0.00019 0.00051 0.00009 -0.00025 0.00111 0.00077 0.00061 0.00082 0.00061 0.00038 0.00059 0.00038 -0.00025 -0.00034 -0.00002 -0.00012 0.00028 0.00029 0.00006 0.00006 -0.00004 -0.00005 0.00006 0.00005 -0.00003 0.00004 -0.00003 0.00003 0.00008 0.00007 0.00009 0.00008 -0.00005 -0.00003 -0.00011 -0.00010 -0.00009 0.00008 -0.00004 0.00002 -0.00005 0.00012 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00031 0.00001 -0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00003 0.00008 0.00010 0.00000 -0.00011 -0.00004 0.00006 -0.00004 0.00009 0.00003 -0.00018 -0.00006 0.00001 0.00004 -0.00010 0.00001 0.00005 -0.00008 0.00006 0.00007 -0.00002 0.00006 -0.00004 -0.00004 0.00000 0.00003 0.00000 -0.00004 0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00013 -0.00015 0.00009 0.00001 -0.00010 -0.00022 -0.00005 -0.00018 -0.00010 0.00016 0.00009 -0.00015 0.00008 0.00012 -0.00012 0.00011 -0.00025 -0.00001 0.00055 0.00051 0.00012 0.00008 0.00001 0.00005 0.00079 0.00083 0.00052 0.00041 0.00048 0.00081 0.00070 0.00077 0.00022 0.00035 -0.00006 0.00007 -0.00031 -0.00022 -0.00002 0.00007 0.00009 0.00010 -0.00004 -0.00004 0.00008 -0.00004 -0.00001 -0.00013 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 0.00006 0.00006 -0.00020 -0.00015 -0.00017 0.00017 -0.00030 -0.00001 -0.00005 -0.00002 0.00012 -0.00001 -0.00001 0.00014 -0.00072 -0.00002 0.00002 -0.00012 0.00006 0.00002 0.00000 0.00006 0.00000 -0.00009 -0.00001 -0.00005 0.00000 0.00009 0.00000 0.00017 0.00017 0.00009 -0.00017 0.00008 -0.00013 0.00003 0.00005 0.00029 0.00002 -0.00046 0.00003 -0.00008 0.00005 0.00005 0.00011 0.00009 -0.00008 -0.00015 -0.00002 -0.00002 0.00009 -0.00006 -0.00005 -0.00005 0.00010 0.00002 -0.00004 0.00003 0.00004 0.00006 -0.00011 0.00007 -0.00003 -0.00004 0.00001 0.00024 -0.00025 0.00019 0.00013 -0.00032 -0.00143 -0.00143 -0.00153 0.00016 0.00021 0.00015 0.00010 0.00009 -0.00021 0.00215 0.00220 -0.00003 0.00001 0.00134 0.00162 0.00031 0.00059 0.00010 -0.00020 0.00190 0.00160 0.00113 0.00123 0.00109 0.00119 0.00129 0.00115 -0.00002 0.00001 -0.00008 -0.00005 -0.00002 0.00007 0.00004 0.00013 0.00005 0.00005 0.00002 0.00002 0.00004 0.00000 -0.00005 -0.00009 0.00005 0.00004 0.00005 0.00004 -0.00009 -0.00008 -0.00005 -0.00004 3.45814 2.77599 2.53002 2.63637 2.54173 2.63286 1.91722 1.92120 2.61860 1.91848 1.92064 2.58994 2.02046 1.92393 2.88423 2.67670 2.67718 2.11596 2.10607 2.67058 2.06854 2.67125 2.07340 2.66007 2.06756 2.65969 2.06706 2.08743 2.10077 2.13787 2.04456 2.10076 2.14072 2.04060 2.10018 1.93904 2.14483 2.19601 2.11000 2.10175 2.07080 1.95208 1.94534 1.94417 1.87251 1.89421 1.85105 2.11289 2.07210 2.09819 2.11603 2.09169 2.07545 2.07189 2.11011 2.10119 2.06847 2.11141 2.10328 2.07912 2.07777 2.12628 2.16348 2.16939 1.95031 2.03353 2.16399 2.08565 2.91043 0.81420 -1.24950 3.13756 -0.00424 -0.05357 3.08821 -3.12677 0.01002 0.02068 -3.12110 -3.12149 0.01991 -3.07867 0.06749 0.00081 -3.13621 -0.00222 3.13443 -3.06108 0.07558 -0.52211 1.61623 -2.67388 2.65830 -1.48655 0.50652 -3.10012 0.04344 0.00334 -3.13629 3.10026 -0.04836 -0.00338 3.13118 -0.00092 3.13904 3.13868 -0.00455 0.00100 3.13639 -3.13362 0.00177 -3.13846 -0.00157 0.00476 -3.14153 3.13843 0.00153 0.00301 -3.13389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000023 0.004031 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468653e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 8 14 14 15 14 22 23 15 24 25 15 26 27 8 9 10 16 17 11 18 12 19 13 20 13 21 1.8301 1.4691 1.3389 1.395 1.3452 1.3933 1.0146 1.0167 1.3856 1.0152 1.0164 1.3705 1.0696 1.0181 1.5263 1.4165 1.4167 1.1197 1.1145 1.4132 1.0946 1.4136 1.0972 1.4077 1.0941 1.4074 1.0938 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 8 14 14 14 22 15 15 24 15 15 26 8 8 9 2 2 2 7 7 16 7 7 11 7 7 12 9 9 13 10 10 13 1 1 11 2 2 3 3 3 5 2 3 4 4 4 5 5 5 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 14 14 14 15 15 15 14 15 22 23 23 24 25 25 26 27 27 9 10 10 7 16 17 16 17 17 11 18 18 12 19 19 13 20 20 13 21 21 11 12 12 3 4 4 5 6 6 119.5909 120.3557 122.4859 117.1541 120.3599 122.662 116.9165 120.3286 111.0822 122.8881 125.8483 120.8925 120.4261 118.6451 111.8435 111.4534 111.3876 107.2917 108.5388 106.0585 121.0611 118.7177 120.2211 121.2423 119.8475 118.909 118.7094 120.9029 120.3877 118.5125 120.9714 120.5152 119.121 119.0492 121.8293 123.9577 124.2833 111.759 116.5018 123.9801 119.5176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 14 14 14 8 8 15 15 14 14 22 22 23 23 24 24 25 25 26 26 27 27 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 14 14 14 14 15 15 14 14 14 14 15 15 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 16 17 3 4 2 4 5 6 2 3 2 3 3 6 3 6 3 5 3 5 2 16 17 2 16 17 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 1 12 1 12 1 11 1 166.8371 46.7319 -71.5037 179.7602 -0.2551 -3.0779 176.9357 -179.1555 0.5861 1.0621 -178.9516 -178.8463 1.14 -176.4716 3.7746 0.0287 -179.725 -0.1329 179.6013 -175.4957 4.2385 -29.9792 92.5326 -153.2647 152.2412 -85.247 28.9557 -177.6224 2.4883 0.1959 -179.6933 177.633 -2.7752 -0.1959 179.3959 -0.0554 179.8507 179.8322 -0.2617 0.0548 179.7021 -179.5407 0.1066 -179.8236 -0.0922 0.2698 -179.9988 179.824 0.0924 0.175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.5827999999999 AuxInfo=1/0/N:9,10,11,12,8,7,13,15,14,1,5,6,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.2,15.2/rA:27ClN2N2NNNC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s7;s9;s10;s1s11s12;s2s3s4;s3s5s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.683673 0.000000 8.739273 2.251082 0.000000 8.779185 2.394394 2.368536 0.000000 10.122695 4.256309 2.332248 4.376852 0.000000 9.013809 3.304736 2.404844 3.407661 2.283738 0.000000 4.499117 2.452050 4.696664 4.293104 6.535441 5.268102 0.000000 6.002249 1.456899 3.597419 2.803871 5.637555 4.348546 1.503132 0.000000 4.000033 3.278799 5.409831 5.139460 7.326409 6.374773 1.388994 2.500099 0.000000 3.999978 3.278508 5.394306 5.100458 6.903133 5.372578 1.389200 2.500260 2.415928 0.000000 2.703402 4.507603 6.609696 6.494415 8.353729 7.403070 2.405807 3.781819 1.394772 2.789624 0.000000 2.703311 4.507497 6.597055 6.463736 7.985077 6.559890 2.406140 3.782108 2.789875 1.394892 2.416109 0.000000 1.720895 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69410 -14.01599 -14.01007 -14.00745 -13.95451 -13.93905 -10.00872 -9.96918 -9.94469 -9.90480 -9.89989 -9.89902 -9.89642 -9.89539 -9.89377 -9.17541 -7.00062 -6.98729 -6.98677 -0.91673 -0.87365 -0.81777 -0.80142 -0.78982 -0.78579 -0.75861 -0.67866 -0.67671 -0.61493 -0.57684 -0.55301 -0.54144 -0.51695 -0.50379 -0.50160 -0.47735 -0.45479 -0.44163 -0.43247 -0.42625 -0.40349 -0.39446 -0.37756 -0.37035 -0.36320 -0.35949 -0.34377 -0.31858 -0.30339 -0.29887 -0.28091 -0.25925 -0.22641 -0.22455 -0.21474 -0.20229 -0.19156 -0.17097 -0.16769 -0.03094 -0.02452 0.02263 0.02460 0.03351 0.03735 0.06445 0.08263 0.09373 0.10383 0.11192 0.11498 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10.133671 6.511339 5.552368 0.000000 10.911983 4.706446 2.464025 4.598225 1.016367 3.280291 7.099039 6.129813 6.974342 8.412583 8.180099 9.448466 9.321909 3.857680 2.056223 6.473901 6.534935 6.092750 8.757914 8.358427 10.454752 5.605788 4.303650 1.762314 0.000000 6.919591 1.672815 2.509771 3.722228 3.286298 1.069562 3.327462 2.937800 3.106733 4.605755 4.276072 5.474594 5.314525 2.347624 2.019069 3.723166 3.548163 2.457335 5.167628 4.638450 6.490017 4.254311 4.378094 3.671818 4.071834 0.000000 7.838842 3.501403 3.321577 5.209329 2.630567 1.018106 5.011551 4.793075 4.481711 6.221744 5.343015 6.882235 6.481168 3.833203 2.104750 5.562694 5.344495 3.713477 6.856047 5.384385 7.885269 5.908776 5.637105 2.475926 3.634766 1.859017 0.000000 1.1902471 0.1964426 0.1722876 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= 174 174 174 174 174 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 7021 NPrTT= 35330 LenC2= 6136 LenP2D= 20223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.01D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1082.69718206953 -1082.68568184734 0.011500222186 -1082.95061641546 -0.264934568122 -1082.89974470844 0.050871707024 -1083.04418384086 -0.144439132418 -1083.04984729302 -0.005663452168 -1083.05060804676 -0.000760753733 -1083.05072433411 -0.000116287350 -1083.05072877819 -0.000004444079 -1083.05083304211 -0.000104263923 -1083.05083259583 0.000000446282 -1083.05083329282 -0.000000696997 -1083.05083336732 -0.000000074501 -1083.05083338174 -0.000000014415 -1083.05083338431 -0.000000002570 -1083.05083338445 -0.000000000139 -1083.05083338444 0.000000000006 -1083.05083338445 -0.000000000005 -1083.05083338 18 1.079748658355e+03 -4.553986867125e+03 1.387341859437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41880449e+00 -1.07622277e-01 -1.64706136e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.043441178 -0.019072210 0.007138976 0.028564908 -0.009002677 -0.000500208 -0.036019968 -0.000628936 0.005879996 -0.011450621 0.014073997 -0.013759058 -0.015083207 -0.010182470 0.011949405 0.003878634 -0.003988534 -0.020802860 -0.024604514 0.011297772 -0.004517941 0.001242379 0.003886459 -0.000844693 0.006605809 0.002430307 0.006429530 0.004627082 -0.006177674 -0.004328676 0.007168721 0.005896314 0.012331031 0.003248159 -0.011411431 -0.010162948 -0.029305488 0.012666220 -0.004902139 0.010158078 -0.006259974 0.011458033 -0.004055611 0.000162791 0.007991078 0.001560672 0.012062441 0.001977296 -0.000869208 0.001511065 -0.013363319 -0.003225925 0.003831939 0.002959034 -0.004229754 -0.001296586 -0.004037953 0.005108025 0.000231823 0.003681902 0.004247533 -0.004272963 -0.002145353 