Gaussian 09 GINC-KIMIK2073 CBGUSER 000292037 EM64L-G09RevD.01 10-Apr-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 190.13719999999995 0 1 AuxInfo=1/0/N:12,14,13,10,9,11,8,6,5,15,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24O1NNN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s2;s5;s6;s8;s8;s9;s10s13;s1s4s11;s3;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32459.inp" -scrdir="/scratch/" chk=000292037.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 4 4 5 5 6 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 5 7 8 6 7 16 7 15 6 9 10 11 12 13 17 14 18 15 19 20 21 22 14 23 24 1.2078 1.4293 1.4607 1.416 1.4189 1.411 1.0092 1.3061 1.4451 1.442 1.3892 1.3908 1.3581 1.4868 1.4027 1.0865 1.4011 1.0871 1.4775 1.0905 1.1034 1.1018 1.1018 1.3999 1.0905 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 7 6 6 7 7 2 2 6 3 3 5 2 2 3 2 2 11 5 5 13 6 6 14 8 8 15 8 8 8 20 20 21 9 9 14 10 10 13 1 1 4 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 7 8 8 7 16 16 15 6 9 9 5 10 10 3 4 4 11 12 12 13 17 17 14 18 18 15 19 19 20 21 22 21 22 22 14 23 23 13 24 24 4 11 11 108.6647 133.4583 117.877 109.2341 126.7243 124.0414 119.0142 106.5366 133.0247 120.4387 108.769 129.916 121.3149 106.7956 125.2342 127.9702 117.5359 118.2604 124.2037 117.6983 121.9867 120.315 117.3649 121.4784 121.1567 124.5345 121.2347 114.2308 111.5839 111.9884 111.9884 106.4292 106.4288 108.0903 121.7023 118.9339 119.3638 121.4808 119.0636 119.4556 119.4171 124.7786 115.8043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 7 7 8 8 5 5 8 8 5 5 7 7 7 7 16 16 6 6 16 16 15 15 7 7 2 2 9 9 2 2 6 6 3 3 5 5 2 2 12 12 2 2 2 11 11 11 5 5 17 17 6 6 18 18 8 8 19 19 9 9 23 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 7 7 15 15 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 6 9 6 9 3 4 3 4 11 12 11 12 5 10 5 10 2 4 2 4 2 3 1 11 3 10 3 10 13 17 13 17 14 18 14 18 15 19 15 19 20 21 22 20 21 22 14 23 14 23 13 24 13 24 1 4 1 4 10 24 10 24 -0.0021 179.9936 -179.9958 -0.0001 0.0241 -179.9958 -179.9811 -0.0009 179.9962 -0.0061 0.003 -179.9993 0.0367 -179.9807 179.8669 -0.1504 -0.0371 179.9834 -179.8729 0.1476 -0.0028 179.9731 -179.9873 0.0042 -0.0208 179.9948 179.9829 -0.0016 -179.9944 0.0057 0.0008 -179.999 -179.9792 0.0209 0.0016 -179.9983 -0.0014 179.9963 -179.9989 -0.0012 -179.9936 60.8129 -60.8008 0.0039 -119.1895 119.1967 -0.0002 -179.998 179.9996 0.0019 -0.001 179.998 179.9989 -0.0021 179.9888 -0.0022 -0.0091 180.0 0.0003 -179.9987 179.998 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 144 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= 5886 NPrTT= 30723 LenC2= 5484 LenP2D= 19070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.55D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00940 0.01081 0.01170 0.01333 0.01489 0.01498 0.01577 0.01628 0.01722 0.01779 0.01814 0.01926 0.02069 0.02082 0.02086 0.02143 0.02151 0.02162 0.02184 0.07232 0.07510 0.14884 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16022 0.16326 0.19769 0.22006 0.22730 0.23745 0.24224 0.24761 0.25000 0.25029 0.25055 0.26694 0.31300 0.33329 0.33483 0.33496 0.33567 0.33875 0.34710 0.34763 0.34780 0.35159 0.35232 0.35512 0.36816 0.38963 0.42157 0.42347 0.42746 0.43098 0.43738 0.46080 0.46186 0.46549 0.47918 0.51656 0.62330 0.85498 RFO step: Lambda=-5.04283496D-06. 1 2 3 0.00142838 0.00000520 0.00000000 0.00000626 0.00000388 0.00000388 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.39247 2.69057 2.70188 2.66909 2.65071 2.63463 1.92270 2.48010 2.71035 2.70734 2.66357 2.65538 2.60477 2.84891 2.67552 2.06172 2.67355 2.06806 2.80203 2.06526 2.07958 2.08988 2.08988 2.67776 2.06879 2.06876 1.90861 2.32738 2.04719 1.93386 2.22757 2.12175 2.05077 1.85700 2.32732 2.09887 1.87532 2.28187 2.12600 1.84999 2.23066 2.20254 2.04549 2.07724 2.16045 2.05835 2.13453 2.09031 2.05221 2.11771 2.11327 2.16540 2.08220 2.03558 1.90673 1.94879 1.94881 1.88542 1.88544 1.88653 2.11969 2.07618 2.08731 2.11125 2.08370 2.08823 2.11876 2.13758 2.02685 0.00001 3.14159 -3.14135 0.00023 0.00000 3.14153 3.14141 -0.00025 3.14153 0.00002 0.00018 -3.14133 0.00002 3.14154 3.14123 -0.00043 -0.00002 -3.14154 -3.14125 0.00040 -0.00026 3.14125 3.13993 0.00076 -0.00002 -3.14155 3.14158 0.00006 3.14158 0.00000 -0.00003 3.14158 -3.14156 0.00004 -0.00005 3.14155 0.00037 -3.14135 -3.14131 0.00015 -3.14157 1.05720 -1.05713 0.00011 -2.08430 2.08455 -0.00001 3.14159 3.14157 -0.00001 0.00002 -3.14157 -3.14158 0.00001 -3.14000 -0.00086 0.00172 3.14086 0.00001 -3.14158 -3.14159 0.00000 -0.00022 0.00044 -0.00017 0.00064 0.00024 -0.00001 -0.00006 0.00044 -0.00060 0.00015 -0.00027 -0.00016 -0.00049 -0.00029 -0.00004 -0.00012 -0.00011 -0.00005 0.00020 -0.00004 0.00006 -0.00003 -0.00004 -0.00019 -0.00003 -0.00003 -0.00017 0.00005 0.00011 -0.00027 0.00013 0.00014 0.00001 -0.00008 0.00004 0.00004 0.00013 -0.00004 -0.00010 0.00039 -0.00021 -0.00018 -0.00016 -0.00001 0.00017 0.00000 -0.00005 0.00005 0.00001 -0.00003 0.00002 0.00002 0.00022 -0.00025 0.00017 0.00007 0.00006 -0.00015 -0.00015 -0.00002 -0.00003 0.00007 -0.00005 0.00006 -0.00001 -0.00005 0.00003 -0.00025 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00008 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00006 -0.00009 0.00005 0.00000 0.00000 0.00000 0.00000 0.00079 0.00010 -0.00065 0.00013 0.00015 0.00019 -0.00009 0.00066 -0.00107 -0.00003 -0.00011 0.00001 0.00007 0.00008 -0.00019 -0.00004 -0.00020 -0.00009 -0.00031 -0.00013 -0.00009 -0.00007 -0.00007 -0.00011 -0.00003 -0.00003 0.00007 -0.00015 0.00009 -0.00011 0.00054 -0.00044 -0.00035 0.00002 -0.00013 0.00011 -0.00011 0.00028 -0.00017 0.00013 0.00003 -0.00016 -0.00012 0.00003 0.00008 -0.00004 -0.00003 0.00007 0.00006 -0.00009 0.00003 -0.00029 -0.00001 0.00030 -0.00019 -0.00010 -0.00010 0.00019 0.00019 0.00002 0.00002 0.00007 -0.00009 0.00003 0.00009 -0.00012 0.00005 -0.00068 0.00063 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00000 0.00007 0.00008 0.00002 0.00002 -0.00006 -0.00005 -0.00003 -0.00004 -0.00020 0.00010 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 0.00002 0.00000 -0.00006 0.00006 0.00001 -0.00005 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00019 -0.00011 0.00020 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00108 -0.00047 0.00157 0.00045 -0.00020 -0.00007 0.00059 -0.00151 0.00045 -0.00045 -0.00028 -0.00093 -0.00080 -0.00001 -0.00032 -0.00016 -0.00008 0.00063 -0.00008 0.00019 -0.00006 -0.00008 -0.00034 -0.00007 -0.00006 -0.00076 0.00016 0.00060 -0.00116 0.00054 0.00061 0.00005 -0.00025 0.00008 0.00016 0.00064 -0.00031 -0.00033 0.00152 -0.00057 -0.00095 -0.00069 0.00001 0.00068 0.00004 -0.00029 0.00025 0.00008 -0.00017 0.00010 -0.00005 0.00148 -0.00143 0.00082 0.00060 0.00050 -0.00111 -0.00114 0.00020 -0.00018 0.00045 -0.00027 0.00023 0.00000 -0.00023 0.00029 -0.00093 0.00066 -0.00013 0.00008 -0.00130 -0.00109 0.00030 0.00049 0.00125 0.00144 0.00013 -0.00037 -0.00111 -0.00161 0.00028 0.00020 0.00016 0.00008 -0.00035 -0.00054 -0.00024 -0.00043 0.00150 0.00173 0.00826 -0.00433 -0.00008 -0.00001 -0.00026 -0.00019 -0.00007 -0.00013 0.00016 0.00010 0.00018 0.00011 0.00009 0.00003 -0.00201 -0.00131 -0.00149 -0.00079 0.00016 0.00062 -0.00041 -0.00037 0.00009 -0.00094 -0.00005 -0.00004 0.00001 0.00001 0.00002 -0.00004 0.00009 0.00002 -0.00791 0.00483 -0.00860 0.00415 -0.00005 0.00002 -0.00005 0.00001 0.00069 0.00118 -0.00112 0.00171 0.00060 -0.00001 -0.00016 0.00125 -0.00258 0.00042 -0.00057 -0.00027 -0.00085 -0.00072 -0.00020 -0.00036 -0.00036 -0.00017 0.00032 -0.00021 0.00011 -0.00013 -0.00015 -0.00045 -0.00010 -0.00009 -0.00069 0.00001 0.00069 -0.00126 0.00109 0.00018 -0.00029 -0.00022 -0.00005 0.00027 0.00054 -0.00004 -0.00050 0.00164 -0.00054 -0.00111 -0.00081 0.00004 0.00076 0.00000 -0.00031 0.00031 0.00013 -0.00026 0.00013 -0.00033 0.00146 -0.00113 0.00064 0.00050 0.00040 -0.00091 -0.00095 0.00022 -0.00016 0.00052 -0.00036 0.00026 0.00010 -0.00035 0.00031 -0.00163 0.00128 -0.00013 0.00007 -0.00127 -0.00107 0.00029 0.00047 0.00122 0.00140 0.00013 -0.00036 -0.00108 -0.00157 0.00026 0.00019 0.00022 0.00016 -0.00034 -0.00051 -0.00030 -0.00048 0.00147 0.00169 0.00807 -0.00423 -0.00007 -0.00001 -0.00025 -0.00019 -0.00007 -0.00013 0.00016 0.00010 0.00017 0.00010 0.00009 0.00003 -0.00196 -0.00128 -0.00145 -0.00077 0.00016 0.00056 -0.00035 -0.00036 