Gaussian 09 GINC-KIMIK2073 CBGUSER 000279590 EM64L-G09RevD.01 22-Mar-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 224.17329999999987 0 1 AuxInfo=1/0/N:10,14,9,11,8,12,13,16,17,15,6,7,18,4,5,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s5;s2;s4;s6;s8s9;s6;s7;s7;s11;s3s14;s12;s13;s1s16s17;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20544.inp" -scrdir="/scratch/" chk=000279590.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 000279590 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 30 4 7 19 5 15 5 8 6 9 11 12 13 10 20 10 21 22 14 23 16 24 17 25 15 26 27 18 28 18 29 1.3762 0.9877 1.3958 1.4304 1.0247 1.3896 1.3283 1.4597 1.3923 1.4218 1.4233 1.4347 1.4139 1.4059 1.4134 1.0876 1.3765 1.0859 1.0914 1.37 1.0898 1.3888 1.0904 1.3958 1.0913 1.4347 1.0873 1.0963 1.4071 1.0889 1.4007 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 18 4 4 7 5 2 2 5 3 3 4 5 5 9 2 2 12 4 4 10 6 6 10 8 8 9 6 6 14 7 7 16 7 7 17 11 11 15 3 3 14 12 12 18 13 13 18 1 1 16 1 2 2 2 3 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 7 19 19 15 5 8 8 4 6 6 9 11 11 12 13 13 10 20 20 10 21 21 9 22 22 14 23 23 16 24 24 17 25 25 15 26 26 14 27 27 18 28 28 18 29 29 16 17 17 111.9958 125.0701 118.0633 116.8012 118.6146 117.8234 123.4532 118.705 118.8283 121.9687 119.2029 120.038 117.5441 122.4178 117.921 121.5984 120.4318 120.7397 120.6976 118.545 119.6749 119.1909 121.1335 121.6217 118.1406 120.2376 119.9177 118.6637 121.4185 120.016 120.0721 119.9111 120.0031 120.1745 119.8203 118.8912 121.8972 119.2115 123.0625 117.1124 119.8251 118.6559 121.7569 119.5865 118.6702 120.2346 121.0936 114.9985 122.7855 122.216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 30 30 7 7 19 19 4 4 19 19 15 15 5 5 2 2 8 8 2 2 5 5 3 3 4 4 5 5 11 11 5 5 9 9 2 2 13 13 2 2 12 12 4 4 20 20 6 6 21 21 6 6 23 23 7 7 24 24 7 7 25 25 11 11 26 26 12 12 28 28 13 13 29 29 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 4 4 4 4 7 7 7 7 5 5 15 15 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 16 17 5 8 5 8 12 13 12 13 4 6 14 27 3 6 3 6 10 20 10 20 9 11 9 11 10 21 10 21 14 23 14 23 16 24 16 24 17 25 17 25 9 22 9 22 8 22 8 22 15 26 15 26 18 28 18 28 18 29 18 29 3 27 3 27 1 17 1 17 1 16 1 16 -179.6527 0.262 -170.1225 11.4561 6.8338 -171.5876 -138.1974 44.3353 44.8117 -132.6557 179.7653 -0.3314 0.05 -179.9819 0.0313 -179.8746 178.5297 -1.3763 179.8235 1.376 1.4153 -177.0323 -179.5263 0.3847 0.3766 -179.7124 0.6061 -179.7087 -179.3004 0.3848 -0.159 179.9137 179.7497 -0.1776 -177.8027 2.505 -0.3045 -179.9968 178.3117 -1.1564 0.9071 -178.5609 -0.4417 179.7252 178.0387 -1.7944 -0.5982 179.2315 179.723 -0.4474 -0.1021 179.9764 179.8231 -0.0984 -0.383 179.9274 179.3097 -0.3798 -0.7947 179.6629 178.6752 -0.8672 0.1664 -179.8009 -179.9099 0.1227 -179.5919 0.4928 0.1045 -179.8107 -179.8094 0.0992 -0.2711 179.6375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7719 LenP2D= 25713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.33D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.01252 0.01586 0.01667 0.01752 0.01761 0.01811 0.01871 0.01918 0.01926 0.01986 0.02006 0.02010 0.02033 0.02039 0.02065 0.02074 0.02090 0.02103 0.02108 0.02119 0.02126 0.02147 0.02211 0.02251 0.02426 0.02736 0.13063 0.15908 0.15991 0.15999 0.15999 0.16000 0.16000 0.16004 0.16011 0.16050 0.16082 0.16789 0.21921 0.21985 0.22071 0.22650 0.23003 0.23249 0.23508 0.24105 0.24688 0.25071 0.25091 0.25601 0.31754 0.34076 0.34649 0.34702 0.34788 0.34842 0.34964 0.35124 0.35224 0.35302 0.35342 0.36433 0.37686 0.39042 0.39723 0.40359 0.41033 0.41313 0.42242 0.43188 0.43283 0.43999 0.44738 0.45531 0.45906 0.46107 0.48019 0.48908 0.49300 0.49967 0.50256 0.52655 0.57209 RFO step: Lambda=-2.04066363D-07. 1 2 3 0.00128063 0.00000115 0.00000000 0.00000079 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.66347 1.86898 2.62619 2.67148 1.95027 2.61430 2.54592 2.75384 2.66729 2.72725 2.70463 2.70955 2.69391 2.68545 2.69389 2.06356 2.64365 2.06999 2.07134 2.64142 2.07169 2.65540 2.07178 2.66737 2.06465 2.70198 2.06795 2.07105 2.67231 2.06699 2.67160 2.07495 1.93289 2.28577 1.93802 2.05888 2.06772 1.99958 2.21999 2.06290 2.03720 2.14403 2.10189 2.08684 2.03750 2.15883 2.05698 2.16067 2.06437 2.10264 2.10478 2.07500 2.07841 2.09085 2.11387 2.13325 2.06274 2.08719 2.09472 2.08001 2.10845 2.11658 2.08140 2.08519 2.10422 2.10173 2.07607 2.07716 2.11784 2.08817 2.14514 2.03422 2.10382 2.09044 2.11489 2.07779 2.09964 2.08266 2.10077 2.04034 2.15194 2.09089 -3.13538 0.00154 -3.02326 0.15989 0.08258 -3.01745 -2.72422 0.47027 0.45515 -2.63354 -3.14111 -0.01164 -0.00032 3.13911 -0.00249 -3.13228 3.10154 -0.02824 3.12216 0.02291 0.02345 -3.07580 -3.11954 0.01547 0.00950 -3.13868 0.01435 -3.13788 -3.12018 0.01078 -0.00754 3.13792 3.12717 -0.01056 -3.09882 0.05000 -0.00715 -3.14151 3.10663 0.01765 0.01815 -3.07083 0.00030 -3.13730 3.10027 -0.03733 -0.01968 3.11786 3.13269 -0.01295 -0.00329 -3.14091 3.13438 -0.00324 -0.01097 -3.14100 3.12337 -0.00665 -0.01111 -3.13672 