0.004567983 0.001054942 0.001044417 -0.002997586 -0.000289468 0.002917099 -0.000045879 -0.001421762 0.000152050 0.003837847 0.004226061 0.000842279 0.003251536 0.002260174 0.003507595 0.000379218 -0.001587619 -0.000894571 0.043441178 0.010771740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1083.09900810864 -1083.09902222612 -0.000014117473 -1083.09902202242 0.000000203699 -1083.09902236566 -0.000000343241 -1083.09902237627 -0.000000010613 -1083.09902237994 -0.000000003667 -1083.09902238006 -0.000000000117 -1083.09902238008 -0.000000000023 -1083.09902238005 0.000000000028 -1083.09902238 9 1.078808421433e+03 -4.546739185898e+03 1.384194243500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.693774 -14.013846 -14.001302 -13.992915 -13.960352 -13.959553 -10.007057 -9.984350 -9.959127 -9.927109 -9.915029 -9.914393 -9.913033 -9.910410 -9.904957 -9.172806 -6.998461 -6.984875 -6.984599 -0.905138 -0.863036 -0.802297 -0.797196 -0.781479 -0.770503 -0.750428 -0.682058 -0.679356 -0.616017 -0.577207 -0.556505 -0.529045 -0.521656 -0.502731 -0.479654 -0.473232 -0.452754 -0.437352 -0.418520 -0.412010 -0.406709 -0.400609 -0.385529 -0.375225 -0.367338 -0.363755 -0.338945 -0.313908 -0.312104 -0.306991 -0.276147 -0.260481 -0.231261 -0.220878 -0.212131 -0.210088 -0.203457 -0.196250 -0.173930 -0.042917 -0.036816 -0.015320 -0.006695 0.049762 0.060843 0.068425 0.090454 0.094386 0.104851 0.106783 0.117126 0.129225 0.134384 0.145528 0.155456 0.165881 0.174069 0.185286 0.189942 0.201038 0.214265 0.221889 0.245807 0.250353 0.258036 0.264401 0.283676 0.294478 0.301706 0.303333 0.309841 0.322622 0.333797 0.337516 0.341022 0.351124 0.361556 0.366504 0.373722 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0.30529 -0.89400 0.23711 0.36834 0.15393 0.14332 -0.05294 0.11973 -0.06496 -0.05617 -0.13389 -0.09084 -0.08581 -0.06602 -0.08382 0.02550 -0.05039 0.03912 0.01721 -0.02323 -0.02900 -0.10505 -0.19367 -0.23123 0.00149 0.00378 0.21386 0.06065 -0.07105 0.26076 0.03747 0.03518 -0.08472 0.02175 -0.03198 0.06355 0.00540 0.06118 -0.15234 -0.36567 -0.07367 -1.19939 0.51710 0.47767 -0.62822 1.55505 0.05936 0.54874 0.44084 -0.97553 -0.72836 0.38167 -0.19266 -1.33682 0.70838 0.18468 -0.02111 -0.46035 -0.25820 -0.08740 0.03896 0.01231 0.66384 -0.50107 0.26534 -0.07536 0.40995 -0.10902 0.29070 0.73323 0.45670 -0.52469 0.25561 0.26835 0.24862 -0.00066 0.00662 0.00430 0.00055 -0.01015 -0.00108 0.00909 0.01058 0.00140 -0.01034 0.00420 -0.00903 0.00452 -0.02251 -0.02235 0.00250 -0.01342 -0.01388 0.00022 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97450 1.01054 1.08600 0.92869 1.78684 1.79896 1.80182 0.22863 0.22808 0.22758 0.71988 0.86992 0.90933 0.66781 0.91336 0.95437 1.15956 0.83063 0.85008 0.75751 0.89217 1.06981 1.01470 0.00979 0.34679 0.36184 1.15954 0.83063 0.86474 0.69822 1.05351 0.95767 0.98329 0.29139 0.08381 0.29211 1.15908 0.83136 0.82056 0.73107 1.00053 0.99078 1.15991 0.23293 0.23954 0.48817 1.15905 0.83140 0.82019 0.71858 0.97214 1.01585 1.17071 0.22765 0.23107 0.48297 1.15914 0.83124 0.82631 0.74136 1.01049 0.98594 1.14121 0.25263 0.20557 0.49772 1.17442 0.81396 0.75822 0.39908 0.89543 0.80016 0.87974 -0.13517 0.09507 -0.15626 1.17428 0.81420 