0.00004 -0.00087 -0.00005 -0.00004 0.00001 0.00001 0.00002 -0.00004 0.00009 0.00002 -0.00772 0.00472 -0.00839 0.00405 -0.00004 0.00002 -0.00005 0.00001 2.39315 2.69175 2.70076 2.67080 2.65131 2.63462 1.92255 2.48136 2.70777 2.70776 2.66300 2.65511 2.60392 2.84819 2.67532 2.06136 2.67319 2.06788 2.80235 2.06505 2.07969 2.08975 2.08973 2.67731 2.06869 2.06867 1.90792 2.32738 2.04788 1.93260 2.22866 2.12193 2.05048 1.85677 2.32727 2.09914 1.87586 2.28183 2.12550 1.85163 2.23012 2.20143 2.04469 2.07728 2.16122 2.05835 2.13421 2.09063 2.05235 2.11744 2.11340 2.16507 2.08366 2.03445 1.90737 1.94929 1.94921 1.88451 1.88449 1.88675 2.11953 2.07670 2.08695 2.11150 2.08380 2.08788 2.11907 2.13595 2.02813 -0.00012 -3.14152 3.14056 -0.00084 0.00029 -3.14119 -3.14056 0.00115 -3.14152 -0.00033 -0.00090 3.14029 0.00028 -3.14145 3.14146 -0.00028 -0.00035 3.14113 -3.14156 -0.00008 0.00121 -3.14024 -3.13519 -0.00347 -0.00009 -3.14156 3.14134 -0.00013 3.14151 -0.00013 0.00013 -3.14151 -3.14139 0.00014 0.00004 3.14158 -0.00160 3.14055 3.14042 -0.00061 -3.14141 1.05776 -1.05749 -0.00025 -2.08426 2.08367 -0.00005 3.14155 3.14158 0.00000 0.00004 3.14157 -3.14150 0.00004 3.13547 0.00386 -0.00667 -3.13828 -0.00003 -3.14157 3.14155 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000639 0.000143 0.008163 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.038457e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 4 4 5 5 6 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 5 7 8 6 7 16 7 15 6 9 10 11 12 13 17 14 18 15 19 20 21 22 14 23 24 1.266 1.4238 1.4298 1.4124 1.4027 1.3942 1.0175 1.3124 1.4343 1.4327 1.4095 1.4052 1.3784 1.5076 1.4158 1.091 1.4148 1.0944 1.4828 1.0929 1.1005 1.1059 1.1059 1.417 1.0948 1.0947 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 7 6 6 7 7 2 2 6 3 3 5 2 2 3 2 2 11 5 5 13 6 6 14 8 8 15 8 8 8 20 20 21 9 9 14 10 10 13 1 1 4 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 7 8 8 7 16 16 15 6 9 9 5 10 10 3 4 4 11 12 12 13 17 17 14 18 18 15 19 19 20 21 22 21 22 22 14 23 23 13 24 24 4 11 11 109.3555 133.3489 117.2956 110.8023 127.6305 121.5673 117.5007 106.398 133.3456 120.2564 107.4478 130.7413 121.8109 105.9964 127.8073 126.1962 117.1981 119.017 123.7849 117.9346 122.2994 119.766 117.5831 121.3356 121.0814 124.0684 119.3015 116.63 109.2475 111.6575 111.6584 108.0268 108.0275 108.0902 121.4495 118.9563 119.5942 120.9656 119.3874 119.647 121.3958 122.4742 116.1299 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 7 7 8 8 5 5 8 8 5 5 7 7 7 7 16 16 6 6 16 16 15 15 7 7 2 2 9 9 2 2 6 6 3 3 5 5 2 2 12 12 2 2 2 11 11 11 5 5 17 17 6 6 18 18 8 8 19 19 9 9 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 7 7 15 15 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 6 9 6 9 3 4 3 4 11 12 11 12 5 10 5 10 2 4 2 4 2 3 1 11 3 10 3 10 13 17 13 17 14 18 14 18 15 19 15 19 20 21 22 20 21 22 14 23 14 23 13 24 13 24 1 4 1 4 10 24 10 0.0006 -180.0001 180.0138 0.013 0.0002 -180.0036 -180.0106 -0.0144 -180.0034 0.0013 0.0106 180.0153 0.0013 -180.003 179.9795 -0.0249 -0.0009 180.0028 -179.9806 0.0231 -0.0149 -180.0194 -180.0953 0.0436 -0.0012 -179.9973 179.9995 0.0034 179.9993 -0.0001 -0.0015 -180.0009 -179.9981 0.0023 -0.003 179.9974 0.0211 180.0138 180.0161 0.0088 -179.9988 60.5731 -60.5692 0.0063 -119.4219 119.4359 -0.0004 179.9999 179.999 -0.0007 0.001 180.0012 -179.9994 0.0008 180.0914 -0.0491 0.0985 -180.042 0.0007 -179.9995 180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:12,14,13,10,9,11,8,6,5,15,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24O1NNN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s2;s5;s6;s8;s8;s9;s10s13;s1s4s11;s3;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.058271 0.000000 4.728273 2.305527 0.000000 2.293850 2.457807 2.442250 0.000000 5.449231 1.429297 2.325791 3.605360 0.000000 5.759215 2.301218 1.418880 3.578676 1.442023 0.000000 3.457415 1.460658 1.410982 1.306133 2.347907 2.307191 0.000000 3.616304 1.416048 3.629931 2.882235 2.613874 3.704916 2.464333 0.000000 6.629116 2.585034 3.637275 4.946213 1.389213 2.457464 3.721452 3.351193 0.000000 7.126421 3.627560 2.545630 4.903956 2.469553 1.390842 3.669075 4.993901 