3.07863 -0.04698 0.00774 -3.13161 -3.13776 0.00608 -3.12785 0.01824 0.00242 -3.13468 3.13906 -0.00733 -0.01868 3.11812 0.00004 0.00000 -0.00005 -0.00001 0.00005 0.00005 0.00000 -0.00011 0.00011 0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00008 0.00001 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00006 0.00002 -0.00004 0.00002 -0.00004 -0.00001 0.00002 -0.00002 -0.00006 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00010 0.00019 -0.00015 0.00003 -0.00007 -0.00025 0.00004 0.00000 0.00008 0.00007 0.00000 -0.00006 0.00014 0.00006 0.00013 0.00006 0.00002 0.00005 0.00004 0.00006 0.00004 0.00008 0.00005 0.00016 0.00004 0.00002 0.00014 0.00004 0.00008 0.00008 0.00007 -0.00028 0.00025 0.00000 -0.00014 0.00000 -0.00008 0.00009 -0.00012 0.00012 -0.00001 0.00006 -0.00001 -0.00005 0.00007 -0.00016 0.00009 -0.00002 -0.00005 0.00008 -0.00006 -0.00005 0.00011 -0.00006 -0.00003 0.00009 -0.00005 -0.00009 0.00015 -0.00006 -0.00002 0.00008 -0.00001 -0.00004 0.00007 -0.00003 0.00012 -0.00009 0.00011 0.00004 -0.00015 0.00004 0.00005 -0.00009 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00006 -0.00002 0.00001 0.00031 0.00000 -0.00040 -0.00071 0.00078 0.00073 0.00154 0.00149 0.00035 0.00028 -0.00046 0.00033 -0.00006 0.00001 0.00022 0.00029 0.00012 0.00002 -0.00020 -0.00031 -0.00009 -0.00004 -0.00017 -0.00012 -0.00005 0.00014 -0.00010 0.00009 -0.00003 -0.00013 0.00003 -0.00008 0.00016 0.00011 0.00020 0.00015 -0.00005 -0.00039 -0.00010 -0.00044 -0.00001 0.00000 0.00009 0.00010 0.00014 0.00013 -0.00005 -0.00006 -0.00013 -0.00022 -0.00003 -0.00012 -0.00012 -0.00003 -0.00008 0.00002 -0.00008 0.00001 0.00025 0.00034 0.00039 -0.00043 0.00048 -0.00034 -0.00004 -0.00006 -0.00012 -0.00015 0.00013 0.00016 0.00005 0.00007 0.00004 0.00001 -0.00004 -0.00006 0.00016 0.00019 -0.00001 0.00001 0.00018 -0.00002 -0.00006 0.00004 0.00012 -0.00003 -0.00015 -0.00002 0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00011 -0.00004 0.00004 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00001 -0.00030 0.00024 -0.00028 -0.00002 0.00000 0.00018 -0.00004 -0.00015 -0.00001 -0.00011 0.00012 -0.00004 0.00010 -0.00005 -0.00021 0.00029 -0.00007 0.00005 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0.00011 0.00012 -0.00009 -0.00002 0.00004 0.00017 0.00004 0.00002 0.00004 0.00003 -0.00006 0.00000 0.00012 0.00001 0.00015 0.00003 0.00003 0.00011 0.00006 0.00004 0.00009 -0.00023 -0.00004 -0.00003 -0.00002 -0.00014 0.00018 -0.00013 -0.00006 -0.00012 0.00001 0.00011 0.00002 0.00009 -0.00011 -0.00014 0.00014 0.00001 0.00002 -0.00012 0.00009 -0.00007 -0.00004 0.00010 -0.00002 -0.00005 0.00007 -0.00008 -0.00014 0.00021 0.00001 -0.00010 0.00009 -0.00005 0.00020 -0.00014 -0.00005 0.00026 -0.00021 0.00016 0.00012 -0.00028 0.00005 0.00013 -0.00018 0.00009 -0.00013 0.00004 -0.00001 0.00013 -0.00012 -0.00017 -0.00012 0.00225 0.00255 -0.00080 -0.00050 -0.00102 -0.00124 0.00221 0.00199 0.00074 0.00049 -0.00112 0.00108 0.00042 0.00067 0.00015 0.00040 -0.00047 -0.00050 -0.00018 -0.00020 -0.00014 0.00006 -0.00040 -0.00021 0.00017 0.00004 -0.00004 -0.00017 0.00001 -0.00021 0.00021 -0.00001 0.00020 0.00029 0.00041 0.00050 -0.00014 -0.00027 -0.00035 -0.00049 -0.00006 -0.00001 -0.00004 0.00001 0.00006 0.00002 0.00019 0.00015 -0.00058 -0.00031 -0.00036 -0.00008 -0.00016 -0.00004 -0.00026 -0.00013 0.00005 0.00010 0.00019 0.00024 0.00119 -0.00110 0.00091 -0.00137 -0.00010 -0.00015 -0.00022 -0.00026 0.00015 0.00020 0.00010 0.00015 2.66347 1.86896 2.62605 2.67161 1.95029 2.61452 2.54585 2.75359 2.66751 2.72724 2.70466 2.70966 2.69403 2.68536 2.69387 2.06360 2.64382 2.07003 2.07136 2.64145 2.07172 2.65534 2.07178 2.66749 2.06465 2.70213 2.06798 2.07108 2.67243 2.06705 2.67164 2.07503 1.93266 2.28573 1.93799 2.05886 2.06758 1.99976 2.21987 2.06284 2.03707 2.14404 2.10200 2.08686 2.03759 2.15872 2.05684 2.16080 2.06439 2.10267 2.10467 2.07509 2.07835 2.09081 2.11397 2.13323 2.06269 2.08726 2.09465 2.07987 2.10866 2.11659 2.08129 2.08528 2.10417 2.10192 2.07592 2.07712 2.11810 2.08796 2.14530 2.03434 2.10355 2.09049 2.11502 2.07761 2.09974 2.08253 2.10080 2.04033 2.15207 2.09077 -3.13555 0.00142 -3.02100 0.16244 0.08178 -3.01796 -2.72524 0.46904 0.45736 -2.63155 -3.14037 -0.01115 -0.00143 3.14020 -0.00207 -3.13161 3.10170 -0.02784 3.12169 0.02241 0.02328 -3.07600 -3.11968 0.01552 0.00910 -3.13889 0.01452 -3.13784 -3.12022 0.01062 -0.00753 3.13770 3.12738 -0.01057 -3.09862 0.05029 -0.00674 -3.14101 3.10649 0.01738 0.01779 -3.07132 0.00025 -3.13731 3.10023 -0.03732 -0.01962 3.11788 3.13288 -0.01280 -0.00387 -3.14121 3.13402 -0.00332 -0.01114 -3.14104 3.12312 -0.00679 -0.01106 -3.13662 3.07882 -0.04674 0.00893 -3.13271 -3.13685 0.00471 -3.12795 0.01809 0.00220 -3.13494 3.13921 -0.00713 -0.01858 3.11827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000023 0.005642 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.299836e-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 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 30 4 