0.72781 0.70368 0.84046 0.89321 0.92045 0.06754 0.17440 0.22386 1.17439 0.81400 0.75282 0.56332 0.92147 0.79974 0.88961 0.14007 0.17626 0.15846 1.17438 0.81406 0.75100 0.55538 0.90053 0.81280 0.90053 0.06140 0.23405 0.21235 1.17438 0.81408 0.75283 0.51924 0.89214 0.82275 0.90125 -0.03917 0.22332 0.15796 1.17438 0.81409 0.75284 0.51818 0.92736 0.80869 0.88044 0.13608 0.14551 0.05892 1.17452 0.81399 0.75146 0.64060 0.78156 0.83065 0.91630 -0.01633 0.17005 0.03770 1.17446 0.81444 0.78552 0.20147 0.88999 0.83276 0.80010 0.07778 0.03596 0.14743 1.17448 0.81449 0.78556 0.18064 0.83646 0.88153 0.79433 0.04202 0.10641 0.14327 0.50912 0.29175 0.51181 0.26454 0.51148 0.22285 0.51553 0.25230 0.51221 0.23678 0.51220 0.23579 0.49611 0.17812 0.48809 0.18322 0.49481 0.19969 0.48708 0.17755 0.43641 0.12465 0.49610 0.21867 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 N N N N N C C C C C C C C C H H H H H H H H H H H H -0.074176 -0.292875 -0.214907 -0.653909 -0.629621 -0.651611 0.475335 -0.539891 -0.390134 -0.416479 -0.218782 -0.216501 -0.100495 0.240101 0.240803 0.199130 0.223648 0.265672 0.232173 0.251009 0.252011 0.325767 0.328686 0.305507 0.335368 0.438944 0.285230 0.00000 -1.57260866e+00 5.73747282e-02 -4.33527649e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9972 0.1458 -0.1102 4.0013 -94.4873 -81.5636 -90.4944 11.0491 -9.4676 -12.1481 -5.6389 7.2848 -1.6460 11.0491 -9.4676 -12.1481 -233.3375 40.7495 22.0823 -81.3316 -4.5000 26.3824 -16.1714 12.8076 10.1174 23.3219 -5879.9100 -737.4825 -490.8665 580.4653 -205.0121 327.8074 126.0405 81.4778 181.0806 -1048.2101 -1057.3863 -199.6480 -60.7128 18.8607 123.0514 0 -1083.0990224 3.574E-9 3.994E-5 -4.1923632,5.4160968,-1.2237335,8.2147587,-7.0389403,-9.0318112 C01 [X(C9H12Cl1N5)] -1.5726087 0.0573747 -0.0433528 @ -0.000064672 0.000036021 -0.000021506 -0.000054085 0.000009505 0.000015233 -0.000019878 -0.000109431 -0.000008874 0.000008799 0.000023148 0.000000624 -0.000040296 -0.000028960 0.000030901 0.000114163 0.000073505 -0.000053005 -0.000001704 -0.000016936 0.000024040 0.000031610 -0.000003836 -0.000019171 -0.000038276 0.000037230 -0.000034993 0.000041474 -0.000004883 -0.000021518 0.000017880 0.000003306 -0.000011051 -0.000046977 0.000034098 -0.000019862 0.000075864 -0.000051762 0.000054074 0.000074762 0.000000886 0.000013601 -0.000003269 0.000151281 -0.000018767 -0.000005562 -0.000006753 0.000005135 0.000004646 -0.000003423 0.000011680 0.000010899 -0.000007837 0.000007171 -0.000008896 0.000004161 0.000009690 -0.000003621 0.000003867 -0.000002860 0.000003721 -0.000003482 0.000007583 -0.000022477 -0.000011746 -0.000005069 0.000000076 -0.000015934 0.000010983 0.000013725 0.000002192 -0.000004017 0.000003345 -0.000010291 -0.000011328 -0.000107677 -0.000102955 0.000062833 0.000016427 -0.000000972 -0.000021525 213.5827999999999 AuxInfo=1/0/N:9,10,11,12,8,7,13,15,14,1,5,6,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.2,15.2/rA:27ClN2N2NNNC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s7;s9;s10;s1s11s12;s2s3s4;s3s5s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000020868 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.5827999999999 0 1 