2.868716 0.000000 2.382724 2.372328 4.115694 2.475926 3.766763 4.596147 2.728272 1.358140 4.671122 5.965370 0.000000 4.897280 2.491886 4.792000 4.367419 3.115034 4.485291 3.823685 1.486805 3.217122 5.574745 2.515028 0.000000 7.834094 3.785319 4.171109 5.954901 2.389353 2.771763 4.661981 4.719554 1.402699 2.443642 6.010028 4.602015 0.000000 8.045395 4.183373 3.757083 5.939033 2.784369 2.385151 4.643025 5.382950 2.447691 1.401088 6.546182 5.595062 1.399923 0.000000 1.207780 2.850625 3.729944 1.445145 4.246715 4.635356 2.371803 2.510489 5.422498 6.018504 1.477467 3.895730 6.628884 6.876416 0.000000 5.040601 3.277732 1.009154 2.786223 3.302848 2.178078 2.145561 4.541996 4.563529 2.926160 4.855433 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6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 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 1.13243 0.85923 0.97364 0.82767 1.09972 1.30965 1.00384 0.20824 0.41156 0.35538 1.15917 0.83105 0.82233 0.74835 0.96806 0.97718 1.14253 0.12824 0.12799 0.42743 1.15908 0.83118 0.81906 0.75023 0.95150 0.99730 1.18356 0.08978 0.18305 0.46344 1.15970 0.83037 0.88118 0.72376 0.91557 1.12573 0.90840 -0.13794 0.28001 0.30355 1.17429 0.81400 0.76004 0.31565 0.80819 0.94451 0.85560 -0.04808 -0.08656 0.21011 1.17432 0.81400 0.76231 0.31286 0.89826 0.86551 0.83252 -0.09766 -0.01932 0.20690 1.17441 0.81428 0.78045 0.21941 0.90509 0.79381 0.83324 -0.02817 0.22835 0.18818 1.17441 0.81406 0.77225 0.22913 0.89887 0.86762 0.79739 -0.09458 -0.15906 0.19637 1.17429 0.81405 0.74984 0.52469 0.91948 0.94196 0.79079 -0.02729 0.15017 0.24944 1.17429 0.81414 0.74709 0.52667 0.90466 0.94959 0.79812 0.02847 0.17643 0.24685 1.17430 0.81407 0.74703 0.56871 0.92878 0.91751 0.80459 0.11629 0.19066 0.25370 1.17414 0.81430 0.72222 0.73769 0.94806 0.87611 0.93344 0.24553 0.15119 0.20664 1.17436 0.81413 0.75147 0.53653 0.92245 0.93128 0.77357 0.06475 0.04869 0.24598 1.17438 0.81415 0.75532 0.51601 0.94237 0.91409 0.76492 0.12565 -0.04101 0.24138 1.17446 0.81406 0.79147 0.26544 0.87093 0.89308 0.76289 0.04827 0.21801 0.17797 0.48673 0.17545 0.51838 0.23069 0.51628 0.23547 0.51019 0.23631 0.50685 0.23753 0.50797 0.24880 0.50797 0.24881 0.51695 0.25026 0.51684 0.24761 7.5498 -3.0261 0.0027 8.1337 -106.7378 -71.8756 -89.9608 14.9986 0.0010 0.0091 -17.2131 17.6491 -0.4360 14.9986 0.0010 0.0091 160.4246 12.1544 0.0319 23.5163 -38.2839 0.0041 -11.4188 4.7625 0.0334 0.0041 -3380.0640 -911.6827 -100.1133 168.8700 0.0723 64.6992 0.0825 0.0906 0.0169 -661.6368 -558.4920 -202.3252 -0.0027 0.0345 -7.7584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:12,14,13,10,9,11,8,6,5,15,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24O1NNN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s2;s5;s6;s8;s8;s9;s10s13;s1s4s11;s3;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.120613 0.000000 4.760218 2.255362 0.000000 2.356232 2.463178 2.413980 0.000000 5.506905 1.423788 2.285865 3.604006 0.000000 5.810529 2.287228 1.402695 3.568423 1.432664 0.000000 3.511136 1.429774 1.394185 1.312413 2.328261 2.302249 0.000000 3.673680 1.412422 3.577117 2.890256 2.604410 3.687101 2.427210 0.000000 6.707040 2.601697 3.619758 4.967228 1.409501 2.464588 3.720863 3.360807 0.000000 7.188560 3.631205 2.552412 4.901712 2.479787 1.405169 3.678433 4.994281 2.883654 0.000000 2.411911 2.382138 4.071688 2.475659 3.772631 4.589287 2.698474 1.378387 4.700288 5.975812 0.000000 4.958241 2.516640 4.766829 4.396807 3.133847 4.495843 3.812995 1.507578 3.240985 5.603260 2.546336 0.000000 7.923385 3.811802 4.175046 5.983208 2.420949 2.794672 4.678069 4.740844 1.415825 2.464246 6.049713 4.638854 0.000000 8.131303 4.208528 3.771239 5.959939 2.815679 2.411873 4.665088 5.405009 2.471027 1.414780 6.582544 5.640314 1.417010 0.000000 1.266038 2.854718 3.684564 1.434253 4.243414 4.618034 2.349017 2.527526 5.444403 6.013080 1.482769 3.929757 6.658188 6.897590 0.000000 5.024438 3.226409 1.017451 2.708698 3.277114 2.178423 2.112851 4.480411 4.563790 2.952363 4.785458 5.742783 4.957411 4.319090 4.119710 0.000000 6.869627 2.971920 4.481266 5.434763 2.195547 3.468726 4.301572 3.265395 1.091017 3.974371 4.642709 