7 19 5 15 5 8 6 9 11 12 13 10 20 10 21 22 14 23 16 24 17 25 15 26 27 18 28 18 29 1.4094 0.989 1.3897 1.4137 1.032 1.3834 1.3472 1.4573 1.4115 1.4432 1.4312 1.4338 1.4256 1.4211 1.4255 1.092 1.399 1.0954 1.0961 1.3978 1.0963 1.4052 1.0963 1.4115 1.0926 1.4298 1.0943 1.096 1.4141 1.0938 1.4137 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 18 4 4 7 5 2 2 5 3 3 4 5 5 9 2 2 12 4 4 10 6 6 10 8 8 9 6 6 14 7 7 16 7 7 17 11 11 15 3 3 14 12 12 18 13 13 18 1 1 16 1 2 2 2 3 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 7 19 19 15 5 8 8 4 6 6 9 11 11 12 13 13 10 20 20 10 21 21 9 22 22 14 23 23 16 24 24 17 25 25 15 26 26 14 27 27 18 28 28 18 29 29 16 17 17 110.7462 130.9649 111.0405 117.9654 118.4714 114.5677 127.1962 118.1955 116.7229 122.8441 120.4293 119.567 116.7399 123.692 117.856 123.7971 118.28 120.4726 120.5953 118.8886 119.0844 119.797 121.1158 122.2263 118.1863 119.587 120.0187 119.1757 120.8053 121.271 119.2552 119.4725 120.5629 120.42 118.9498 119.0127 121.3435 119.6434 122.9074 116.5523 120.5402 119.7735 121.1745 119.0488 120.3007 119.3278 120.3651 116.903 123.2972 119.7993 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 30 30 7 7 19 19 4 4 19 19 15 15 5 5 2 2 8 8 2 2 5 5 3 3 4 4 5 5 11 11 5 5 9 9 2 2 13 13 2 2 12 12 4 4 20 20 6 6 21 21 6 6 23 23 7 7 24 24 7 7 25 25 11 11 26 26 12 12 28 28 13 13 29 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 18 18 4 4 4 4 7 7 7 7 5 5 15 15 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 16 17 5 8 5 8 12 13 12 13 4 6 14 27 3 6 3 6 10 20 10 20 9 11 9 11 10 21 10 21 14 23 14 23 16 24 16 24 17 25 17 25 9 22 9 22 8 22 8 22 15 26 15 26 18 28 18 28 18 29 18 29 3 27 3 27 1 17 1 17 1 16 1 -179.6441 0.0885 -173.2199 9.1612 4.7317 -172.8873 -156.0865 26.9446 26.0782 -150.8907 -179.9724 -0.6666 -0.0181 179.8579 -0.1428 -179.4663 177.7053 -1.6183 178.8866 1.3125 1.3437 -176.2304 -178.7366 0.8861 0.5443 -179.833 0.822 -179.7872 -178.773 0.6178 -0.4318 179.7894 179.1738 -0.605 -177.5494 2.8648 -0.4095 -179.9953 177.9966 1.0112 1.0397 -175.9457 0.0174 -179.7538 177.6325 -2.1387 -1.1277 178.6404 179.4898 -0.7421 -0.1885 -179.9606 179.5867 -0.1855 -0.6287 -179.966 178.9562 -0.3811 -0.6367 -179.7211 176.3925 -2.6919 0.4434 -179.4278 -179.7805 0.3483 -179.2127 1.0449 0.1386 -179.6038 179.8551 -0.4198 -1.0701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,14,9,11,8,12,13,16,17,15,6,7,18,4,5,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s5;s2;s4;s6;s8s9;s6;s7;s7;s11;s3s14;s12;s13;s1s16s17;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.573331 0.000000 8.313066 2.781301 0.000000 6.520241 1.395798 2.453123 0.000000 7.901725 2.445627 1.389553 1.459740 0.000000 8.968402 3.741140 2.458584 2.485520 1.421848 0.000000 4.145009 1.430400 4.194702 2.507717 3.797281 4.985069 0.000000 6.460937 2.455469 3.711734 1.392297 2.453905 2.822412 2.994262 0.000000 8.883132 4.241936 3.748289 2.846856 2.464449 1.423307 5.222156 2.435663 0.000000 7.739036 3.738947 4.206049 2.438805 2.816769 2.420838 4.403624 1.413369 1.376501 0.000000 10.288414 4.888141 2.822553 3.782794 2.442667 1.434690 6.225454 4.256465 2.504703 3.748753 0.000000 3.623320 2.437008 5.022323 3.656673 4.841999 6.093484 1.413856 4.171626 6.392581 5.574213 7.271675 0.000000 3.687801 2.475864 5.053157 3.097927 4.445683 5.429145 1.405883 3.120990 5.406796 4.417215 6.739803 2.447264 0.000000 10.585390 5.039423 2.429351 4.236213 2.776482 2.428180 6.451511 5.056447 3.742660 4.848665 1.370044 7.371866 7.129618 0.000000 9.629247 4.109559 1.328266 3.664392 2.337309 2.778786 5.520602 4.790783 4.200992 4.994555 2.415482 6.315882 6.344473 1.434656 0.000000 2.347456 3.714923 6.373338 4.859548 6.135047 7.336578 2.427421 5.144083 7.497208 6.533444 8.569088 1.388824 2.820725 8.720327 7.673386 0.000000 2.437992 3.745767 6.404918 4.455912 5.830988 6.796203 2.426350 4.331668 6.674035 5.573699 8.125519 2.820056 1.395774 8.522201 7.704635 2.458336 0.000000 1.376229 4.200340 6.945114 5.158406 6.528884 7.616980 2.770887 5.185371 7.596501 6.510236 8.923350 2.404776 2.405464 9.209535 8.263983 1.407077 1.400740 0.000000 6.066656 1.024698 2.376891 2.084224 2.591456 4.004882 2.101864 3.353090 4.788621 4.520405 4.923018 2.702104 3.265975 4.791721 3.646958 4.039669 4.445291 4.727110 0.000000 5.609792 2.726759 4.606715 2.160453 3.452665 3.908888 2.712384 1.087630 3.401931 2.156310 5.343131 3.786481 2.581983 6.123567 5.768983 4.527201 3.572982 4.414348 3.733227 0.000000 9.851523 5.327776 4.624299 3.932760 3.442102 2.170872 6.288228 3.424452 1.085925 2.149346 2.734753 7.458750 6.401141 4.095857 4.850671 8.539199 7.629390 8.592438 5.856038 4.298709 0.000000 7.925490 4.606993 5.297019 3.410259 3.907947 3.416296 5.040278 2.154944 2.144520 1.091391 4.644146 6.168377 4.848085 5.831843 6.067184 6.971659 5.827501 6.801228 5.467702 2.448027 2.487617 0.000000 11.140526 5.858835 3.912305 4.658551 3.428244 2.178539 7.147573 4.893777 2.731497 4.099278 1.089825 8.228622 7.565816 2.149746 3.420955 9.498595 8.932168 9.790209 5.969291 