AuxInfo=1/0/N:9,10,11,12,8,7,13,15,14,1,5,6,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.2,15.2/rA:27ClN2N2NNNC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s7;s9;s10;s1s11s12;s2s3s4;s3s5s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32431.inp" -scrdir="/scratch/" chk=000020868-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 000020868 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000057 0.084733 0.025923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.057034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.6375090065 182 420 182 59 59 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 0 213.5827999999999 AuxInfo=1/0/N:9,10,11,12,8,7,13,15,14,1,5,6,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.2,15.2/rA:27ClN2N2NNNC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s7;s9;s10;s1s11s12;s2s3s4;s3s5s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.878416 0.000000 9.109993 2.413593 0.000000 8.952327 2.415664 2.308295 0.000000 10.079506 4.206031 2.322277 4.621868 0.000000 7.743490 2.574531 2.397579 4.195249 2.381041 0.000000 4.650384 2.481151 4.883647 4.341164 6.479175 4.388480 0.000000 6.175949 1.469068 3.743395 2.851954 5.670725 3.950033 1.526254 0.000000 4.113233 2.882045 5.039418 5.026878 6.246390 4.042999 1.416509 2.560463 0.000000 4.111285 3.753051 6.161973 5.363524 7.793943 5.665610 1.416666 2.554678 2.436681 0.000000 2.799664 4.275648 6.388144 6.432061 7.385127 5.113314 2.463581 3.863897 1.413181 2.824960 0.000000 2.798428 4.912273 7.315694 6.702175 8.746029 6.485758 2.466289 3.861855 2.829110 1.413611 2.460085 0.000000 1.830073 5.094970 7.386692 7.131520 8.543368 6.228617 2.820314 4.345943 2.426897 2.424554 1.407677 1.407398 0.000000 8.188261 1.338922 1.395015 1.393252 3.618374 2.816963 3.722165 2.427646 4.143295 4.935911 5.549125 6.170396 6.399706 0.000000 8.891630 2.823825 1.345181 3.568805 1.385636 1.370462 5.110449 4.290891 4.970356 6.423615 6.182215 7.413010 7.285334 2.377450 0.000000 6.569808 2.148292 4.042662 2.677986 6.136746 4.662402 2.144560 1.119711 3.069953 3.009517 4.316431 4.274925 4.776966 2.688626 4.800867 0.000000 6.623884 2.143449 4.155865 3.004738 6.130292 4.517011 2.157123 1.114486 3.418966 2.664528 4.595708 4.062169 4.824996 2.846138 4.783996 1.784998 0.000000 4.979579 2.532928 4.326739 4.674963 5.360595 3.262156 2.166739 2.748868 1.094625 3.424481 2.180027 3.923683 3.424315 3.645264 4.150315 3.199224 3.746914 0.000000 4.966737 4.101766 6.424849 5.318945 8.219727 6.226846 2.181280 2.760367 3.434534 1.097199 3.922101 2.168346 3.416157 5.124846 6.843843 3.117436 2.449510 4.334016 0.000000 2.925993 4.925972 6.805374 7.116314 7.520868 5.312340 3.457470 4.745643 2.186855 3.919039 1.094110 3.447606 2.176419 6.137268 6.437764 5.165176 5.557466 2.526078 5.016154 0.000000 2.926257 5.879802 8.290194 7.542339 9.761364 7.502969 3.459722 4.741189 3.922917 2.187747 3.448272 1.093843 2.177304 7.106257 8.423483 5.103831 4.764639 5.017498 2.507023 4.345994 0.000000 8.667176 2.704054 3.264483 1.014572 5.585801 4.899110 4.066028 2.578322 4.960203 4.895716 6.316459 6.266738 6.848228 2.118709 4.456018 2.171861 2.574078 4.807891 4.711085 7.102275 7.023023 0.000000 9.939650 3.295899 2.406457 1.016662 4.550216 4.649640 