2.661148 2.174542 3.452632 5.642623 5.469648 0.000000 7.652805 4.469146 2.892590 5.304049 3.475922 2.184394 4.214710 5.871492 3.978022 1.094368 6.725318 6.608923 3.459802 2.190404 6.555997 2.910708 5.068716 0.000000 2.653959 3.380631 5.164416 3.451211 4.712188 5.636572 3.790263 2.137491 5.477230 7.007318 1.092891 2.767883 6.870914 7.525844 2.201301 5.869005 5.236417 7.791239 0.000000 4.938441 3.420799 5.666225 4.899485 4.206654 5.533085 4.566724 2.139537 4.327605 6.684089 2.638993 1.100466 5.713408 6.739832 4.121164 6.601955 3.665179 7.673138 2.399531 0.000000 5.627453 2.845865 4.970131 4.899882 3.140700 4.518224 4.184945 2.174044 2.982148 5.489594 3.274151 1.105915 4.293526 5.375605 4.571391 5.959744 2.302124 6.523040 3.532341 1.785306 0.000000 5.627987 2.845853 4.970300 4.900040 3.140648 4.518318 4.185088 2.174056 2.981914 5.489662 3.274238 1.105917 4.293367 5.375573 4.571324 5.960048 2.301634 6.523155 3.532554 1.785315 1.790432 0.000000 8.861696 4.742850 5.268243 7.011184 3.412613 3.889359 5.717171 5.506102 2.168842 3.449636 6.860597 5.139309 1.094754 2.176835 7.596508 6.049064 2.487512 4.357207 7.594122 6.152273 4.693907 4.693675 0.000000 9.187498 5.301304 4.700263 6.975796 3.910285 3.407448 5.698126 6.496041 3.455068 2.172581 7.676865 6.675766 2.177394 1.094741 7.963984 5.113187 4.344226 2.517011 8.619460 7.771192 6.362713 6.362682 2.499176 0.000000 1.4014473 0.4329526 0.3314686 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= 164 165 165 165 165 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 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= 5886 NPrTT= 30723 LenC2= 5479 LenP2D= 19056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.00D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -662.861546320737 -662.074062705501 0.787483615236 -662.798558224189 -0.724495518688 -663.124897418922 -0.326339194733 -663.169979215181 -0.045081796259 -663.201734230311 -0.031755015130 -663.203888173536 -0.002153943225 -663.204269428160 -0.000381254624 -663.204304178887 -0.000034750726 -663.204305684355 -0.000001505468 -663.204332023960 -0.000026339605 -663.204331945658 0.000000078302 -663.204332183042 -0.000000237384 -663.204332237837 -0.000000054795 -663.204332260561 -0.000000022724 -663.204332262699 -0.000000002138 -663.204332262734 -0.000000000035 -663.204332262746 -0.000000000013 -663.204332262740 0.000000000006 -663.204332263 19 6.604377407679e+02 -3.391387135609e+03 1.144066743101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.97031127e+00 -1.19056721e+00 1.07645183e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.081050294 0.016762338 0.000003517 0.004614818 0.016674592 0.000001403 -0.000102344 -0.031080683 0.000070399 0.006295289 0.005807130 0.000008195 -0.016989667 0.018004598 0.000003585 -0.016454424 0.000048628 -0.000026187 0.003074230 -0.010716169 -0.000038787 0.014745710 0.006920322 -0.000006481 -0.000502092 -0.010200605 0.000000541 -0.000332636 0.006773812 0.000002119 -0.018821885 0.004369793 0.000006673 0.001037207 -0.014839636 -0.000004905 0.008012794 -0.008943347 -0.000004206 0.012662837 0.002859876 0.000004212 0.075536763 -0.009456753 -0.000007383 -0.003039674 0.006643541 -0.000016503 0.000223233 -0.002769650 0.000000676 0.001429148 0.004613904 -0.000004014 0.001150139 -0.004143071 0.000000695 -0.001518667 0.003940110 0.000000926 0.002604043 0.000262505 0.001933470 0.002601419 0.000263555 -0.001930235 0.002092122 -0.002152377 0.000000739 0.002731933 0.000357587 0.000001551 0.081050294 0.015126053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -663.212611936406 -663.212645665182 -0.000033728776 -663.212624643916 0.000021021267 -663.212679182375 -0.000054538459 -663.212681775039 -0.000002592664 -663.212682012773 -0.000000237734 -663.212682069875 -0.000000057102 -663.212682072677 -0.000000002803 -663.212682072857 -0.000000000180 -663.212682072900 -0.000000000042 -663.212682072891 0.000000000009 -663.212682073 11 6.600955622421e+02 -3.384843354655e+03 1.140928911621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.715859 -14.092947 -14.071363 -13.994531 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 