5.958658 2.509884 4.815511 0.000000 4.496954 2.649883 4.825439 3.878105 4.849480 6.143714 2.175523 4.586432 6.598831 5.932656 7.203510 1.090375 3.433487 7.168532 6.042517 2.151283 3.910373 3.398486 2.589356 4.372544 7.662291 6.613669 8.192084 0.000000 4.586766 2.717909 4.884361 2.902596 4.130976 4.929209 2.170201 2.753361 4.806113 3.857449 6.228695 3.436204 1.091301 6.725061 6.096905 3.911853 2.157325 3.398256 3.558678 2.377851 5.739038 4.262942 6.979002 4.334800 0.000000 11.633639 6.084101 3.389486 5.321882 3.862355 3.430845 7.500703 6.128999 4.650883 5.840877 2.152575 8.384885 8.189442 1.087324 2.182457 9.741948 9.580513 10.258912 5.764610 7.201201 4.832064 6.780587 2.512702 8.130143 7.772873 0.000000 10.079344 4.709986 2.072095 4.524617 3.322364 3.875071 6.067769 5.748670 5.296984 6.057193 3.406571 6.713398 6.972984 2.196532 1.096341 8.058099 8.285168 8.740865 4.046778 6.673993 5.934853 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4.556500 5.935704 7.009659 2.460023 4.545506 6.969705 5.868963 8.311498 2.814579 1.411509 8.624337 7.720024 2.446532 0.000000 1.409450 4.259113 6.825254 5.311496 6.610770 7.824868 2.847427 5.542210 7.953361 6.932320 9.052545 2.438803 2.450443 9.194616 8.138500 1.414128 1.413748 0.000000 6.166337 1.032039 2.084844 2.006561 2.395499 3.836767 2.105223 3.342439 4.677312 4.461374 4.694342 2.632183 3.366379 4.517325 3.364320 4.015394 4.532893 4.794432 0.000000 6.121606 2.812473 4.592224 2.180286 3.463463 3.945810 2.967900 1.091987 3.443968 2.174559 5.377890 4.266257 2.649375 6.154732 5.782797 5.067248 3.799465 4.875476 3.795802 0.000000 10.329342 5.366965 4.666466 3.982886 3.476980 2.192356 6.450527 3.467315 1.095390 2.177328 2.781555 7.701158 6.630529 4.168650 4.911712 8.875630 7.963922 8.992236 5.747454 4.345411 0.000000 8.548766 4.670691 5.301152 3.440137 3.919498 3.435767 5.277724 2.170192 2.161654 1.096105 4.679800 6.600305 5.037399 5.880818 6.098894 7.514212 6.181826 7.332400 5.440488 2.471109 2.506294 0.000000 11.399834 5.839167 3.937456 4.696258 3.449159 2.188673 7.191209 4.951030 2.772089 4.158339 1.096292 8.223338 7.773047 2.173745 3.441165 9.564659 9.183236 9.996131 5.760308 6.022360 2.577080 4.881845 0.000000 4.571138 2.638813 4.392516 3.967910 4.730208 6.133028 2.182142 4.936044 6.790358 6.268686 7.034554 1.096340 3.437486 6.791288 5.539335 2.166195 3.910892 3.430152 2.436030 4.893944 7.874887 7.066452 8.089986 0.000000 4.642472 2.770496 5.071026 2.953560 4.311371 5.159952 2.187565 2.684304 4.979651 3.895054 6.504503 3.441536 1.092563 7.016417 6.355301 3.919777 2.163100 3.431480 3.721216 2.083729 5.932567 4.245661 7.283235 4.351681 0.000000 11.616376 6.002680 3.411986 5.332778 3.876869 3.455586 7.404777 6.166588 4.696407 5.888987 2.177754 8.113477 8.316302 1.094313 2.188537 9.506165 9.685151 10.222014 5.493205 7.239841 4.907242 6.837042 2.528453 7.699499 8.091898 0.000000 9.824265 4.575885 2.082359 4.501027 3.325318 3.904298 5.845945 5.751621 5.332543 6.076814 3.434101 6.231500 6.985925 2.199555 1.095950 7.585941 8.222965 8.489492 3.755056 6.671420 5.998403 7.162710 4.356938 5.653628 7.057428 2.527988 0.000000 2.600424 4.612806 6.790463 5.912829 6.958491 8.321762 3.463025 6.529849 8.749691 7.947717 9.362955 2.182236 3.922404 9.221061 7.983694 1.093804 3.431679 2.167545 4.730621 6.101600 9.833136 8.535742 10.393131 2.510862 5.013227 10.155257 8.089970 0.000000 2.752320 4.667159 7.227883 5.255931 6.653907 7.602025 3.448997 5.008746 7.396064 6.207807 8.943230 3.912512 2.171693 9.364929 8.550947 3.444597 1.098015 2.184889 5.486722 4.153106 8.321272 6.355166 9.747978 5.008844 2.478578 10.433895 9.111657 4.340836 0.000000 0.989021 6.132684 8.727870 7.050853 8.411664 9.534897 4.727387 7.040277 9.490885 8.341831 10.820907 4.422025 3.949730 11.054692 10.048025 3.246042 2.548877 1.988035 6.736702 6.207761 10.471869 8.549609 11.713892 5.377082 4.657692 12.096153 10.425379 3.571588 2.395336 0.000000 1.1498104 0.1959261 0.1698808 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7702 LenP2D= 25535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.90D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.275891323296 -762.365250533980 -0.089359210684 -762.460507411664 -0.095256877684 -762.454186847872 0.006320563793 -762.517677044338 -0.063490196467 -762.522845392053 -0.005168347715 -762.523149895340 -0.000304503287 -762.523242468878 -0.000092573538 -762.523246588835 -0.000004119957 -762.523261706395 -0.000015117560 -762.523261703458 0.000000002937 -762.523261869638 -0.000000166180 -762.523261917438 -0.000000047800 -762.523261926115 -0.000000008677 -762.523261926775 -0.000000000660 -762.523261926795 -0.000000000020 -762.523261926802 -0.000000000006 -762.523261927 17 7.593074914308e+02 -4.092977478278e+03 1.412258084606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22163497e-01 -5.55455988e-01 4.52768775e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.025713644 -0.005150427 0.001842473 -0.003172914 -0.003108353 0.001676595 -0.020656860 -0.004981224 -0.001870280 0.002796668 0.023593916 0.001551946 -0.011494220 0.008168470 0.000359979 0.010444007 -0.006598506 -0.000084256 0.016243316 0.007914993 -0.004475631 -0.004008912 -0.010887137 -0.001402980 0.014615028 0.001963144 0.001577225 -0.010847929 -0.008578863 -0.001584347 -0.004557835 -0.017638361 -0.001611301 0.006007446 0.002506653 -0.000886772 0.006212151 -0.003710838 0.003444520 0.000711895 0.020282746 0.001547612 0.013113160 0.005021970 0.001044841 -0.004015759 0.000583594 0.000846167 0.000948394 0.000016125 -0.000549052 -0.000630585 0.003985749 -0.004309228 0.007520003 -0.002782312 -0.000123543 -0.003611753 0.000076238 -0.000168737 0.005195366 -0.004397738 0.000047624 -0.000038270 -0.003141052 -0.000569713 0.003495023 -0.002674623 0.000023351 0.002673416 0.001411034 -0.002048241 0.001495664 0.000298799 0.001102407 0.004527522 0.001928888 0.000444160 -0.000534921 0.000447649 -0.000021208 -0.002872399 0.000622112 -0.001063557 -0.003313956 -0.004813106 0.004970042 -0.000529101 -0.000359538 0.000289909 0.025713644 0.006956868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.531213214970 -762.531255982128 -0.000042767159 -762.531255253316 0.000000728813 -762.531256320791 -0.000001067475 -762.531256389540 -0.000000068749 -762.531256421126 -0.000000031586 -762.531256421889 -0.000000000763 -762.531256421964 -0.000000000075 -762.531256421952 0.000000000012 -762.531256422 9 7.587464534778e+02 -4.071902683436e+03 1.401952164823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790207 -14.020920 -14.006897 -9.964196 -9.953522 -9.947879 -9.943738 -9.941811 -9.925908 -9.925648 -9.919574 -9.911820 -9.910578 -9.908717 -9.908134 -9.905532 -9.902858 -9.900772 -0.966679 -0.884727 -0.857325 -0.777258 -0.764863 -0.732673 -0.689147 -0.685113 -0.680276 -0.647567 -0.587954 -0.583736 -0.566792 -0.565679 -0.526066 -0.497121 -0.492903 -0.478916 -0.471413 -0.450824 -0.431112 -0.413895 -0.408015 -0.395585 -0.382060 -0.380550 -0.379631 -0.367775 -0.363801 -0.357340 -0.356412 -0.333168 -0.330853 -0.322410 -0.309163 -0.302191 -0.295788 -0.284170 -0.250255 -0.232247 -0.230172 -0.219199 -0.204910 -0.159567 -0.083777 -0.050659 -0.041705 -0.028258 0.002353 0.032653 0.040678 0.080925 0.089698 0.102687 0.108395 0.114852 0.122551 0.128596 0.131233 0.135950 0.140846 0.153946 0.155563 0.166074 0.172444 0.180831 0.184633 0.199242 0.211978 0.218112 0.222934 0.230105 0.244012 0.253367 0.258040 0.260810 0.269420 0.282153 0.291168 0.295633 0.298650 0.305477 0.311231 0.326859 0.330429 0.331993 0.333703 0.344037 0.347938 0.356328 0.363334 0.366210 0.366868 0.371116 0.374090 0.380683 0.384877 0.390201 0.397891 0.402401 0.407011 0.414978 0.422720 0.424715 0.434309 0.438000 0.447881 0.454199 0.462105 0.466105 0.481398 0.491855 0.501170 0.527340 0.533758 0.539795 0.577823 0.581041 0.592729 0.599839 0.607396 0.618860 0.634704 0.642799 0.651428 0.666158 0.685624 0.694226 0.699534 0.703263 0.717689 0.726821 0.751802 0.760490 0.770412 0.833341 0.858813 0.883011 0.899365 0.909785 0.920030 0.932430 0.947064 0.957871 0.963976 0.985682 1.001533 1.005056 1.033189 1.045566 1.048093 1.081399 1.115589 1.135259 1.173428 1.180313 1.185726 1.199742 1.225326 1.259390 1.295020 1.337873 1.400654 1.440311 1.460438 1.489658 1.531759 1.729011 22.261265 22.309754 22.457657 22.525373 22.543914 22.569575 22.577622 22.613325 22.623161 22.659592 22.692103 22.708664 22.724014 22.771462 22.781954 31.533294 31.560461 41.521262 29.117064 22.044616 22.045767 15.957408 15.955313 15.957161 15.952541 15.955550 15.954183 15.954073 15.955242 15.954924 15.955766 15.954791 15.954954 15.954923 15.954613 15.954731 2.581758 1.803668 1.893149 1.578081 1.593133 1.666113 1.683234 1.646571 1.688737 1.767856 1.603860 1.525586 1.556411 1.597039 1.549245 1.501083 1.348986 1.497686 1.407267 1.322819 1.426973 1.435507 1.300638 1.348538 1.235083 1.359950 1.166298 1.331227 1.501811 1.421429 1.282883 1.449177 1.430914 1.671561 1.542499 1.225273 1.794462 1.306610 1.485905 1.185129 1.137384 1.847337 1.532463 1.608270 1.565843 1.451746 1.371079 1.619022 1.706890 1.473850 1.685526 1.411197 1.432546 1.598743 1.379282 1.256772 1.215133 1.807390 1.386700 1.344586 1.499091 1.347120 1.702779 1.568968 1.677730 1.526131 1.613963 1.463421 1.186341 1.352861 1.276519 1.105872 1.217713 1.468922 1.354545 1.781579 1.498691 1.535082 1.435923 1.337013 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PT1860.400S 2018-03-22T13:54:24.000+01:00 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 28 29 30 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.428128 -0.499963 -0.042457 0.357384 -0.216258 0.479092 0.437908 -0.415540 -0.464919 -0.234170 -0.324362 -0.409631 -0.352537 -0.185687 -0.392395 -0.339490 -0.410570 0.296140 0.328525 0.270611 0.235786 0.224967 0.246543 0.252648 0.275579 0.231648 0.239322 0.257329 0.229511 0.353114 0.00000 -9.94788 -9.94374 -9.94181 -9.92591 -9.92565 -9.91957 -9.91182 -9.91058 -9.90872 -9.90813 -9.90553 -9.90286 -9.90077 -0.96668 -0.88473 -0.85732 -0.77726 -0.76486 -0.73267 -0.68915 -0.68511 -0.68028 -0.64757 -0.58795 -0.58374 -0.56679 -0.56568 -0.52607 -0.49712 -0.49290 -0.47892 -0.47141 -0.45082 -0.43111 -0.41390 -0.40801 -0.39559 -0.38206 -0.38055 -0.37963 -0.36778 -0.36380 -0.35734 -0.35641 -0.33317 -0.33085 -0.32241 -0.30916 -0.30219 -0.29579 -0.28417 -0.25026 -0.23225 -0.23017 -0.21920 -0.20491 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85944 0.94842 0.89952 1.02549 1.16519 1.26230 0.29606 0.37257 0.47480 1.15903 0.83121 0.81250 0.76251 0.95756 1.00589 1.17921 0.08723 0.21313 0.47453 1.15969 0.83039 0.87857 0.75520 1.10358 0.99181 0.84543 0.20007 0.01725 0.30248 1.17437 0.81396 0.76527 0.31482 0.86739 0.91942 0.79183 -0.06604 -0.11980 0.18677 1.17430 0.81378 0.75268 0.46307 0.92770 0.85814 0.81091 0.08343 0.07941 0.23538 1.17435 0.81389 0.75894 0.40217 0.91166 0.93063 0.76940 -0.24889 -0.19983 0.20645 1.17435 0.81417 0.76051 0.31980 0.82215 0.91102 0.84929 -0.07474 -0.09945 0.05649 1.17429 0.81412 0.74504 0.54441 0.93668 0.89689 0.80687 0.13125 0.05963 0.27210 1.17432 0.81411 0.74533 0.55445 0.93090 0.90196 0.79901 0.18047 0.08988 0.26732 1.17442 0.81410 0.75490 0.54070 0.91687 0.94032 0.74302 -0.04082 0.14330 0.24587 1.17441 0.81403 0.75789 0.53943 0.93315 0.93518 0.73370 0.12674 0.07686 0.23547 1.17436 0.81410 0.74889 0.55226 0.91699 0.88824 0.81556 0.10925 0.17951 0.22250 1.17434 0.81410 0.74985 0.53106 0.91759 0.89195 0.81792 0.07037 0.16359 0.21186 1.17439 0.81416 0.75560 0.51081 0.93063 0.92375 0.76114 0.10065 -0.04024 0.24970 1.17441 0.81418 0.76805 0.49744 0.87614 0.95405 0.75436 0.15172 0.16985 0.22289 1.17435 0.81414 0.75087 0.53277 0.92494 0.88320 0.81878 0.06527 0.14882 0.21236 1.17433 0.81415 0.74396 0.54050 0.91512 0.88209 0.83562 0.09636 0.15471 0.23088 1.17445 0.81408 0.77335 0.31616 0.75221 0.92003 0.85897 -0.00583 -0.00951 0.13131 0.47650 0.18158 0.51581 0.23716 0.51484 0.25161 0.51638 0.26196 0.51483 0.24042 0.51463 0.24621 0.51587 0.23682 0.51370 0.25719 0.51697 0.24027 0.51133 0.23798 0.51365 0.26832 0.48561 0.16278 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 28 29 30 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.436121 -0.482791 -0.084459 0.352011 -0.198793 0.481224 0.466409 -0.381288 -0.457774 -0.232680 -0.326865 -0.421672 -0.342630 -0.180593 -0.383102 -0.325502 -0.387723 0.274783 0.341922 0.247031 0.233544 0.221661 0.244751 0.239159 0.247308 0.229108 0.242757 0.250691 0.218024 0.351609 0.00000 5.90426881e-01 -5.61062692e-01 3.14217493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5007 -1.4261 0.7987 2.2189 -88.2610 -92.8271 -109.2958 10.4807 -5.1262 -5.0640 8.5336 3.9675 -12.5012 10.4807 -5.1262 -5.0640 84.7056 4.0708 -6.1606 5.3533 -48.3728 38.0615 -13.2084 4.1537 -4.7861 19.4068 -6070.8001 -1122.5857 -200.9552 467.5372 -202.5152 39.5803 37.9498 23.3432 52.4180 -1146.1544 -1187.3862 -253.2597 -73.8567 13.9230 16.5378 0 -762.5312564 8.638E-9 5.104E-5 6.3445565,2.9497763,-9.2943328,7.7921485,-3.8111849,-3.7649299 C01 [X(C15H12N2O1)] 0.5904269 -0.5610627 0.3142175 @ -0.000068807 0.000036515 -0.000010175 -0.000024866 -0.000065756 -0.000137476 -0.000060937 0.000080404 0.000063863 0.000030184 0.000233830 0.000049156 -0.000054512 -0.000135619 0.000022485 0.000004919 -0.000003109 -0.000004416 0.000024395 -0.000037626 0.000079644 0.000060999 -0.000147823 -0.000020384 0.000071943 0.000033858 0.000016135 -0.000098531 0.000010087 -0.000015871 0.000014046 -0.000017848 -0.000017161 -0.000058663 0.000029680 -0.000012025 0.000043171 0.000009675 -0.000005155 0.000025262 0.000010255 0.000059456 -0.000022226 -0.000028691 -0.000163952 0.000076874 0.000000818 0.000008425 0.000004600 0.000026863 -0.000018068 -0.000004234 -0.000027531 0.000012701 0.000043043 0.000034787 0.000027776 -0.000018849 0.000013951 0.000006797 0.000008113 -0.000005475 -0.000007985 0.000000049 -0.000005986 -0.000000640 0.000000099 -0.000015361 -0.000006911 0.000006899 -0.000011231 -0.000007466 -0.000019209 -0.000016163 0.000008489 -0.000004559 0.000020533 0.000003166 0.000010447 0.000005525 0.000050196 -0.000022534 0.000007972 -0.000004076 0.000002903 -0.000025615 0.000017951 0.000029978 -0.000010919 0.000005523 224.17329999999987 AuxInfo=1/0/N:10,14,9,11,8,12,13,16,17,15,6,7,18,4,5,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s5;s2;s4;s6;s8s9;s6;s7;s7;s11;s3s14;s12;s13;s1s16s17;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000279590 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:10,14,9,11,8,12,13,16,17,15,6,7,18,4,5,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s5;s2;s4;s6;s8s9;s6;s7;s7;s11;s3s14;s12;s13;s1s16s17;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21095.inp" -scrdir="/scratch/" chk=000279590-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 000279590 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 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 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| 0.000333 0.000063 0.009495 