5.346569 3.866120 5.965610 6.379550 7.375059 7.718014 8.124260 2.065833 3.750924 3.645799 3.979193 5.521220 6.310427 8.006420 8.556944 1.762281 0.000000 10.212447 4.871500 3.263995 5.571749 1.015222 2.631380 6.972180 6.336547 6.581959 8.275089 7.591902 9.113134 8.788541 4.476641 2.114009 6.876775 6.828404 5.672983 8.779806 7.606975 10.133671 6.511339 5.552368 0.000000 10.911982 4.706446 2.464025 4.598224 1.016367 3.280291 7.099038 6.129813 6.974342 8.412583 8.180099 9.448466 9.321909 3.857680 2.056223 6.473900 6.534935 6.092750 8.757913 8.358427 10.454752 5.605787 4.303650 1.762314 0.000000 6.919590 1.672814 2.509771 3.722228 3.286298 1.069563 3.327461 2.937800 3.106733 4.605755 4.276072 5.474594 5.314525 2.347624 2.019069 3.723166 3.548163 2.457335 5.167628 4.638450 6.490016 4.254311 4.378094 3.671819 4.071834 0.000000 7.838842 3.501402 3.321577 5.209329 2.630567 1.018105 5.011551 4.793075 4.481711 6.221744 5.343016 6.882235 6.481168 3.833203 2.104750 5.562694 5.344495 3.713477 6.856046 5.384385 7.885269 5.908776 5.637105 2.475926 3.634766 1.859017 0.000000 C9H12ClN5 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 0 213.5827999999999 AuxInfo=1/0/N:9,10,11,12,8,7,13,15,14,1,5,6,4,2,3/E:(1,2)(3,4)(11,12)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,14.2,15.2/rA:27ClN2N2NNNC3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s7;s9;s10;s1s11s12;s2s3s4;s3s5s6;s8;s8;s9;s10;s11;s12;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1902472 0.1964426 0.1722876 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= 7021 NPrTT= 35330 LenC2= 6136 LenP2D= 20223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.01D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1082.80422961177 -1082.83572628505 -0.031496673279 -1083.04133669814 -0.205610413092 -1083.00618771596 0.035148982183 -1083.09635636963 -0.090168653672 -1083.09864974707 -0.002293377443 -1083.09904952601 -0.000399778940 -1083.09910212214 -0.000052596126 -1083.09910636842 -0.000004246283 -1083.09898480350 0.000121564926 -1083.09898495501 -0.000000151511 -1083.09898498183 -0.000000026820 -1083.09898511159 -0.000000129765 -1083.09898512389 -0.000000012296 -1083.09898512521 -0.000000001323 -1083.09898512527 -0.000000000059 -1083.09898512529 -0.000000000018 -1083.09898513 17 1.078808402696e+03 -4.546739250647e+03 1.384194353819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 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= 8.64D-15 1.19D-09 XBig12= 3.51D+02 7.53D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 7.64D+01 1.26D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 4.88D-01 1.23D-01. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 5.60D-04 3.49D-03. 63 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 1.02D-07 2.72D-05. 11 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 1.43D-11 3.23D-07. 1 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 1.93D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 399 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.542 1.686 155.547 -9.746 6.494 73.942 350.844 15.803 300.980 -27.765 21.935 123.