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 1.13254 0.85916 0.97620 0.85680 1.05408 1.31213 1.00211 0.22936 0.43578 0.37331 1.15914 0.83105 0.82434 0.73265 0.97462 0.98791 1.14093 0.12428 0.11022 0.42248 1.15906 0.83117 0.82068 0.74386 0.96016 1.00289 1.17970 0.07088 0.19104 0.45567 1.15971 0.83036 0.88235 0.72817 0.90712 1.12483 0.91437 -0.14639 0.27701 0.30275 1.17428 0.81401 0.75840 0.32840 0.80507 0.94468 0.85822 -0.05611 -0.08345 0.21165 1.17431 0.81401 0.76204 0.31295 0.89738 0.87166 0.83326 -0.09818 -0.01668 0.20529 1.17436 0.81427 0.78119 0.20296 0.90881 0.80610 0.83842 -0.03440 0.24008 0.18547 1.17443 0.81408 0.77042 0.25416 0.89075 0.86330 0.79527 -0.08276 -0.14577 0.20322 1.17433 0.81407 0.74951 0.53848 0.91004 0.93584 0.78567 -0.02394 0.15024 0.25273 1.17432 0.81416 0.74646 0.53881 0.89503 0.94416 0.79519 0.02565 0.16965 0.24969 1.17434 0.81408 0.74917 0.57336 0.91988 0.91765 0.79316 0.11163 0.17829 0.25226 1.17416 0.81431 0.72256 0.73713 0.94775 0.86598 0.93098 0.23697 0.14922 0.20595 1.17439 0.81415 0.75161 0.54659 0.91620 0.92448 0.76915 0.06318 0.04768 0.24954 1.17441 0.81417 0.75550 0.52876 0.93808 0.90618 0.75897 0.12155 -0.03339 0.24442 1.17452 0.81411 0.78902 0.29069 0.86015 0.88013 0.75411 0.03487 0.22213 0.19173 0.48302 0.17263 0.51635 0.23660 0.51290 0.24307 0.50898 0.23952 0.50808 0.24039 0.50640 0.25261 0.50640 0.25262 0.51463 0.25433 0.51465 0.25078 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 O N N N C C C C C C C C C C C H H H H H H H H H -0.231463 -0.307619 -0.415111 0.019725 0.244850 0.243965 0.082754 0.462899 -0.286948 -0.353131 -0.483823 -0.785017 -0.256974 -0.208659 -0.011459 0.344343 0.247050 0.244023 0.251497 0.251527 0.240989 0.240977 0.231041 0.234564 0.00000 3.20084881e+00 -1.22053430e+00 -6.53232621e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1357 -3.1023 -0.0017 8.7072 -109.0022 -72.1597 -90.2410 15.3095 0.0100 0.0002 -18.5345 18.3079 0.2266 15.3095 0.0100 0.0002 177.9465 11.2149 0.0292 24.1128 -41.3090 -0.0375 -11.0705 4.7380 0.0131 0.0153 -3472.0621 -920.0124 -100.8146 185.3335 0.2580 68.8929 0.0038 0.0846 -0.0238 -668.2805 -569.0501 -202.5178 -0.0454 0.0270 -5.7047 0 -663.2126821 4.456E-9 3.109E-4 -13.7799656,13.6114834,0.1684822,11.382271,0.007402,0.0001645 C01 [X(C11H9N3O1)] 3.2008488 -1.2205343 -0.0006532 @ 0.000177652 -0.000173328 -0.000121182 -0.000414165 0.000534262 -0.000002474 -0.000302780 0.000673019 0.000016127 -0.000901469 -0.000246023 -0.000076151 0.000693101 -0.000351018 0.000002714 0.000138206 -0.000050789 -0.000002019 0.000993857 -0.000480144 -0.000032525 -0.000826045 -0.000713845 -0.000007656 -0.000119334 0.000113475 -0.000001775 -0.000017544 -0.000097776 0.000003458 0.000600705 -0.000497652 -0.000099671 0.000090602 0.000616662 0.000016151 0.000033279 0.000086885 0.000000049 -0.000164876 -0.000078552 0.000000102 0.000308279 0.000735949 0.000319486 0.000001666 -0.000061874 -0.000008049 -0.000010396 0.000129143 0.000000524 -0.000039211 -0.000037717 0.000000418 -0.000125046 0.000187669 -0.000004807 0.000051665 -0.000163396 -0.000001384 -0.000079064 -0.000089124 -0.000008549 -0.000086365 -0.000084307 0.000007859 0.000020724 0.000069089 -0.000000093 -0.000023441 -0.000020607 -0.000000555 190.13719999999995 AuxInfo=1/0/N:12,14,13,10,9,11,8,6,5,15,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24O1NNN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s2;s5;s6;s8;s8;s9;s10s13;s1s4s11;s3;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000292037 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:12,14,13,10,9,11,8,6,5,15,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24O1NNN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s2;s5;s6;s8;s8;s9;s10s13;s1s4s11;s3;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7280.inp" -scrdir="/scratch/" chk=000292037-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000992 0.000311 0.004927 0.001297 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.654373e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.6061985449 168 396 168 52 52 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 0 190.13719999999995 