0.002981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.482390e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1148.6728196322 204 480 204 62 62 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 30 30 30 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 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,14,9,11,8,12,13,16,17,15,6,7,18,4,5,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s5;s2;s4;s6;s8s9;s6;s7;s7;s11;s3s14;s12;s13;s1s16s17;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.665817 0.000000 8.214058 2.657312 0.000000 6.711968 1.389719 2.418802 0.000000 8.020077 2.395614 1.383426 1.457267 0.000000 9.225123 3.733941 2.482412 2.517302 1.443198 0.000000 4.255514 1.413689 4.031684 2.550655 3.774436 5.042442 0.000000 6.869299 2.509037 3.699746 1.411472 2.461618 2.855321 3.175163 0.000000 9.307441 4.271884 3.768563 2.887544 2.483887 1.431231 5.366954 2.473099 0.000000 8.232927 3.781891 4.205810 2.462769 2.823637 2.439684 4.590491 1.425547 1.398957 0.000000 10.461067 4.842620 2.841169 3.798037 2.449657 1.433830 6.222630 4.287108 2.526074 3.779257 0.000000 3.700516 2.431875 4.712291 3.748769 4.782549 6.142955 1.425556 4.498501 6.610634 5.902959 7.201484 0.000000 3.761978 2.500592 5.072559 3.160890 4.540568 5.601444 1.421077 3.229417 5.611923 4.589892 6.901964 2.443616 0.000000 10.595660 4.955320 2.439783 4.240235 2.783594 2.452542 6.363127 5.086836 3.785857 4.889970 1.397779 7.135773 7.247115 0.000000 9.516874 4.003801 1.347245 3.656155 2.346481 2.808586 5.368887 4.806581 4.237583 5.020797 2.436559 5.972293 6.405498 1.429824 0.000000 2.406248 3.732468 6.100013 4.982973 6.120930 7.448029 2.467053 5.523113 7.796902 6.946858 8.558830 1.405176 2.828704 8.526322 7.359273 0.000000 2.484561 3.777297 6.386368 4.556499 5.935704 7.009658 2.460022 4.545505 6.969705 5.868963 8.311497 2.814579 1.411508 8.624336 7.720024 2.446532 0.000000 1.409450 4.259114 6.825254 5.311497 6.610770 7.824868 2.847427 5.542210 7.953361 6.932321 9.052545 2.438803 2.450443 9.194616 8.138500 1.414128 1.413748 0.000000 6.166338 1.032038 2.084843 2.006561 2.395499 3.836766 2.105223 3.342439 4.677312 4.461374 4.694342 2.632183 3.366379 4.517324 3.364321 4.015394 4.532893 4.794432 0.000000 6.121607 2.812473 4.592223 2.180287 3.463463 3.945810 2.967900 1.091987 3.443967 2.174559 5.377889 4.266258 2.649376 6.154732 5.782798 5.067248 3.799466 4.875477 3.795802 0.000000 10.329343 5.366965 4.666466 3.982886 3.476979 2.192356 6.450527 3.467315 1.095390 2.177328 2.781554 7.701158 6.630529 4.168649 4.911712 8.875630 7.963922 8.992236 5.747454 4.345411 0.000000 8.548767 4.670691 5.301152 3.440137 3.919498 3.435767 5.277724 2.170193 2.161654 1.096105 4.679800 6.600305 5.037400 5.880818 6.098894 7.514212 6.181826 7.332401 5.440488 2.471109 2.506294 0.000000 11.399834 5.839167 3.937456 4.696258 3.449159 2.188673 7.191208 4.951030 2.772089 4.158338 1.096292 8.223338 7.773047 2.173745 3.441165 9.564659 9.183236 9.996131 5.760308 6.022360 2.577079 4.881844 0.000000 4.571139 2.638813 4.392515 3.967909 4.730208 6.133027 2.182142 4.936043 6.790357 6.268686 7.034554 1.096340 3.437486 6.791288 5.539336 2.166196 3.910892 3.430152 2.436029 4.893944 7.874887 7.066451 8.089986 0.000000 4.642473 2.770496 5.071026 2.953560 4.311371 5.159952 2.187565 2.684304 4.979651 3.895055 6.504503 3.441536 1.092564 7.016417 6.355301 3.919777 2.163099 3.431479 3.721215 2.083730 5.932567 4.245662 7.283235 4.351680 0.000000 11.616377 6.002680 3.411987 5.332778 3.876869 3.455585 7.404777 6.166588 4.696406 5.888987 2.177754 8.113477 8.316303 1.094313 2.188537 9.506164 9.685150 10.222014 5.493206 7.239841 4.907241 6.837042 2.528453 7.699499 8.091898 0.000000 9.824265 4.575885 2.082360 4.501027 3.325319 3.904298 5.845946 5.751621 5.332543 6.076814 3.434102 6.231500 6.985925 2.199555 1.095950 7.585941 8.222964 8.489492 3.755057 6.671420 5.998402 7.162710 4.356938 5.653628 7.057428 2.527988 0.000000 2.600424 4.612807 6.790463 5.912829 6.958491 8.321762 3.463025 6.529849 8.749692 7.947718 9.362955 2.182237 3.922404 9.221061 7.983695 1.093805 3.431679 2.167546 4.730622 6.101601 9.833137 8.535743 10.393131 2.510862 5.013227 10.155258 8.089971 0.000000 2.752321 4.667159 7.227883 5.255931 6.653907 7.602024 3.448997 5.008746 7.396064 6.207807 8.943230 3.912512 2.171693 9.364928 8.550948 3.444597 1.098015 2.184889 5.486722 4.153107 8.321272 6.355167 9.747978 5.008844 2.478578 10.433895 9.111658 4.340836 0.000000 0.989021 6.132684 8.727870 7.050853 8.411664 9.534896 4.727387 7.040277 9.490885 8.341832 10.820907 4.422025 3.949730 11.054691 10.048026 3.246042 2.548878 1.988035 6.736702 6.207762 10.471869 8.549610 11.713892 5.377082 4.657692 12.096153 10.425379 3.571588 2.395336 0.000000 C15H12N2O 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 0 0 0 224.17329999999987 AuxInfo=1/0/N:10,14,9,11,8,12,13,16,17,15,6,7,18,4,5,3,2,1/E:(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3s4;s5;s2;s4;s6;s8s9;s6;s7;s7;s11;s3s14;s12;s13;s1s16s17;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1498104 