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1264.500S 2017-04-26T19:07:38.000+02:00 -100.69377 -14.01384 -14.00131 -13.99292 -13.96035 -13.95955 -10.00706 -9.98435 -9.95912 -9.92711 -9.91503 -9.91439 -9.91304 -9.91041 -9.90496 -9.17281 -6.99846 -6.98488 -6.98460 -0.90514 -0.86303 -0.80230 -0.79720 -0.78148 -0.77050 -0.75043 -0.68206 -0.67935 -0.61602 -0.57721 -0.55650 -0.52904 -0.52166 -0.50273 -0.47965 -0.47323 -0.45276 -0.43735 -0.41852 -0.41201 -0.40671 -0.40061 -0.38553 -0.37522 -0.36734 -0.36375 -0.33894 -0.31391 -0.31210 -0.30699 -0.27615 -0.26047 -0.23126 -0.22088 -0.21213 -0.21008 -0.20345 -0.19625 -0.17393 -0.04291 -0.03682 -0.01532 -0.00670 0.04977 0.06084 0.06843 0.09046 0.09439 0.10485 0.10678 0.11713 0.12923 0.13439 0.14553 0.15546 0.16589 0.17407 0.18529 0.18994 0.20104 0.21427 0.22190 0.24583 0.25037 0.25809 0.26443 0.28364 0.29451 0.30174 0.30330 0.30987 0.32262 0.33381 0.33752 0.34102 0.35114 0.36158 0.36651 0.37378 0.38648 0.39773 0.40762 0.40899 0.41094 0.41693 0.42662 0.42946 0.44316 0.44942 0.46111 0.46747 0.47947 0.48721 0.49485 0.51209 0.51705 0.52941 0.54325 0.55519 0.58160 0.62183 0.62817 0.63907 0.65529 0.66616 0.69256 0.69585 0.69996 0.72104 0.73705 0.74572 0.76287 0.79772 0.80302 0.83947 0.85441 0.88723 0.89316 0.89738 0.91501 0.93264 0.95857 0.96199 0.98374 0.99222 1.01525 1.05103 1.05428 1.08407 1.10166 1.14356 1.17493 1.18409 1.18910 1.26036 1.28762 1.34212 1.35085 1.38682 1.44063 1.44271 1.45755 1.52066 5.88368 5.91440 5.91925 8.81103 22.30278 22.39722 22.45342 22.51682 22.57217 22.61001 22.66065 22.69952 22.77881 31.43722 31.47733 31.50414 31.56136 31.57540 217.71172 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 N N N N N C C C C C C C C C H H H H H H H H H H H H -0.074197 -0.293021 -0.214961 -0.653964 -0.629639 -0.651675 0.475395 -0.539832 -0.390148 -0.416452 -0.218770 -0.216472 -0.100491 0.240306 0.240884 0.199084 0.223634 0.265674 0.232114 0.250987 0.252004 0.325772 0.328699 0.305497 0.335364 0.438973 0.285236 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 Cl N N N N N C C C C C C C C C -0.074197 -0.293021 -0.214961 0.000507 0.011222 0.072534 0.475395 -0.117115 -0.124474 -0.184338 0.032217 0.035532 -0.100491 0.240306 0.240884 0.00000 1.56799010e+00 -4.93986054e-02 1.30564827e-01 2.15541786e+02 1.68571340e+00 1.55547010e+02 -9.74564642e+00 6.49429862e+00 7.39421397e+01 -10.1113 -4.0589 -0.0015 0.0007 0.0018 3.5973 28.3461 31.3530 46.5768 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 28.3248 31.2545 46.5749 94.5304 119.9544 127.4653 175.4663 210.8920 219.3210 257.9893 267.4333 304.7252 327.9067 343.1704 393.5604 404.3138 410.7858 453.6142 467.3723 502.8384 516.5647 519.1978 527.2091 624.1370 636.8480 683.0702 690.9416 702.6500 714.2009 805.1622 817.0175 834.0171 857.0764 939.5571 957.5468 970.6814 990.8003 996.5070 1005.6297 1011.8587 1069.7491 1082.1319 1102.5736 1127.0563 1171.5181 1175.2696 1206.1921 1216.6447 1285.4501 1322.9058 1380.9402 1393.0596 1397.9284 1432.9548 1452.2487 1476.2388 1511.1099 1557.6156 1590.1897 1600.4407 1601.8127 1603.8165 1654.3194 2778.1889 2850.2910 2917.1508 3121.7979 3148.2294 3166.8170 3170.2211 3562.4783 3563.6426 3595.9160 3718.4404 3718.8735 4.7495 4.3977 6.2045 5.1561 4.9918 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