AuxInfo=1/0/N:12,14,13,10,9,11,8,6,5,15,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24O1NNN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s2;s5;s6;s8;s8;s9;s10s13;s1s4s11;s3;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.120613 0.000000 4.760218 2.255362 0.000000 2.356232 2.463178 2.413980 0.000000 5.506905 1.423787 2.285865 3.604006 0.000000 5.810529 2.287227 1.402695 3.568422 1.432664 0.000000 3.511136 1.429774 1.394184 1.312414 2.328260 2.302249 0.000000 3.673681 1.412422 3.577118 2.890257 2.604410 3.687101 2.427210 0.000000 6.707040 2.601697 3.619758 4.967228 1.409501 2.464588 3.720862 3.360807 0.000000 7.188559 3.631204 2.552412 4.901711 2.479787 1.405169 3.678432 4.994281 2.883654 0.000000 2.411911 2.382138 4.071688 2.475659 3.772631 4.589286 2.698474 1.378387 4.700288 5.975811 0.000000 4.958242 2.516640 4.766829 4.396807 3.133848 4.495843 3.812996 1.507578 3.240986 5.603260 2.546336 0.000000 7.923385 3.811802 4.175046 5.983208 2.420948 2.794672 4.678068 4.740843 1.415825 2.464246 6.049713 4.638854 0.000000 8.131303 4.208528 3.771239 5.959940 2.815680 2.411874 4.665088 5.405009 2.471027 1.414781 6.582544 5.640315 1.417009 0.000000 1.266038 2.854718 3.684564 1.434254 4.243414 4.618034 2.349018 2.527527 5.444403 6.013080 1.482769 3.929757 6.658188 6.897590 0.000000 5.024438 3.226409 1.017451 2.708697 3.277114 2.178423 2.112851 4.480411 4.563790 2.952362 4.785457 5.742783 4.957410 4.319090 4.119710 0.000000 6.869627 2.971920 4.481267 5.434763 2.195548 3.468727 4.301572 3.265395 1.091017 3.974371 4.642709 2.661148 2.174542 3.452633 5.642623 5.469648 0.000000 7.652804 4.469145 2.892590 5.304048 3.475922 2.184393 4.214709 5.871492 3.978022 1.094368 6.725317 6.608922 3.459802 2.190404 6.555997 2.910708 5.068715 0.000000 2.653960 3.380631 5.164416 3.451211 4.712188 5.636572 3.790263 2.137491 5.477230 7.007318 1.092891 2.767882 6.870913 7.525844 2.201301 5.869005 5.236417 7.791238 0.000000 4.938441 3.420800 5.666225 4.899485 4.206653 5.533085 4.566724 2.139537 4.327605 6.684089 2.638992 1.100466 5.713408 6.739832 4.121164 6.601955 3.665178 7.673137 2.399530 0.000000 5.627453 2.845866 4.970132 4.899882 3.140700 4.518224 4.184945 2.174044 2.982149 5.489594 3.274151 1.105916 4.293527 5.375606 4.571391 5.959744 2.302124 6.523040 3.532341 1.785306 0.000000 5.627987 2.845852 4.970300 4.900040 3.140647 4.518318 4.185088 2.174055 2.981914 5.489661 3.274238 1.105916 4.293366 5.375573 4.571323 5.960048 2.301633 6.523154 3.532554 1.785315 1.790432 0.000000 8.861696 4.742850 5.268243 7.011184 3.412613 3.889359 5.717170 5.506102 2.168841 3.449636 6.860596 5.139309 1.094754 2.176835 7.596508 6.049064 2.487513 4.357207 7.594121 6.152273 4.693907 4.693674 0.000000 9.187498 5.301303 4.700263 6.975796 3.910285 3.407448 5.698125 6.496041 3.455068 2.172581 7.676864 6.675766 2.177394 1.094740 7.963984 5.113187 4.344227 2.517010 8.619460 7.771192 6.362713 6.362682 2.499176 0.000000 C11H9N3O 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 0 190.13719999999995 AuxInfo=1/0/N:12,14,13,10,9,11,8,6,5,15,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:24O1NNN2C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2;s3s5;s2s3s4;s2;s5;s6;s8;s8;s9;s10s13;s1s4s11;s3;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4014471 0.4329526 0.3314686 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= 5886 NPrTT= 30723 LenC2= 5479 LenP2D= 19056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.00D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -662.875550885908 -662.031197315309 0.844353570599 -662.816596772470 -0.785399457161 -663.136862249337 -0.320265476867 -663.175473699204 -0.038611449867 -663.209879826463 -0.034406127259 -663.212308823159 -0.002428996695 -663.212621522151 -0.000312698992 -663.212672188743 -0.000050666592 -663.212673814106 -0.000001625363 -663.212683179087 -0.000009364981 -663.212682971973 0.000000207114 -663.212683338812 -0.000000366839 -663.212683393541 -0.000000054728 -663.212683426540 -0.000000032999 -663.212683429497 -0.000000002957 -663.212683429555 -0.000000000058 -663.212683429554 0.000000000001 -663.212683429536 0.000000000018 -663.212683430 19 6.600955574705e+02 -3.384843344927e+03 1.140928905482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190878. 