0.1959261 0.1698808 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= 8778 NPrTT= 45564 LenC2= 7702 LenP2D= 25535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.90D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.299729264104 -762.382956646813 -0.083227382709 -762.464891458720 -0.081934811907 -761.944215926478 0.520675532243 -762.469687133611 -0.525471207133 -762.530429394173 -0.060742260562 -762.531219460558 -0.000790066385 -762.531347704344 -0.000128243786 -762.531358447587 -0.000010743243 -762.531362337248 -0.000003889661 -762.531274948225 0.000087389023 -762.531275172480 -0.000000224254 -762.531275090140 0.000000082340 -762.531275302293 -0.000000212153 -762.531275313790 -0.000000011498 -762.531275314453 -0.000000000662 -762.531275314550 -0.000000000098 -762.531275314561 -0.000000000010 -762.531275315 18 7.587463367872e+02 -4.071902285919e+03 1.401951854185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940993. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 1.12D+03 2.26D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 1.82D+02 3.74D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 9.03D-01 7.63D-02. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 4.06D-04 1.43D-03. 74 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 8.95D-08 2.56D-05. 13 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 9.08D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 2.25D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.030 3.848 198.455 -2.030 5.420 77.854 637.611 -5.757 463.787 -7.053 16.017 126.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1755.500S 2018-03-22T14:01:50.000+01:00 -18.79021 -14.02092 -14.00690 -9.96419 -9.95353 -9.94788 -9.94374 -9.94181 -9.92591 -9.92565 -9.91958 -9.91182 -9.91059 -9.90872 -9.90814 -9.90553 -9.90287 -9.90078 -0.96668 -0.88473 -0.85733 -0.77726 -0.76487 -0.73267 -0.68915 -0.68512 -0.68028 -0.64757 -0.58796 -0.58374 -0.56679 -0.56568 -0.52607 -0.49712 -0.49290 -0.47892 -0.47142 -0.45082 -0.43111 -0.41390 -0.40802 -0.39559 -0.38206 -0.38055 -0.37963 -0.36778 -0.36380 -0.35734 -0.35641 -0.33317 -0.33086 -0.32241 -0.30917 -0.30220 -0.29579 -0.28417 -0.25026 -0.23225 -0.23018 -0.21920 -0.20491 -0.15957 -0.08378 -0.05066 -0.04171 -0.02826 0.00235 0.03265 0.04068 0.08092 0.08970 0.10268 0.10839 0.11485 0.12255 0.12859 0.13123 0.13595 0.14084 0.15394 0.15555 0.16607 0.17244 0.18083 0.18463 0.19923 0.21197 0.21810 0.22293 0.23009 0.24401 0.25334 0.25798 0.26079 0.26940 0.28215 0.29114 0.29559 0.29864 0.30546 0.31122 0.32684 0.33040 0.33197 0.33369 0.34404 0.34792 0.35634 0.36330 0.36621 0.36686 0.37113 0.37410 0.38067 0.38488 0.39020 0.39786 0.40240 0.40702 0.41502 0.42272 0.42471 0.43430 0.43799 0.44790 0.45419 0.46209 0.46608 0.48139 0.49187 0.50118 0.52735 0.53376 0.53979 0.57782 0.58101 0.59272 0.59984 0.60739 0.61884 0.63470 0.64282 0.65142 0.66614 0.68563 0.69422 0.69954 0.70328 0.71769 0.72684 0.75181 0.76053 0.77044 0.83334 0.85881 0.88302 0.89935 0.90978 0.92003 0.93242 0.94702 0.95787 0.96397 0.98569 1.00154 1.00504 1.03318 1.04557 1.04808 1.08141 1.11553 1.13524 1.17344 1.18029 1.18570 1.19974 1.22530 1.25938 1.29502 1.33787 1.40065 1.44029 1.46046 1.48961 1.53175 1.72902 22.26126 22.30975 22.45765 22.52537 22.54391 22.56957 22.57762 22.61332 22.62316 22.65959 22.69210 22.70866 22.72401 22.77146 22.78195 31.53329 31.56046 41.52126 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 28 29 30 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.436128 -0.482855 -0.084375 0.352094 -0.198988 0.481180 0.466412 -0.381241 -0.457698 -0.232617 -0.326850 -0.421640 -0.342745 -0.180545 -0.383133 -0.325459 -0.387752 0.274810 0.341928 0.247038 0.233527 0.221647 0.244743 0.239160 0.247322 0.229102 0.242755 0.250681 0.218021 0.351608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.084520 -0.140927 -0.084375 0.352094 -0.198988 0.481180 0.466412 -0.134203 -0.224171 -0.010970 -0.082108 -0.182480 -0.095423 0.048557 -0.140379 -0.074778 -0.169730 0.274810 0.00000 -5.90620519e-01 5.88177061e-01 2.59299176e-01 3.38029734e+02 3.84814931e+00 1.98454858e+02 -2.02957783e+00 5.41964072e+00 7.78536697e+01 -0.0008 -0.0005 -0.0004 2.8852 6.5610 7.8078 33.9635 38.7359 79.7229 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 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|A|A|A|A|A|A|A|A|A 33.9305 38.7051 79.7192 131.8720 157.6575 181.8888 203.6197 248.1158 283.5340 333.7749 359.3790 395.1567 412.6131 419.1256 427.1649 471.7110 496.8630 503.5662 517.0768 545.2657 578.2533 619.1668 639.3095 646.2775 704.8392 743.9091 752.7978 755.9941 771.1502 796.2782 798.1899 802.0641 820.6243 832.8254 839.2807 869.2548 892.9402 923.3150 934.8111 947.7509 967.8235 986.7093 996.8379 1030.5915 1063.2085 1079.5671 1108.4518 1140.4269 1143.8902 1177.4328 1191.2044 1222.1130 1236.0779 1243.2292 1259.5587 1295.2599 1326.7622 1355.7562 1370.9010 1390.8028 1413.9280 1415.3309 1438.7959 1455.4771 1486.6464 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