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= 14196 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= 8.04D-15 1.33D-09 XBig12= 8.64D+02 2.31D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.04D-15 1.33D-09 XBig12= 2.66D+02 3.96D+00. 72 vectors produced by pass 2 Test12= 8.04D-15 1.33D-09 XBig12= 1.25D+00 1.05D-01. 72 vectors produced by pass 3 Test12= 8.04D-15 1.33D-09 XBig12= 1.37D-03 5.82D-03. 60 vectors produced by pass 4 Test12= 8.04D-15 1.33D-09 XBig12= 4.72D-07 7.40D-05. 14 vectors produced by pass 5 Test12= 8.04D-15 1.33D-09 XBig12= 4.62D-11 7.02D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.33D-09 XBig12= 4.50D-15 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.467 -6.929 140.194 0.015 -0.006 58.878 565.555 -45.645 285.554 0.069 -0.027 90.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1086.600S 2018-04-10T11:55:57.000+02:00 -18.71586 -14.09295 -14.07136 -13.99453 -10.03064 -9.98788 -9.98551 -9.98137 -9.98111 -9.93838 -9.93635 -9.93080 -9.92885 -9.92701 -9.91555 -0.98798 -0.92275 -0.88418 -0.84828 -0.79397 -0.75451 -0.70751 -0.69751 -0.66854 -0.63157 -0.59700 -0.59126 -0.55481 -0.51382 -0.51146 -0.48820 -0.48006 -0.45322 -0.43022 -0.42615 -0.42294 -0.40401 -0.39871 -0.38392 -0.37675 -0.36293 -0.35293 -0.33843 -0.33502 -0.33044 -0.32619 -0.27006 -0.25743 -0.22927 -0.22303 -0.19448 -0.18351 -0.07730 -0.06197 -0.03917 -0.03005 0.04082 0.05708 0.07196 0.07303 0.08298 0.09228 0.10706 0.10962 0.11285 0.13030 0.13501 0.13903 0.14730 0.14847 0.16982 0.17086 0.19652 0.20348 0.21532 0.21589 0.22086 0.23646 0.23687 0.25075 0.26166 0.26421 0.26780 0.29041 0.31096 0.31183 0.31756 0.32000 0.32972 0.34438 0.35166 0.35452 0.35460 0.35950 0.36697 0.37329 0.38693 0.40388 0.40466 0.40958 0.41065 0.41641 0.43275 0.43645 0.45613 0.48166 0.48618 0.49735 0.54359 0.54807 0.56180 0.56834 0.57757 0.59506 0.60188 0.61426 0.61870 0.64619 0.67000 0.68482 0.70127 0.71275 0.78424 0.79058 0.79358 0.81648 0.82430 0.85374 0.88769 0.90129 0.90261 0.91867 0.95503 0.95688 0.98837 0.99307 1.03072 1.04109 1.05937 1.06252 1.09328 1.12444 1.13669 1.17900 1.19349 1.24116 1.30047 1.33560 1.40115 1.42813 1.45313 1.49532 1.72606 22.26029 22.38270 22.42971 22.50268 22.52270 22.55755 22.60144 22.62478 22.64791 22.69372 22.75058 31.45160 31.50137 31.54281 41.58886 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 O N N N C C C C C C C C C C C H H H H H H H H H -0.231462 -0.307621 -0.415110 0.019725 0.244848 0.243964 0.082749 0.462902 -0.286942 -0.353130 -0.483825 -0.785020 -0.256975 -0.208659 -0.011458 0.344343 0.247050 0.244023 0.251498 0.251527 0.240990 0.240978 0.231041 0.234564 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 O N N N C C C C C C C C C C C -0.231462 -0.307621 -0.070767 0.019725 0.244848 0.243964 0.082749 0.462902 -0.039892 -0.109108 -0.232327 -0.051525 -0.025934 0.025904 -0.011458 0.00000 -3.20340489e+00 1.21380043e+00 -6.52430844e-04 2.49467488e+02 -6.92873771e+00 1.40194247e+02 1.46148073e-02 -6.45508434e-03 5.88784365e+01 -4.4527 0.0005 0.0007 0.0007 9.5336 10.2281 60.9202 105.9620 166.0644 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 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 60.8909 105.9012 166.0622 203.6337 207.1687 253.0894 276.0428 304.1690 331.7139 366.5965 428.9237 433.2823 520.1370 539.5086 549.0597 570.5571 575.8000 589.9969 603.2459 682.1459 686.6579 732.8690 733.6994 745.4615 751.2432 843.8174 850.3130 874.4436 912.6119 927.2324 960.0431 974.0388 1012.3341 1027.0221 1052.7711 1065.1216 1117.7108 1152.3829 1176.0499 1204.5333 1235.4577 1249.0725 1298.0288 1309.3667 1353.1590 1398.6890 1407.3600 1422.5084 1468.6818 1468.8898 1473.0286 1486.3730 1546.5229 1603.8740 1620.6259 1631.4753 1658.6776 2982.7174 3062.7318 3115.9552 3141.8204 3154.3332 3171.3039 3180.9068 3199.1374 3620.2121 5.6425 3.8314 4.8303 5.4615 4.9482 1.0917 4.6989 3.1793 5.8045 7.5597 6.9290 3.2454 5.8302 3.8086 7.0814 1.8987 1.6710 7.3866 4.4421 5.1530 5.7077 6.8980 3.6929 3.9485 1.5105 5.7223 1.3948 1.4507 5.4938 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